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authorNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
committerNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
commite0c6872cf40896c7be36b11dcc744620f10adf1d (patch)
tree60335e10d2f4354b0674ec22d7b53f0f8abee672 /macros/latex/contrib/chemmacros
Initial commit
Diffstat (limited to 'macros/latex/contrib/chemmacros')
-rw-r--r--macros/latex/contrib/chemmacros/README64
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.history377
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.acid-base.code.tex164
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.all.code.tex75
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.base.code.tex484
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.charges.code.tex157
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.chemformula.code.tex244
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.errorcheck.code.tex130
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.greek.code.tex72
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.isotopes.code.tex235
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.lang.code.tex177
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.mechanisms.code.tex165
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.newman.code.tex212
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.nomenclature.code.tex899
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.orbital.code.tex576
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.particles.code.tex141
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.phases.code.tex140
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.polymers.code.tex166
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.reactions.code.tex433
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.redox.code.tex440
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.scheme.code.tex310
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex514
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.symbols.code.tex89
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.thermodynamics.code.tex147
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.tikz.code.tex187
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.units.code.tex56
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.module.xfrac.code.tex137
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros.sty272
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros4.sty4100
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros5.sty325
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros_en.pdfbin0 -> 1042240 bytes
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros_en.tex3711
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diff --git a/macros/latex/contrib/chemmacros/README b/macros/latex/contrib/chemmacros/README
new file mode 100644
index 0000000000..d6b3a3a4cc
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/README
@@ -0,0 +1,64 @@
+--------------------------------------------------------------------------
+the CHEMMACROS package v5.8b 2017/08/28
+
+ comprehensive support for typesetting chemistry documents
+
+--------------------------------------------------------------------------
+Clemens Niederberger
+Web: https://github.com/cgnieder/chemmacros/
+E-Mail: contact@mychemistry.eu
+--------------------------------------------------------------------------
+Copyright 2011-2017 Clemens Niederberger
+
+This work may be distributed and/or modified under the
+conditions of the LaTeX Project Public License, either version 1.3
+of this license or (at your option) any later version.
+The latest version of this license is in
+ http://www.latex-project.org/lppl.txt
+and version 1.3 or later is part of all distributions of LaTeX
+version 2005/12/01 or later.
+
+This work has the LPPL maintenance status `maintained'.
+
+The Current Maintainer of this work is Clemens Niederberger.
+--------------------------------------------------------------------------
+The chemmacros package consists of the following files
+ == STYLE FILES ==
+ chemmacros.sty
+ chemmacros4.sty
+ chemmacros5.sty,
+ == DOCUMENTATION FILES ==
+ chemmacros_en.tex
+ chemmacros_en.pdf,
+ README
+ chemmacros.history
+ == MODULE CODE FILES ==
+ chemmacros.module.acid.code.tex
+ chemmacros.module.all.code.tex
+ chemmacros.module.base.code.tex
+ chemmacros.module.charges.code.tex
+ chemmacros.module.chemformula.code.tex
+ chemmacros.module.errorcheck.code.tex
+ chemmacros.module.greek.code.tex
+ chemmacros.module.isotopes.code.tex
+ chemmacros.module.lang.code.tex
+ chemmacros.module.mechanisms.code.tex
+ chemmacros.module.newman.code.tex
+ chemmacros.module.nomenclature.code.tex
+ chemmacros.module.orbital.code.tex
+ chemmacros.module.particles.code.tex
+ chemmacros.module.phases.code.tex
+ chemmacros.module.polymers.code.tex
+ chemmacros.module.reactions.code.tex
+ chemmacros.module.redox.code.tex
+ chemmacros.module.scheme.code.tex
+ chemmacros.module.spectroscopy.code.tex
+ chemmacros.module.symbols.code.tex
+ chemmacros.module.thermodynamics.code.tex
+ chemmacros.module.tikz.code.tex
+ chemmacros.module.units.code.tex
+ chemmacros.module.xfrac.code.tex
+--------------------------------------------------------------------------
+If you have any ideas, questions, suggestions or bugs to report, please
+feel free to contact me.
+--------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.history b/macros/latex/contrib/chemmacros/chemmacros.history
new file mode 100644
index 0000000000..505e43a72f
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.history
@@ -0,0 +1,377 @@
+--------------------------------------------------------------------------
+the CHEMMACROS package
+
+ comprehensive support for typesetting chemistry documents
+
+--------------------------------------------------------------------------
+Clemens Niederberger
+--------------------------------------------------------------------------
+https://github.org/cgnieder/chemmacros/
+contact@mychemistry.eu
+--------------------------------------------------------------------------
+If you have any ideas, questions, suggestions or bugs to report, please
+feel free to contact me.
+--------------------------------------------------------------------------
+Copyright 2011-2017 Clemens Niederberger
+
+This work may be distributed and/or modified under the
+conditions of the LaTeX Project Public License, either version 1.3
+of this license or (at your option) any later version.
+The latest version of this license is in
+ http://www.latex-project.org/lppl.txt
+and version 1.3 or later is part of all distributions of LaTeX
+version 2005/12/01 or later.
+
+This work has the LPPL maintenance status `maintained'.
+
+The Current Maintainer of this work is Clemens Niederberger.
+--------------------------------------------------------------------------
+Version history
+2011/05/15 - version 1.0 - CTAN release
+2011/06/22 - version 1.1 - "LaTeXified" whole package for safer usage
+ - less user work required (like loading package
+ after another)
+ - more particle macros
+ - latin phrases
+ - extra units
+ - acid/base commands
+ - \mech
+ - \NMR
+ - \mhName, \setmhName, \newreaction, phases
+ - \renewstate, \setstatesubscript
+ - improved orbitals
+ - simpler package options, option german, bpchem
+ - bug fixes
+2011/10/28 - version 2.0 - rewritten in expl3
+ - customization via \chemsetup
+ - new commands \p, \fplus, \fminus, \fpch, \fmch,
+ \fscrp, \fsrcm, \fdelp, \fdelm, \orbital, \chemsetup
+ - various commands have a new syntax
+ - removed: \setmhName, \setredoxdist,
+ \setstatesubscript, \porb, \phorb, \pxorb, \pyorb,
+ \pzorb, \setorbheight, \solid, \liquid
+ - reaction environments work with hyperref and
+ varioref
+2011/11/03 - version 2.0a - minor bug fixes
+ - new feature for \Nu
+ - new command \ba
+2012/01/28 - version 3.0 - bundled with packages `formula' and `ghs'
+ - new commands \Ka, \Kb, \Kw
+ - commands can detect if font series is bold
+ - new package option "detect-bold"
+ - new package option "method" => choose between
+ `mhchem' and `formula' for internal uses.
+ - new package option "ghs" => load `ghs' or don't
+ - new package option "synchronize"
+ - new package option "strict"
+ - new command \iupac
+ - new command \listofreactions, reaction environments
+ with optional argument
+ - \cis, \trans, \tert without \xspace
+2012/01/30 - version 3.0a - bugfix in formula.sty
+ - renamed formula => chemformula
+ and ghs => ghsystem to make the names unique
+ (following a request by Karl Berry for TeXlive)
+2012/02/03 - version 3.0b - new command \DeclareChemParticle, updated
+ documentation
+2012/02/05 - version 3.0c - renamed pictogram files (following a request by
+ Karl Berry for TeXlive)
+ - new package option "Nu"
+2012/02/10 - version 3.0d - several bugfixes in chemformula
+ - bugfixes with \DeclareChemParticle
+ - new command \RenewChemParticle
+ - new option phases / pos
+ - new commands \DeclareChemPhase, \RenewChemPhase,
+ \phase
+ - changed default behaviour of phases
+ - removed optional argument from \sld and \lqd
+ - new arrow type <>
+2012/02/19 - version 3.1 - new commands \DeclareChemIUPAC and \RenewChemIUPAC
+ - new option "option/iupac"
+ - deprecated option: "option/EZ"
+ - deprecated commands:
+ \newreaction => \DeclareChemReaction
+ \setnewstate => \DeclareChemState
+ \renewstate => \RenewChemState
+ \Rcip => \R
+ \Scip => \S
+ \Dfi => \D
+ \Lfi => \L
+ - new arrow types -/>, </- and <o>
+ - new commands \DeclareChemArrow, \RenewChemArrow and
+ \ShowChemArrow
+2012/02/26 - version 3.1a - "operator" p rewritten to follow IUPAC
+ recommendations
+ - new option "acid-base/p-style"
+ - deprecated option: "option/detect-bold"
+2012/03/03 - version 3.1b - arrow types are stored in a sequence to automate the
+ search and replace in the right order
+ - new arrow type ==
+ - IUPAC compliance for stoichiometric factors
+ - new handling of super- and subscripts to correct
+ various flaws: clear distinction between isotope and
+ formula
+ - new option charge-vshift
+ - IUPAC compliance for \Delta and \ox
+2012/03/14 - version 3.1c - compatibility with KOMA's global option
+ "version = <value>"
+ - bugfix in the list of reactions
+ - improved arrow labels
+2012/03/20 - version 3.2 - new: option input via @{<options>}
+ - improved list of reactions: resetting the "reaction"
+ counter now doesn't cause errors any more
+ - \AddRxnDesc added which allows to add descriptions
+ to each reaction in the "reactions" environment
+2012/05/07 - version 3.3 - new environment `experimental' that allows some
+ formatting for the for displaying of measurement
+ results
+ - more greek letters for the \iupac command
+ - \ch now bypasses \ref{}, \label{}, and \intertext{}
+ - small adjustments of the iupac commands \| and \-
+ - bug fix: option `upgreek' is now working and was
+ renamed to `greek'
+ - proper language support
+2012/05/13 - version 3.3a - Italian translations of the H, EUH and P statements
+ - \hapto and \bridge
+2012/05/18 - version 3.3b - compatibility with MiKTeX
+2012/05/18 - version 3.3c - fix in the `ghsystem/language' option
+2012/07/24 - version 3.3d - additional picture file type `pdf'
+ - default bond length set to 1.1667ex
+ - bug fix in the bonds
+ - added kerning to cip commands, new option
+ `iupac/cip-kern'
+ - bug fix: messages needed to be defined before the
+ options
+2012/08/21 - version 3.3e - new option ox/align=center|right
+ - a new option to \NMR and to \J
+2012/09/11 - version 3.4 - cleaned a little, minor bug fixes
+ - switched to internal scratch variables
+ - new command \bond, more bond types
+ - new commands \DeclareChemBond, \DeclareChemBondAlias,
+ \RenewChemBond and \ShowChemBond
+ - radical point thicker, new options `radical-style'
+ and `radical-radius'
+2012/10/03 - version 3.4a - bug fix in coupling constant \J
+2013/01/04 - version 3.4b - bug fix in the sub- and superscript handling
+2013/01/28 - version 3.5 - disallow breaks at bonds
+ - allow breaks after arrows
+ - made some spaces in chemformulas stretch- and
+ shrinkable
+ - various internal code improvements
+ - changed defaults for horizontal spaces that have in
+ set in ex into corresponding values in em.
+ - improvements to the placement of sub- and superscripts
+2013/02/19 - version 3.5a - bug fix: `ghsystem' recognizes language again
+2013/02/26 - version 3.6 - support for use with the `breqn' package
+ - chemformula: math escaping also via \(\)
+ - chemformula internal: clearer escaping macros
+ - new options: `radical-vshift', `radical-hshift'
+ and `radical-space'
+ - bug fix: `radical-...' options are now correctly set
+ - stoichiometric factors: add leading 0 if missing
+ - new option: `stoich-paren-parse'
+ - internal changes: be way more rigid about protected
+ and expandable macros
+ - internal changes: clearer distinction between
+ private macros and accessable module macros
+ - internal changes: clearer distinction between
+ document commands and module level commands
+ - chemformula's !()() syntax now also works with babel's
+ French
+2013/02/27 - version 3.6a - bug fix: escaped text and math stays escaped, i.e.
+ also arrow code like `<=>'
+2013/04/19 - version 3.6b - chemformula: new key `arrow-min-length'
+ - bug fix: stoichiometric fractions correctly displayed
+ - changed appearance of \cip to use upright parentheses
+2013/07/06 - version 4.0 - `chemformula' doesn't automatically load
+ `chemmacros' any more but can be used stand-alone
+ - option `bpchem' has been dropped
+ - improved detection of bold font series
+ - changed wrongly used \mbox in definition of \Ka,
+ \Kb and \Kw into \ensuremath
+ - adapt \mch and \pch to match `chemformula's
+ charges
+ - dropped option `method=mhchem'
+ - support for `kpfonts' and `newtxmath' upright
+ greek letters added, greek alphabet complete both
+ for uppercase and lowercase; this is handled by
+ the new package in the family: `chemgreek'
+ - \OX and \redox now work in `amsmath's environment
+ by ignoring the measuring phase
+ - language management with the help of the
+ `translations' package =>
+ recognize document language automatically and use
+ it if it a) is known to `chemmacros' and b) has
+ not been overwritten by the `language' option;
+ this also made minor changes to `ghsystem'
+ necessary; additionally this lead to changes in
+ the way phases are defined
+ - status of \Dfi and \Lfi changed from `deprecated'
+ to `dropped'
+ - new option `charges/partial-format'
+ - fixed wrongly written contents to the lor when
+ used together with `hyperref'
+ - new option `reaction/list-heading'
+ - option `charges/append' deprecated
+2013/08/07 - version 4.0a - extra pair of braces in definition of
+ \standardstate
+ - added missing \exp_not:n to the definitions of
+ \chemmacros_declare_phase:Nn and kin
+2013/08/24 - version 4.1 - changed `0' values in TikZ coordinates into `0pt'
+ see http://tex.stackexchange.com/q/128792/5049 and
+ http://tex.stackexchange.com/q/118467/5049 for
+ reference
+2013/10/28 - version 4.2 - changed particles with electron pairs to use
+ \chlewis
+ - changed \Delta in thermodynamic state variables
+ into \ChemDelta for IUPAC compliance and defined
+ it as an operator
+ - change in the syntax of \DeclareChemState and
+ \RenewChemState and improved both internal
+ definition and user interface
+2013/10/31 - version 4.2a - bug bix in \hapto and \bridge
+2013/11/04 - version 4.2b - new IUPAC commands: \fac/\mer
+2013/11/20 - version 4.2c - step bundle version due to changes in `chemgreek'
+2013/12/15 - version 4.2d - small changes to the translating mechansim which
+ now seems to be more logical: `language=auto'
+ detects the current `babel' language and
+ `language=<lang>' overwrites to the chosen
+ language
+ - new options `acid-base/K-acid', `acid-base/K-base'
+ and `acid-base/K-water'
+ - adapt \ox to updates in `l3fp'
+2014/01/09 - version 4.2e - step bundle version due to changes in `ghsystem'
+2014/01/24 - version 4.3 - \NewChemIUPAC, \LetChemIUPAC
+ - \NewChemParticle
+ - \NewChemNMR
+ - \NewChemPhase
+ - \NewChemReaction, \RenewChemReaction
+ - \NewChemState
+ - added macro names with more meaningfule names to
+ each of the one-letter name commands
+ - changed behaviour of \DeclareChem to match
+ \DeclareRobustCommand, i.e., no check if command
+ is defined; added a \NewChem variant to each that
+ /does/ check; use \NewChem instead of \DeclareChem
+ for definitions
+ - new iupac command \dento
+ - new option choice `nmr/pos=super'
+ - bug fix in appearance of coupling nuclei
+ - new possibilities for formatting the output of the
+ NMR coupling constants output with \J:
+ `coupling-pos=side/sub', `coupling-nuclei-pre',
+ coupling-nuclei-post', `coupling-bonds-pre',
+ coupling-bonds-post', `coupling-symbol'
+ - internal changes to the greek letter mapping
+ selection mechanism
+ - deprecate package option `strict'
+ - deprecate package option `cmversion': also all
+ backwards compatibility for version 1 has been
+ dropped
+ - drop command \mhName
+2014/01/29 - version 4.4 - bug fix in the display of the coupling constant
+ - bug fix in phase definitions (need to adapt to
+ changes in `translations'
+ - new option `nmr/atom-number-cs'
+ - new option `nmr/coupling-pos-cs'
+2014/04/08 - version 4.5 - new option `acid-base/subscript'
+ - added Dutch translations
+2014/06/30 - version 4.5a - adapt to deprecated expl3 functions
+2014/08/08 - version 4.6 - from bundle to packages: packages `chemformula',
+ `ghsystem' and `chemgreek' no longer belong to the
+ bundle but now are packages of their own.
+2015/02/08 - version 4.7 - fix \iupac so active letters like | still work
+ inside other macros (\section, ...)
+ - Change the default subscripts of the equilibrium
+ constants to match the usage in the IUPAC Green
+ Book
+ - allow \NewChemPhase and friends after \begin{document}
+ - new optional argument to phase commands
+ - new options `nmr/method' and `nmr/connector'
+2015/09/11 - version 5.0 - the former chemmacros.sty is now chemmacros4.sty
+ and can be loaded through the `compatibility'
+ option
+ - chemmacros is now organized in separate modules
+ which either are preloaded or can be loaded by the
+ user with \usechemmodule
+ - various changes, see
+ http://www.mychemistry.eu/2015/06/chemmacros-development/
+ and the manual section 3.4. Upgrading from version
+ < 5.0 for details
+2015/09/23 - version 5.1 - add option `method' to `chemformula' module
+ - make module `scheme' compatible with `floatrow'
+ - add module hooks `before' and `after'
+2015/10/14 - version 5.2 - warn if compatibility version requested is higher
+ than the current version number
+ - enable to specify a minimal compatibility version
+ for a module
+ - add info message to `all' module
+ - add values `newest' and `latest' to the
+ compatibility option
+ - check for mhchem and chemformula and choose the
+ formula method accordingly
+ - fixes in the module hook mechanism
+ - fix in \chemmacros_if_module_loaded:n
+ - new internal module `errorcheck'
+2016/01/13 - version 5.3 - removed options `german' and `ngerman' (lang)
+ - remove deprecated pre-v5 macros (several modules)
+ - new option `atom-number-space' (spectroscopy)
+ - add \chemprime and ' shorthand (nomenclature)
+ - new option `space' (particles)
+ - TikZ decoration `wave' (tikz)
+2016/01/23 - version 5.3a - compatibility with chemscheme package (scheme)
+ - IUPAC shorthands only defined within \iupac
+ (nomenclature)
+2016/02/10 - version 5.4 - \NewChemEqConstant and family, new option
+ `eq-constant' (acid-base)
+ - added \ignorespacesafterend to environments
+ (reactions)
+ - fixed erroneous definition of \NewChemMacroset
+ (base)
+ - new option `explicit-zero-sign' (redox)
+2016/03/08 - version 5.5 - new module `polymers'
+2016/05/02 - version 5.6 - generalization of the formula method concept, new
+ methods `chemist' and `chemfig' (chemformula)
+ - use `tocbasic' for the list of reactions if
+ available (reactions)
+ - fix reaction environments to obey \thereaction
+ (reactions)
+ - add cleveref and fancyref support (reactions)
+ - add cleveref and fancyref support (scheme)
+ - \DeclareChemTranslation and
+ \DeclareChemTranslations
+ - moved translations from lang module to the
+ corresponding modules they belong to
+2016/05/04 - version 5.6a - fix small but annoying bugs (base and chemformula)
+2016/06/07 - version 5.7 - \iupac gets an optional argument for setting
+ options (nomenclature)
+ - \latin always defined by chemmacros (nomenclature)
+ - fix conflict with `achemso' (nomenclature)
+ - allow `chemscheme'/`chemstyle' to be loaded after
+ chemmacros (errorcheck)
+ - translation keys get internal prefix (translations)
+2016/06/08 - version 5.7a - rename functions which erroneously were assigned
+ to the `chemformula' module
+ - correct wrong dates in module files
+2016/10/05 - version 5.7b - small improvement of the errorcheck module
+2016/12/28 - version 5.7c - bug fix: typo in \chemmacros_tex_if:nnTF usage
+ (scheme)
+2017/04/17 - version 5.8 - new option `nmr-base-format' (spectroscopy)
+ - change \hapto and \dento to follow iupacs rules
+ according to IUPAC Red Book 2005. IR-10.2.5.2 The
+ eta convention (p.216) and IR-9.2.4.2 The
+ kappa convention (p.155f) (nomenclature)
+ - fix error in \chemmacros_allow_hyphens: definition
+ (nomenclature)
+ - new options `cip-inner-format', `cip-outer-format'
+ and `cip-number-format' (nomenclature)
+2017/06/13 - version 5.8a - changes to compatibility test: it now works also
+ for subreleases
+ - change behaviour of \ChemCompatibilityTo and
+ \ChemCompatibilityBetween in order to cope with
+ the changed compatibility test; adapt all files
+ reflecting those changes
+ - change behaviour of
+ \__chemmacros_break_point_insert:nnn so it does
+ nothing as last token in \iupac (nomenclature)
+2017/08/28 - version 5.8b - fix missing hyperref check
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.acid-base.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.acid-base.code.tex
new file mode 100644
index 0000000000..fb998832c9
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.acid-base.code.tex
@@ -0,0 +1,164 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `acid-base'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{acid-base}{2016/05/31 acid/base}
+
+\chemmacros_load_modules:n {charges}
+
+% --------------------------------------------------------------------------
+% equilibrium constants:
+
+\tl_new:N \l__chemmacros_equilibrium_constant_tl
+\tl_set:Nn \l__chemmacros_equilibrium_constant_tl {K}
+\prop_new:N \l__chemmacros_eq_constants_prop
+
+\prg_new_conditional:Npnn \chemmacros_if_eq_constant:Nn #1#2 {T,F,TF}
+ {
+ \cs_if_exist:NTF #1
+ {
+ \tl_if_eq:xnTF
+ { \prop_item:Nn \l__chemmacros_eq_constants_prop {#1} }
+ {#2}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+ { \prg_return_false: }
+ }
+\cs_generate_variant:Nn \tl_if_eq:nnTF {x}
+
+% #1: cs
+% #2: translation id and option name
+% #3: default translation
+\cs_new_protected:Npn \chemmacros_define_eq_constant:Nnn #1#2#3
+ {
+ \chemmacros_if_eq_constant:NnF {#1} {#2}
+ {
+ \cs_new_protected:Npn #1 {}
+ \prop_put:Nnn \l__chemmacros_eq_constants_prop {#1} {#2}
+ \tl_new:c {l__chemmacros_#2_tl}
+ \chemmacros_define_keys:nn {acid-base}
+ { #2 .tl_set:c = l__chemmacros_#2_tl }
+ }
+ \tl_set:cn
+ {l__chemmacros_#2_tl}
+ { \chemmacros_translate:n {#2} }
+ \chemmacros_if_compatibility:nnTF {>=} {5.7}
+ { \chemmacros_declare_translation:nnn {#2} {fallback} {#3} }
+ { \DeclareTranslationFallback {#2} {#3} }
+ \cs_set_protected:Npn #1
+ {
+ \ensuremath
+ {
+ \chemmacros_bold:n
+ {
+ \l__chemmacros_equilibrium_constant_tl
+ \c_math_subscript_token
+ { \tl_use:c {l__chemmacros_#2_tl} }
+ }
+ }
+ }
+ }
+
+\NewChemMacroset {EqConstant} {mmm}
+ { \chemmacros_define_eq_constant:Nnn #1 {#2} {#3} }
+
+\NewChemEqConstant \Ka {K-acid} { \mathrm{a} }
+\NewChemEqConstant \Kb {K-base} { \mathrm{b} }
+\NewChemEqConstant \Kw {K-water} { \mathrm{w} }
+
+\chemmacros_if_compatibility:nnT {>=} {5.4}
+ {
+ \chemmacros_define_keys:nn {acid-base}
+ { eq-constant .tl_set:N = \l__chemmacros_equilibrium_constant_tl }
+ }
+
+\chemmacros_define_keys:nn {acid-base}
+ {
+ p-style .choice: ,
+ p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl ,
+ p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit ,
+ p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup ,
+ p-style .initial:n = upright
+ }
+
+\cs_new_protected:Npn \chemmacros_p:n #1
+ {
+ \group_begin:
+ \mbox
+ {
+ \chemmacros_p_style:n {p}
+ \ensuremath {#1}
+ }
+ \group_end:
+ }
+
+\NewDocumentCommand \p {m} { \chemmacros_p:n {#1} }
+\NewDocumentCommand \pH {} { \chemmacros_p:n { \chemmacros_chemformula:n {H} } }
+\NewDocumentCommand \pOH {} { \chemmacros_p:n { \chemmacros_chemformula:n {OH} } }
+
+\NewDocumentCommand \pKa {o}
+ {
+ \chemmacros_p:n
+ {
+ \Ka \IfNoValueF {#1}
+ { {} \c_math_subscript_token { \chemmacros_bold:n {#1} } }
+ }
+ }
+
+\NewDocumentCommand \pKb {o}
+ {
+ \chemmacros_p:n
+ {
+ \Kb \IfNoValueF {#1}
+ { {} \c_math_subscript_token { \chemmacros_bold:n {#1} } }
+ }
+ }
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityTo{5.6}
+\DeclareTranslation {English} {K-acid} {\mathrm{a}}
+\DeclareTranslation {German} {K-acid} {\mathrm{s}}
+\DeclareTranslation {Dutch} {K-acid} {\mathrm{z}}
+
+\DeclareTranslation {English} {K-base} {\mathrm{b}}
+
+\DeclareTranslation {English} {K-water} {\mathrm{w}}
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\chemmacros_declare_translations:nn {K-acid}
+ {
+ German = \mathrm {s} ,
+ Dutch = \mathrm {z}
+ }
+\EndChemCompatibility
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2016/02/04 - \NewChemEqConstant and family, new option `eq-constant'
+2016/04/27 - moved translations from lang module to acid-base module
+2016/05/31 - adapt to changes in `lang' module
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.all.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.all.code.tex
new file mode 100644
index 0000000000..599b659819
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.all.code.tex
@@ -0,0 +1,75 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `all'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{all}{2016/03/07 load all libraries}
+
+\msg_new:nnn {chemmacros} {all-modules}
+ {
+ You~ are~ loading~ *all*~ of~ chemmacros'~ module~ through~ the~ `all'~
+ module!~ This~ is~ fine~ but~ not~ really~ encouraged.~ Do~ really~ need~
+ all~ of~ `isotopes' ,~ `mechanisms' ,~ `newman' ,~ `nomenclature' ,~
+ `orbital' ,~ `particles' ,~ `phases' ,~ `polymers' ,~ `reactions' ,~
+ `redox' ,~ `scheme' ,~ `spectroscopy' ,~ `symbols' ,~ `thermodynamics' ,~
+ `units' ...?
+ }
+
+\chemmacros_load_modules:n
+ {
+ base ,
+ errorcheck ,
+ lang ,
+ greek ,
+ chemformula ,
+ tikz ,
+ acid-base ,
+ charges ,
+ isotopes ,
+ mechanisms ,
+ newman ,
+ nomenclature ,
+ orbital ,
+ particles ,
+ phases ,
+ polymers ,
+ reactions ,
+ redox ,
+ scheme ,
+ spectroscopy ,
+ symbols ,
+ thermodynamics ,
+ units ,
+ xfrac
+ }
+
+\msg_info:nn {chemmacros} {all-modules}
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/10/14 - add info message discouraging the usage of this module
+ - add `errorcheck' module
+2016/03/07 - add `polymer' module
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.base.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.base.code.tex
new file mode 100644
index 0000000000..6e6b98094a
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.base.code.tex
@@ -0,0 +1,484 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `base'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{base}{2017/08/28 basic chemmacros module}
+
+% for the document hooks
+\ChemCompatibilityFrom{5.1}
+\RequirePackage {etoolbox}
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+\msg_new:nnn {chemmacros} {command-deprecated}
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+
+% define a deprecated command with hints to the corresponding new one:
+\cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2
+ {
+ \cs_set_protected:Npn #1
+ {
+ \msg_warning:nnnn {chemmacros} {command-deprecated} {#1} {#2}
+ #2
+ }
+ }
+
+\NewDocumentCommand \DeclareChemDeprecated {mm}
+ { \chemmacros_define_deprecated:NN #1 #2 }
+
+% --------------------------------------------------------------------------
+% define a macro set:
+% \NewChem... \RenewChem... \DeclareChem... \ProvideChem...
+% #1: macro names
+% #2: arg spec
+% #3: internal command call
+\cs_new_protected:Npn \chemmacros_new_macroset:nnn #1#2#3
+ {
+ \exp_args:Nc \NewDocumentCommand
+ {
+ NewChem
+ \str_upper_case:f { \tl_head:n {#1} }
+ \tl_tail:n {#1}
+ }
+ {#2}
+ {
+ \cs_if_free:NTF ##1
+ { #3 }
+ { \msg_error:nnn {chemmacros} {new-#1} {##1} }
+ }
+ \exp_args:Nc \NewDocumentCommand
+ {
+ RenewChem
+ \str_upper_case:f { \tl_head:n {#1} }
+ \tl_tail:n {#1}
+ }
+ {#2}
+ {
+ \cs_if_free:NTF ##1
+ { \msg_error:nnn {chemmacros} {renew-#1} {##1} }
+ { #3 }
+ }
+ \exp_args:Nc \NewDocumentCommand
+ {
+ DeclareChem
+ \str_upper_case:f { \tl_head:n {#1} }
+ \tl_tail:n {#1}
+ }
+ {#2}
+ {#3}
+ \exp_args:Nc \NewDocumentCommand
+ {
+ ProvideChem
+ \str_upper_case:f { \tl_head:n {#1} }
+ \tl_tail:n {#1}
+ }
+ {#2}
+ { \cs_if_free:NT ##1 { #3 } }
+ \msg_new:nnn {chemmacros} {new-#1}
+ {
+ You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N
+ \NewChem #1 ,~ but~ the~ command~ sequence~ \token_to_str:N ##1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+ \msg_new:nnn {chemmacros} {renew-#1}
+ {
+ You've~ tried~ to~ renew~ the~ #1~ \token_to_str:N ##1 ,~ but~
+ it~ doesn't~ exist.
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_new_environment_macroset:nnn #1#2#3
+ {
+ \exp_args:Nc \NewDocumentCommand {NewChem#1} {#2}
+ {
+ \bool_if:nTF { \cs_if_free_p:c {##1} && \cs_if_free_p:c {end##1} }
+ { #3 }
+ { \msg_error:nnn {chemmacros} {new-#1} {##1} }
+ }
+ \exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2}
+ {
+ \bool_if:nTF { \cs_if_free_p:c {##1} || \cs_if_free_p:c {end##1} }
+ { \msg_error:nnn {chemmacros} {renew-#1} {##1} }
+ { #3 }
+ }
+ \exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3}
+ \exp_args:Nc \NewDocumentCommand {ProvideChem#1} {#2}
+ {
+ \bool_if:nT { \cs_if_free_p:c {##1} && \cs_if_free_p:c {end##1} }
+ { #3 }
+ }
+ \msg_new:nnn {chemmacros} {new-#1}
+ {
+ You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N
+ \NewChem #1 ,~ but~ the~ command~ sequence~ \exp_not:c {##1}
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+ \msg_new:nnn {chemmacros} {renew-#1}
+ { You've~ tried~ to~ renew~ the~ #1~ ##1,~ but~ it~ doesn't~ exist. }
+ }
+
+\NewDocumentCommand \NewChemMacroset {smmm}
+ {
+ \IfBooleanTF {#1}
+ { \chemmacros_new_environment_macroset:nnn {#2} {#3} {#4} }
+ { \chemmacros_new_macroset:nnn {#2} {#3} {#4} }
+ }
+
+% --------------------------------------------------------------------------
+\cs_new_protected:Npn \chemmacros_define_keys:nn #1#2
+ { \keys_define:nn {chemmacros/#1} {#2} }
+\cs_generate_variant:Nn \chemmacros_define_keys:nn {x}
+
+\cs_new_protected:Npn \chemmacros_set_keys:nn #1#2
+ { \keys_set:nn {chemmacros/#1} {#2} }
+\cs_generate_variant:Nn \chemmacros_set_keys:nn {x,nx}
+
+\cs_new_protected:Npn \chemmacros_set_keys_groups:nnn #1#2#3
+ { \keys_set_groups:nnn {chemmacros/#1} {#2} {#3} }
+
+\cs_new_protected:Npn \chemmacros_set_keys_filter:nnn #1#2#3
+ { \keys_set_filter:nnn {chemmacros/#1} {#2} {#3} }
+
+\cs_new_protected:Npn \chemmacros_define_global_keys:n #1
+ { \keys_define:nn {chemmacros} {#1} }
+
+\cs_new_protected:Npn \chemmacros_set_global_keys:n #1
+ { \keys_set:nn {chemmacros} {#1} }
+
+% --------------------------------------------------------------------------
+% basic tools:
+\cs_new:Npn \chemmacros_remove_backslash:N #1
+ { \exp_after:wN \use_none:n \token_to_str:N #1 }
+
+\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D
+
+\cs_new_protected:Npn \chemmacros_leave_vmode: { \hbox_unpack:N \c_empty_box }
+\cs_new_protected:Npn \chemmacros_nobreak: { \tex_penalty:D \c_ten_thousand }
+\cs_new_protected:Npn \chemmacros_allow_break: { \tex_penalty:D \c_zero }
+\cs_new_protected:Npn \chemmacros_skip_nobreak:N #1
+ {
+ \chemmacros_nobreak:
+ \skip_horizontal:N #1
+ \chemmacros_nobreak:
+ }
+
+% do I use those at all?
+\prg_new_conditional:Npnn \chemmacros_tex_if:nn #1#2 {p,T,F,TF}
+ { \use:c { if #1 } #2 \prg_return_true: \else: \prg_return_false: \fi: }
+
+\prg_new_conditional:Npnn \chemmacros_latex_if:n #1 {p,T,F,TF}
+ { #1 { \prg_return_true: } { \prg_return_false: } }
+
+% this is used at least in the `isotope' module
+\prg_new_conditional:Npnn \chemmacros_if_is_int:n #1 {p,T,F,TF}
+ {
+ \if_charcode:w ! \if_int_compare:w 9 < 1#1 ! \else: _ \fi:
+ \prg_return_true:
+ \else:
+ \prg_return_false:
+ \fi:
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_loaded:nn #1#2 {p,T,F,TF}
+ {
+ \use:c {chemmacros_if_#1_loaded:nTF} {#2}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_package_loaded:n #1 {p,T,F,TF}
+ {
+ \cs_if_exist:cTF {ver@#1.sty}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_class_loaded:n #1 {p,T,F,TF}
+ {
+ \cs_if_exist:cTF {ver@#1.cls}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\ChemCompatibilityFrom{5.2}
+% this is still true \AtBeginDocument:
+\prg_new_conditional:Npnn \chemmacros_if_preamble: {p,T,F,TF}
+ {
+ \cs_if_eq:NNTF \@onlypreamble \@notprerr
+ { \prg_return_false: }
+ { \prg_return_true: }
+ }
+
+% this is still false \AtBeginDocument:
+\prg_new_conditional:Npnn \chemmacros_if_document: {p,T,F,TF}
+ {
+ \bool_if:NTF \l__chemmacros_in_document_bool
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\cs_new_protected:Npn \chemmacros_cs_if_free_new:Npn #1
+ {
+ \cs_if_exist:NF #1
+ { \cs_new:Npn #1 }
+ }
+\cs_generate_variant:Nn \chemmacros_cs_if_free_new:Npn {c}
+
+\cs_new_protected:Npn \chemmacros_cs_if_free_new_protected:Npn #1
+ {
+ \cs_if_exist:NF #1
+ { \cs_new_protected:Npn #1 }
+ }
+\cs_generate_variant:Nn \chemmacros_cs_if_free_new_protected:Npn {c}
+
+\RequirePackage{scrlfile}
+
+% #1: counter
+% #2: singular
+% #3: plural
+% #4: Singular
+% #5: Plural
+\cs_new_protected:Npn \chemmacros_add_cleveref_support:nnnnn #1#2#3#4#5
+ {
+ \AfterPackage* {cleveref}
+ {
+ \cs_if_exist:cF {cref@#1@name}
+ {
+ \crefname {#1} {#2} {#3}
+ \Crefname {#1} {#4} {#5}
+ }
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_add_cleveref_support:nnnnn {nnnx , nnnxx , nnnnx }
+
+% #1: counter
+% #2: singular
+% #3: Singular (optional)
+% #4: plural
+% #5: Plural (optional)
+\NewDocumentCommand \ChemCleverefSupport {mmomo}
+ {
+ \IfNoValueTF {#3}
+ {
+ \IfNoValueTF {#5}
+ {
+ \chemmacros_add_cleveref_support:nnnnn
+ {#1}
+ {#2}
+ {#4}
+ { \tl_mixed_case:n {#2} }
+ { \tl_mixed_case:n {#4} }
+ }
+ {
+ \chemmacros_add_cleveref_support:nnnnn
+ {#1}
+ {#2}
+ {#4}
+ { \tl_mixed_case:n {#2} }
+ {#5}
+ }
+ }
+ {
+ \IfNoValueTF {#5}
+ {
+ \chemmacros_add_cleveref_support:nnnnn
+ {#1}
+ {#2}
+ {#4}
+ {#3}
+ { \tl_mixed_case:n {#4} }
+ }
+ { \chemmacros_add_cleveref_support:nnnnn {#1} {#2} {#4} {#3} {#5} }
+ }
+ }
+\@onlypreamble\ChemCleverefSupport
+
+% #1: id
+% #2: mid sentence
+% #3: begin sentence
+\cs_new_protected:Npn \chemmacros_add_fancyref_support:nnn #1#2#3
+ {
+ \AfterPackage* {fancyref}
+ {
+ \chemmacros_cs_if_free_new:cpn {fancyref#1labelprefix} {#1}
+ \chemmacros_cs_if_free_new:cpn {fref#1name} {#2}
+ \chemmacros_cs_if_free_new:cpn {Fref#1name} {#3}
+ \exp_args:Nnx \frefformat {vario} { \exp_not:c {fancyref#1labelprefix} }
+ { \use:c {fref#1name} \fancyrefdefaultspacing ##1##3 }
+ \exp_args:Nnx \Frefformat {vario} { \exp_not:c {fancyref#1labelprefix} }
+ { \use:c {Fref#1name} \fancyrefdefaultspacing ##1##3 }
+ \exp_args:Nnx \frefformat {plain} { \exp_not:c {fancyref#1labelprefix} }
+ { \use:c {fref#1name} \fancyrefdefaultspacing ##1 }
+ \exp_args:Nnx \Frefformat {plain} { \exp_not:c {fancyref#1labelprefix} }
+ { \use:c {Fref#1name} \fancyrefdefaultspacing ##1 }
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_add_fancyref_support:nnn {nnx}
+
+% #1: id
+% #2: mid sentence
+% #3: begin sentence (optional)
+\NewDocumentCommand \ChemFancyrefSupport {mmo}
+ {
+ \IfNoValueTF {#3}
+ { \chemmacros_add_fancyref_support:nnn {#1} {#2} { \tl_mixed_case:n {#3} } }
+ { \chemmacros_add_fancyref_support:nnn {#1} {#2} {#3} }
+ }
+\@onlypreamble\ChemFancyrefSupport
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+% some checks at begin document:
+\bool_new:N \l__chemmacros_in_document_bool
+\bool_new:N \l__chemmacros_chemstyle_bool
+
+\chemmacros_if_compatibility:nnTF {>=} {5.2}
+ { \AfterEndPreamble }
+ { \AtBeginDocument }
+ { \bool_set_true:N \l__chemmacros_in_document_bool }
+
+\AtBeginDocument
+ {
+ \@ifpackageloaded { chemstyle }
+ { \bool_set_true:N \l__chemmacros_chemstyle_bool }
+ { \bool_set_false:N \l__chemmacros_chemstyle_bool }
+ }
+
+% --------------------------------------------------------------------------
+% detection and handling of bold face:
+\RequirePackage{bm}
+
+\prg_new_protected_conditional:Npnn \chemmacros_if_bold: {T,F,TF}
+ {
+ \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\seq_new:N \l__chemmacros_if_bf_seq
+
+\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , }
+ {
+ b , bc , bm , bx , bux ,
+ eb , ebc , ebx , mb ,
+ sb , sbc , sbx ,
+ ub , ubc , ubx
+ }
+
+\cs_new_protected:Npn \chemmacros_bold:n #1
+ {
+ \chemmacros_if_bold:TF
+ {
+ \mode_if_math:TF
+ { \bm {#1} }
+ { \textbf {#1} }
+ }
+ {#1}
+ }
+
+\cs_new_protected:Npn \chemmacros_detect_bold:n
+ { \error \chemmacros_bold:n }
+
+% --------------------------------------------------------------------------
+\RequirePackage{amstext}
+
+\cs_new_protected:Npn \chemmacros_text:n #1
+ { \mode_if_math:TF { \text {#1} } {#1} }
+\cs_generate_variant:Nn \chemmacros_text:n { V }
+
+\cs_new_protected:Npn \chemmacros_math:n #1
+ { \chemmacros_text:n { \c_math_toggle_token #1 \c_math_toggle_token } }
+\cs_generate_variant:Nn \chemmacros_math:n { V }
+
+% --------------------------------------------------------------------------
+% a setup command:
+\NewDocumentCommand \chemsetup {om}
+ {
+ \IfNoValueTF {#1}
+ { \keys_set:nn {chemmacros} {#2} }
+ { \keys_set:nn {chemmacros/#1} {#2} }
+ }
+
+\chemmacros_define_global_keys:n
+ { modules .code:n = \chemmacros_load_modules:n {#1} }
+
+% --------------------------------------------------------------------------
+
+% load package #1 and add its options to chemmacros
+% this requires that package #1 defines its options with l3keys using its
+% name as module
+\cs_new_protected:Npn \chemmacros_integrate_package:nnn #1#2#3
+ {
+ \tl_if_blank:nTF {#3}
+ {
+ \tl_if_blank:nTF {#1}
+ { \RequirePackage {#2} }
+ { \RequirePackage [#1] {#2} }
+ }
+ {
+ \tl_if_blank:nTF {#1}
+ { \RequirePackage {#2} [#3] }
+ { \RequirePackage [#1] {#2} [#3] }
+ }
+ \chemmacros_define_global_keys:n
+ {
+ #2 .choice: ,
+ #2 / unknown .code:n =
+ \keys_set:no {#2} { \l_keys_key_tl = ##1 }
+ }
+ }
+
+% --------------------------------------------------------------------------
+
+\chemmacros_if_compatibility:nnT {>=} {5.2}
+ { \chemmacros_load_module:n {errorcheck} }
+
+% --------------------------------------------------------------------------
+
+\bool_new:N \l__chemmacros_hyperref_bool
+
+\AtEndPreamble
+ {
+ \chemmacros_if_package_loaded:nT {hyperref}
+ { \bool_set_true:N \l__chemmacros_hyperref_bool }
+ }
+
+\tex_endinput:D
+
+2015/09/23 - new conditionals \chemmacros_if_preamble:TF and
+ \chemmacros_if_document:TF
+2015/10/14 - load `errorcheck' module
+2016/02/09 - starred version of \NewChemMacroset
+2016/03/07 - \chemmacros_define_keys:nn and friends
+2016/04/25 - macros for cleveref and fancyref support, \ChemCleverefSupport
+ \ChemFancyrefSupport
+2016/05/04 - fix \ChemCleverefSupport
+2017/08/28 - add missing hyperref check
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.charges.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.charges.code.tex
new file mode 100644
index 0000000000..3429727aa2
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.charges.code.tex
@@ -0,0 +1,157 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `charges'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{charges}{2015/07/30 charges}
+
+\chemmacros_load_module:n {chemformula}
+
+% --------------------------------------------------------------------------
+% circled charge signs: they are defined in the `chemformula' package:
+% use directly:
+\cs_new_protected:Npn \fplus { { \chemformula_fplus: } }
+\cs_new_protected:Npn \fminus { { \chemformula_fminus: } }
+
+% change output depending on circled-option
+\bool_new:N \l__chemmacros_circled_bool
+\bool_set_true:N \l__chemmacros_circled_bool
+\bool_new:N \l__chemmacros_circled_formal_bool
+\bool_set_true:N \l__chemmacros_circled_formal_bool
+\bool_new:N \l__chemmacros_circled_chem_bool
+\bool_set_true:N \l__chemmacros_circled_chem_bool
+
+
+\chemmacros_define_keys:nn {charges}
+ {
+ circletype .choice: ,
+ circletype / math .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_chem_bool
+ \chemmacros_if_package_loaded:nT {chemformula}
+ { \bool_set_false:N \l_chemformula_formal_chem_bool }
+ } ,
+ circletype / chem .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_chem_bool
+ \chemmacros_if_package_loaded:nT {chemformula}
+ { \bool_set_true:N \l_chemformula_formal_chem_bool }
+ } ,
+ circletype .value_required:n = true ,
+ circled .choice: ,
+ circled / none .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ \chemmacros_if_package_loaded:nT {chemformula}
+ { \bool_set_false:N \l_chemformula_formal_charges_bool }
+ } ,
+ circled / formal .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_true:N \l__chemmacros_circled_formal_bool
+ \chemmacros_if_package_loaded:nT {chemformula}
+ { \bool_set_false:N \l_chemformula_formal_charges_bool }
+ } ,
+ circled / all .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ \chemmacros_if_package_loaded:nT {chemformula}
+ { \bool_set_true:N \l_chemformula_formal_charges_bool }
+ } ,
+ circled .default:n = all
+ }
+
+\cs_new_protected:Npn \chemmacros_plus: { \chemformula_plus: }
+\cs_new_protected:Npn \chemmacros_minus: { \chemformula_minus: }
+
+\cs_new_protected:Npn \chemmacros_formal_plus: { \chemformula_formal_plus: }
+\cs_new_protected:Npn \chemmacros_formal_minus: { \chemformula_formal_minus: }
+
+\cs_new_protected:Npn \chemmacros_charge:n #1
+ { \chemmacros_chemformula:n { {}^{#1} } }
+
+\cs_new_protected:Npn \chemmacros_new_charge_command:Nn #1#2
+ {
+ \DeclareDocumentCommand #1 {o}
+ {
+ \IfNoValueTF {##1}
+ { \chemmacros_charge:n {#2} }
+ { \chemmacros_charge:n {##1#2} }
+ }
+ }
+
+\tl_new:N \l__chemmacros_partial_charge_format_tl
+\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny }
+
+\cs_new_protected:Npn \chemmacros_new_partial_charge_command:Nn #1#2
+ {
+ \cs_new_protected:Npn #1
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta #2 \c_math_toggle_token
+ }
+ }
+ }
+
+\NewChemMacroset {Charge} {mm}
+ { \chemmacros_new_charge_command:Nn #1 {#2} }
+
+\NewChemMacroset {PartialCharge} {mm}
+ { \chemmacros_new_partial_charge_command:Nn #1 {#2} }
+
+\cs_new_protected:Npn \scrm
+ { \ensuremath { \scriptstyle \chemmacros_minus: } }
+\cs_new_protected:Npn \scrp
+ { \ensuremath { \scriptstyle \chemmacros_plus: } }
+\cs_new_protected:Npn \fscrm
+ { \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
+\cs_new_protected:Npn \fscrp
+ { \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
+\cs_new_protected:Npn \fsscrm
+ { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
+\cs_new_protected:Npn \fsscrp
+ { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }
+
+\chemmacros_define_keys:nn {charges}
+ {
+ partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl
+ }
+
+% --------------------------------------------------------------------------
+\NewChemCharge \mch { \chemmacros_minus: }
+\NewChemCharge \pch { \chemmacros_plus: }
+\NewChemCharge \fmch { \chemmacros_formal_minus: }
+\NewChemCharge \fpch { \chemmacros_formal_plus: }
+
+% partial charges:
+\NewChemPartialCharge \delm { \chemmacros_minus: }
+\NewChemPartialCharge \delp { \chemmacros_plus: }
+\NewChemPartialCharge \fdelm { \chemmacros_formal_minus: }
+\NewChemPartialCharge \fdelp { \chemmacros_formal_plus: }
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.chemformula.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.chemformula.code.tex
new file mode 100644
index 0000000000..9f54d9317f
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.chemformula.code.tex
@@ -0,0 +1,244 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `chemformula'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{chemformula}{2016/05/03 integration of chemical formulas}
+
+\RequirePackage{amstext}
+\chemmacros_load_module:n {charges}
+
+\msg_new:nnn {chemmacros} {unknown-formula-method}
+ {
+ You~ chose~ the~ formula~ method~ `#1'~ which~ is~ not~ available.~
+ I'm~ falling~ back~ to~ `chemformula'~ now.
+ }
+
+\msg_new:nnn {chemmacros} {default-formula-method}
+ {
+ You~ haven't~ chosen~ a~ formula~ method~ so~ I'm~ assuming~ the~ default~
+ method~ `chemformula'.
+ }
+
+\msg_new:nnn {chemmacros} {formula-conflict}
+ {
+ You~ have~ loaded~ multiple~ formula~ method~ packages~ but~ haven't~
+ chosen~ which~ method~ to~ use!~ I~ will~ use~ `chemformula'. \\
+ You~ should~ decide~ for~ only~ one~ of~ the~ packages~ for~ having~ a~
+ consistent~ layout.
+ }
+
+% --------------------------------------------------------------------------
+% generic functions for usage in other packages; those are to be set in each
+% method setup:
+\cs_new_protected:Npn \chemmacros_reaction:n #1 {#1}
+\cs_new_protected:Npn \chemmacros_chemformula:n #1 {#1}
+\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V }
+
+\cs_new_protected:Npn \chemmacros@formula #1 { \chemmacros_chemformula:n {#1} }
+\cs_new_protected:Npn \chemmacros@reaction #1 { \chemmacros_reaction:n {#1} }
+
+% --------------------------------------------------------------------------
+% setup, check and define each method:
+\bool_new:N \l__chemmacros_formula_method_set_bool
+
+\tl_new:N \g_chemmacros_formula_method_tl
+\tl_gset:Nn \g_chemmacros_formula_method_tl {chemformula}
+
+\prop_new:N \l__chemmacros_method_packages_prop
+
+% #1: package/method name
+% #2: preparations
+\cs_new_protected:Npn \chemmacros_add_method_package:nn #1#2
+ { \prop_put:Nnn \l__chemmacros_method_packages_prop {#1} {#2} }
+
+\cs_new_protected:Npn \chemmacros_setup_method_package:n #1
+ {
+ \prop_item:Nn \l__chemmacros_method_packages_prop {#1}
+ \tl_gset:Nn \g_chemmacros_formula_method_tl {#1}
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_method_package:n #1 {p,T,F,TF}
+ {
+ \prop_if_in:NnTF \l__chemmacros_method_packages_prop {#1}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\cs_new_protected:Npn \chemmacros_check_formula_method:
+ {
+ \bool_if:NF \l__chemmacros_formula_method_set_bool
+ {
+ \bool_set_false:N \l__chemmacros_tmpa_bool
+ \prop_map_inline:Nn \l__chemmacros_method_packages_prop
+ {
+ \chemmacros_if_package_loaded:nT {##1}
+ {
+ \bool_if:NTF \l__chemmacros_tmpa_bool
+ {
+ \msg_warning:nn {chemmacros} {formula-conflict}
+ \chemmacros_set_formula_method:n {chemformula}
+ }
+ { \chemmacros_set_formula_method:n {##1} }
+ \bool_set_true:N \l__chemmacros_tmpa_bool
+ }
+ }
+ \bool_if:NF \l__chemmacros_tmpa_bool
+ {
+ \msg_info:nn {chemmacros} {default-formula-method}
+ \chemmacros_set_formula_method:n {chemformula}
+ }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_set_formula_method:n #1
+ {
+ \chemmacros_if_method_package:nTF {#1}
+ { \chemmacros_setup_method_package:n {#1} }
+ {
+ \msg_warning:nnn {chemmacros} {unknown-formula-method} {#1}
+ \chemmacros_setup_method_package:n {chemformula}
+ }
+ \bool_set_true:N \l__chemmacros_formula_method_set_bool
+ }
+\cs_generate_variant:Nn \chemmacros_set_formula_method:n {V}
+
+% --------------------------------------------------------------------------
+% add formula methods:
+\chemmacros_add_method_package:nn {chemformula}
+ {
+ \chemmacros_integrate_package:nnn {} {chemformula} {2015/09/08}
+ \cs_set_protected:Npn \chemmacros_chemformula:n #1
+ { \chemformula_chcpd:nn {} {#1} }
+ \cs_set_protected:Npn \chemmacros_reaction:n #1
+ { \chemformula_ch:nn {} {#1} }
+ }
+
+\chemmacros_add_method_package:nn {mhchem}
+ {
+ \chemmacros_integrate_package:nnn {version=4} {mhchem} {}
+ \cs_set_protected:Npn \chemmacros_chemformula:n #1 { \ce {#1} }
+ \cs_set_protected:Npn \chemmacros_reaction:n #1 { \ce {#1} }
+ \chemmacros_after_module:nn {charges}
+ {
+ \cs_set_protected:Npn \chemmacros_elpair:n #1 { \ce{#1} : }
+ \cs_set_protected:Npn \chemmacros_plus: { + }
+ \cs_set_protected:Npn \chemmacros_minus: { - }
+ \cs_set_protected:Npn \chemmacros_formal_plus: { \ensuremath{\oplus} }
+ \cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
+ \cs_set_protected:Npn \fplus { \ensuremath{\oplus} }
+ \cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
+ }
+ }
+
+\ChemCompatibilityFrom{5.6}
+\chemmacros_add_method_package:nn {chemist}
+ {
+ \RequirePackage {chemist}
+ \cs_set_protected:Npn \chemmacros_chemformula:n #1
+ { \chemmacros_text:n { \ChemForm {#1} } }
+ \cs_set_protected:Npn \chemmacros_reaction:n #1
+ { \chemmacros_text:n { \ChemForm {#1} } }
+ \chemmacros_after_module:nn {charges}
+ {
+ \cs_set_protected:Npn \chemmacros_elpair:n #1
+ { \chemmacros_text:n { \ChemForm {#1} : } }
+ \cs_set_protected:Npn \chemmacros_plus: { + }
+ \cs_set_protected:Npn \chemmacros_minus: { - }
+ \cs_set_protected:Npn \chemmacros_formal_plus: { \ensuremath{\oplus} }
+ \cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
+ \cs_set_protected:Npn \fplus { \ensuremath{\oplus} }
+ \cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
+ }
+ }
+
+\chemmacros_add_method_package:nn {chemfig}
+ {
+ \RequirePackage {chemfig}
+ \cs_set_protected:Npn \chemmacros_chemformula:n #1
+ { \printatom {#1} }
+ \cs_set_protected:Npn \chemmacros_reaction:n #1
+ { \printatom {#1} }
+ \chemmacros_after_module:nn {charges}
+ {
+ \cs_set_protected:Npn \chemmacros_elpair:n #1
+ { \Lewis { 0: , \printatom {#1} } }
+ \cs_set_protected:Npn \chemmacros_plus: { + }
+ \cs_set_protected:Npn \chemmacros_minus: { - }
+ \cs_set_protected:Npn \chemmacros_formal_plus: { \ensuremath{\oplus} }
+ \cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
+ \cs_set_protected:Npn \fplus { \ensuremath{\oplus} }
+ \cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
+ }
+ }
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityTo{5.1}
+\chemmacros_set_formula_method:n {chemformula}
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.1}
+\chemmacros_define_global_keys:n
+ { formula .code:n = \chemmacros_set_formula_method:n {#1} }
+\EndChemCompatibility
+
+\def\bla{bla}
+
+\AtEndPreamble
+ {
+ \bool_if:nTF
+ {
+ !\l__chemmacros_formula_method_set_bool
+ &&
+ \chemmacros_if_compatibility_p:nn {>=} {5.2}
+ &&
+ \chemmacros_if_compatibility_p:nn {<} {5.6}
+ }
+ { \chemmacros_check_formula_method: }
+ {
+ \bool_if:NF \l__chemmacros_formula_method_set_bool
+ {
+ \chemmacros_if_compatibility:nnTF {>=} {5.6}
+ { \msg_info:nn {chemmacros} {default-formula-method} }
+ { \msg_warning:nn {chemmacros} {default-formula-method} }
+ \chemmacros_set_formula_method:n {chemformula}
+ }
+ }
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/09/22 - new general option `method' which allows a choice between
+ `chemformula' and `mhchem'
+2015/10/13 - add missing compatibility definitions
+ - check for `mhchem' and `chemformula' and set method accordingly
+ if possible
+2016/04/27 - further generalization of the `method' concept, new methods
+ `chemist' and `chemfig'
+ - don't automatically load an available method: load `chemformula'
+ if the users haven't decided for themselves and issue a warning
+2016/05/03 - correct wrong method check
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.errorcheck.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.errorcheck.code.tex
new file mode 100644
index 0000000000..d7c70b5e9c
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.errorcheck.code.tex
@@ -0,0 +1,130 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `errorcheck'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{errorcheck}{2016/10/05 error checking for unloaded modules}[5.2]
+
+\RequirePackage{scrlfile}
+
+\msg_new:nnn {chemmacros} {undefined}
+ {
+ The~ #1~ `#2'~ is~ undefined.~ You~ need~ to~ load~ the~
+ `#3'~ module.
+ }
+
+\cs_generate_variant:Nn \msg_error:nnnnn {nnnx}
+
+\cs_new_protected:Npn \chemmacros_requires_module:nNn #1#2#3
+ {
+ \chemmacros_if_module_loaded:nF {#3}
+ {
+ \cs_if_free:NT #2
+ {
+ \cs_set:Npn #2
+ {
+ \msg_error:nnnxn {chemmacros} {undefined}
+ {#1}
+ {\token_to_str:N #2}
+ {#3}
+ }
+ \chemmacros_before_module:nn {#3} { \cs_undefine:N #2 }
+ }
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_requires_module:nNn {nc}
+
+\cs_new_protected:Npn \chemmacros_command_requires_module:Nn #1#2
+ { \chemmacros_requires_module:nNn {command} #1 {#2} }
+
+\cs_new_protected:Npn \chemmacros_environment_requires_module:nn #1#2
+ { \chemmacros_requires_module:ncn {environment} {#1} {#2} }
+
+% --------------------------------------------------------------------------
+% add checking for the most common user commands and environments:
+% isotopes module
+\chemmacros_command_requires_module:Nn \isotope {isotopes}
+
+% mechanisms module
+\chemmacros_command_requires_module:Nn \mech {mechanisms}
+
+% newman module
+\chemmacros_command_requires_module:Nn \newman {newman}
+
+% orbital module
+\chemmacros_command_requires_module:Nn \orbital {orbital}
+
+% polymers module
+\chemmacros_command_requires_module:Nn \makepolymerdelims {polymers}
+
+% reactions module
+\chemmacros_environment_requires_module:nn {reaction} {reactions}
+\chemmacros_environment_requires_module:nn {reaction*} {reactions}
+\chemmacros_environment_requires_module:nn {reactions} {reactions}
+\chemmacros_environment_requires_module:nn {reactions*} {reactions}
+\chemmacros_command_requires_module:Nn \listofreactions {reactions}
+\chemmacros_command_requires_module:Nn \AddRxnDesc {reactions}
+
+% redox module
+\chemmacros_command_requires_module:Nn \ox {redox}
+\chemmacros_command_requires_module:Nn \OX {redox}
+\chemmacros_command_requires_module:Nn \redox {redox}
+
+% scheme module
+\chemmacros_environment_requires_module:nn {scheme} {scheme}
+\chemmacros_command_requires_module:Nn \listschemename {scheme}
+\chemmacros_command_requires_module:Nn \schemename {scheme}
+\chemmacros_command_requires_module:Nn \listofschemes {scheme}
+
+\BeforePackage {chemscheme}
+ {
+ \cs_undefine:N \scheme
+ \cs_undefine:N \endscheme
+ \cs_undefine:N \listschemename
+ \cs_undefine:N \schemename
+ \cs_undefine:N \listofschemes
+ }
+
+% spectroscopy module
+\chemmacros_command_requires_module:Nn \NMR {spectroscopy}
+\chemmacros_environment_requires_module:nn {experimental} {spectroscopy}
+
+% thermodynamics module
+\chemmacros_command_requires_module:Nn \state {thermodynamics}
+\chemmacros_command_requires_module:Nn \enthalpy {thermodynamics}
+\chemmacros_command_requires_module:Nn \entropy {thermodynamics}
+\chemmacros_command_requires_module:Nn \gibbs {thermodynamics}
+
+% xfrac module
+\chemmacros_command_requires_module:Nn \chemfrac {xfrac}
+
+% --------------------------------------------------------------------------
+
+\tex_endinput:D
+
+2015/10/14 - first version
+2016/03/08 - add `polymers' module
+2016/05/31 - enable `chemscheme' to be loaded after chemmacros
+2016/10/06 - check if commands exist before defining them to raise errors
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.greek.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.greek.code.tex
new file mode 100644
index 0000000000..a9f96d7485
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.greek.code.tex
@@ -0,0 +1,72 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `greek'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{greek}{2015/06/09 upright greek symbols}
+
+\RequirePackage{chemgreek}[2015/04/09]
+
+\msg_new:nnn {chemmacros} {no-greek}
+ {
+ You~ haven't~ loaded~ any~ package~ for~ upright~ Greek~ letters~ or~ no~
+ unique~ choice~ was~ possible.~ Either~ load~ one~ of~ packages~
+ specified~ in~ the~ manual~ or~ select~ a~ chemgreek~ mapping~ manually.
+ }
+
+\msg_new:nnn {chemmacros} {greek-undefined}
+ {
+ The~ chemgreek~ mapping~ `#1'~ you~ chose~ \msg_line_context: \c_space_tl
+ is~ not~ defined.~ Please~ choose~ another~ one.
+ }
+
+% chemgreek selects a mapping if an unambiguous choice is possible, otherwise
+% selects `default'. Warn the user in this case:
+\AtBeginDocument{
+ \bool_if:nT
+ {
+ \chemgreek_if_mapping_active_p:n {default} ||
+ \chemgreek_if_mapping_active_p:n {var-default}
+ }
+ { \msg_warning:nn {chemmacros} {no-greek} }
+}
+
+% an option for manual selection:
+\chemmacros_define_global_keys:n
+ {
+ greek .code:n = \chemmacros_choose_chemgreek_mapping:n {#1}
+ }
+
+\cs_new_protected:Npn \chemmacros_choose_chemgreek_mapping:n #1
+ {
+ \chemgreek_if_mapping_exists:nTF {#1}
+ {
+ \chemgreek_load_mapping_package:n {#1}
+ \chemgreek_activate_mapping:n {#1}
+ }
+ { \msg_warning:nnn {chemmacros} {greek-undefined} {#1} }
+ }
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.isotopes.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.isotopes.code.tex
new file mode 100644
index 0000000000..0931c1579f
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.isotopes.code.tex
@@ -0,0 +1,235 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `isotopes'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{isotopes}{2015/07/22 a macro to easily print element isotopes}
+
+\RequirePackage{elements}
+
+\msg_new:nnn {chemmacros} {no-isotope}
+ { The~ isotope~ #2~ is~ not~ defined~ for~ element~ #1. }
+
+% --------------------------------------------------------------------------
+\tl_new:N \l__chemmacros_isotope_tl
+\tl_new:N \l__chemmacros_isotope_list_tl
+\seq_new:N \l__chemmacros_isotope_seq
+\seq_new:N \l__chemmacros_check_isotopes_seq
+
+% #1: atomic number|element symbol|element name
+% #2: tokenlist variable
+\cs_new_protected:Npn \chemmacros_get_atom_number:nN #1#2
+ {
+ \chemmacros_if_is_int:nTF {#1}
+ { \tl_set:Nn #2 {#1} }
+ {
+ \cs_if_exist:cTF { @elements@atom@number@ \str_lower_case:n {#1} }
+ { \tl_set:Nx #2 { \use:c { @elements@atom@number@ \str_lower_case:n {#1} } } }
+ { \tl_set:Nx #2 { \use:c { @elements@atom@name@num@ \str_lower_case:n {#1} } } }
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_get_atom_number:nN { V }
+
+% #1: atomic number|element symbol|element name
+% #2: tl to store the result in
+\cs_new_protected:Npn \chemmacros_get_isotope_list:nN #1#2
+ {
+ \chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl
+ \tl_set:Nx #2
+ {
+ \use:c
+ {
+ @elements@atom@isotopes@
+ \int_to_roman:n {\l__chemmacros_isotope_tl}
+ }
+ }
+ }
+
+% #1: atomic number|element symbol|element name
+% #2: tokenlist variable
+\cs_new_protected:Npn \chemmacros_get_element_symbol:nN #1#2
+ {
+ \chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl
+ \tl_set:Nx #2
+ {
+ \use:c
+ {
+ @elements@atom@symbol@num@
+ \int_to_roman:n {\l__chemmacros_isotope_tl}
+ }
+ }
+ }
+
+% #1: atomic number|element symbol|element name
+% #2: isotope number
+\prg_new_protected_conditional:Npnn \chemmacros_check_isotope:nn #1#2 {T,F,TF}
+ {
+ \chemmacros_get_isotopes:nN {#1} \l__chemmacros_check_isotopes_seq
+ \seq_if_in:NnTF \l__chemmacros_check_isotopes_seq {#2}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+\cs_generate_variant:Nn \chemmacros_check_isotope:nnF { V }
+
+% #1: atomic number|element symbol|element name
+% #2: tl to store the result in
+\cs_new_protected:Npn \chemmacros_get_main_isotope:nN #1#2
+ {
+ \chemmacros_get_isotope_list:nN {#1} \l__chemmacros_isotope_list_tl
+ \seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_isotope_list_tl
+ \seq_map_inline:Nn \l__chemmacros_isotope_seq
+ {
+ \chemmacros_read_isotope:nNN {##1}
+ \l__chemmacros_tmpa_bool
+ #2
+ \bool_if:NT \l__chemmacros_tmpa_bool
+ { \seq_map_break: }
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_get_main_isotope:nN { V }
+
+% #1: atomic number|element symbol|element name
+% #2: seq to store the results in
+\cs_new_protected:Npn \chemmacros_get_isotopes:nN #1#2
+ {
+ \seq_clear:N #2
+ \chemmacros_get_isotope_list:nN {#1} \l__chemmacros_tmpa_tl
+ \seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_tmpa_tl
+ \seq_map_inline:Nn \l__chemmacros_isotope_seq
+ {
+ \chemmacros_read_isotope:nNN {##1}
+ \l__chemmacros_tmpa_bool
+ \l__chemmacros_tmpa_tl
+ \seq_put_right:NV #2 \l__chemmacros_tmpa_tl
+ }
+ }
+
+% #1: boolean variable
+% #2: tokenlist variable
+% #3: isotope list entry
+\cs_new_protected:Npn \chemmacros_read_isotope:nNN #1#2#3
+ { \__chemmacros_read_isotope:NNw #2#3 !#1!! \q_stop }
+
+% \__chemmacros_read_isotope:NNw N N !!1!! \q_stop
+% \__chemmacros_read_isotope:NNw N N !1!! \q_stop
+\cs_new_protected:Npn \__chemmacros_read_isotope:NNw #1#2#3!#4!#5!#6 \q_stop
+ {
+ \tl_if_blank:nTF {#5}
+ {
+ \tl_set:Nn #2 {#4}
+ \bool_set_false:N #1
+ }
+ {
+ \tl_set:Nn #2 {#5}
+ \bool_set_true:N #1
+ }
+ }
+
+% --------------------------------------------------------------------------
+% #1: boolean: hide atomic number?
+% #2: nucleons, element symbol
+\cs_new_protected:Npn \chemmacros_isotope:nn #1#2
+ { \__chemmacros_isotope:nww {#1} #2,, \q_stop }
+
+\cs_new_protected:Npn \__chemmacros_isotope:nww #1#2,#3,#4 \q_stop
+ {
+ \tl_if_blank:nTF {#3}
+ {
+ \chemmacros_get_element_symbol:nN {#2} \l__chemmacros_tmpa_tl
+ \chemmacros_get_main_isotope:nN {#2} \l__chemmacros_tmpb_tl
+ \chemmacros_get_atom_number:nN {#2} \l__chemmacros_tmpc_tl
+ \bool_if:nTF {#1}
+ {
+ \chemmacros_isotope_write:VnV
+ \l__chemmacros_tmpb_tl
+ { }
+ \l__chemmacros_tmpa_tl
+ }
+ {
+ \chemmacros_isotope_write:VVV
+ \l__chemmacros_tmpb_tl
+ \l__chemmacros_tmpc_tl
+ \l__chemmacros_tmpa_tl
+ }
+ }
+ {
+ \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
+ \chemmacros_get_atom_number:nN {#3} \l__chemmacros_tmpb_tl
+ \chemmacros_check_isotope:VnF
+ \l__chemmacros_tmpa_tl
+ {#2}
+ {
+ \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
+ \msg_warning:nnVn {chemmacros} {no-isotope}
+ \l__chemmacros_tmpa_tl
+ {#2}
+ }
+ \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
+ \bool_if:nTF {#1}
+ { \chemmacros_isotope_write:nnV {#2} { } \l__chemmacros_tmpa_tl }
+ {
+ \chemmacros_isotope_write:nVV {#2}
+ \l__chemmacros_tmpb_tl
+ \l__chemmacros_tmpa_tl
+ }
+ }
+ }
+
+\bool_new:N \l__chemmacros_isotope_super_bool
+\tl_new:N \l__chemmacros_isotope_side_connect_tl
+
+\chemmacros_define_keys:nn {isotopes}
+ {
+ format .choice: ,
+ format / super .code:n =
+ \bool_set_true:N \l__chemmacros_isotope_super_bool ,
+ format / side .code:n =
+ \bool_set_false:N \l__chemmacros_isotope_super_bool ,
+ format .initial:n = super ,
+ side-connect .tl_set:N = \l__chemmacros_isotope_side_connect_tl ,
+ side-connect .initial:n = -
+ }
+
+% #1: nucleons
+% #2: atomic number
+% #3: element symbol
+\cs_new_protected:Npn \chemmacros_isotope_write:nnn #1#2#3
+ {
+ \bool_if:NTF \l__chemmacros_isotope_super_bool
+ { \chemmacros_chemformula:n { ^{#1}_{#2}#3 } }
+ {
+ \chemmacros_chemformula:n {#3}
+ \tl_use:N \l__chemmacros_isotope_side_connect_tl
+ #1
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_isotope_write:nnn { VnV , VVV , nnV , nVV }
+
+% TODO: option for the layout of the written isotope: ^{12}_6C vs C-12
+
+\NewDocumentCommand \isotope { sm }
+ { \chemmacros_isotope:nn {#1} {#2} }
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.lang.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.lang.code.tex
new file mode 100644
index 0000000000..b9dea089d2
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.lang.code.tex
@@ -0,0 +1,177 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `lang'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{lang}{2016/05/31 language settings for chemmacros}
+
+\RequirePackage{translations}
+
+\msg_new:nnn {chemmacros} {language-not-defined}
+ {
+ You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~
+ `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~
+ Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language.
+ }
+
+% --------------------------------------------------------------------------
+% language settings:
+\bool_new:N \l__chemmacros_language_auto_bool
+\bool_set_true:N \l__chemmacros_language_auto_bool
+% this token list will hold the chosen language for chemmacros; since the
+% language is either chosen automatically or by option it is only available at
+% begin document
+\tl_new:N \l_chemmacros_language_tl
+\tl_set:Nn \l_chemmacros_language_tl {english}
+\tl_new:N \l__chemmacros_current_language_tl
+
+\tl_const:Nx \c__chemmacros_keyword_prefix_tl
+ { \chemmacros_if_compatibility:nnT {>=} {5.7} {chem-keyword-} }
+
+\prop_new:N \g_chemmacros_translations_prop
+
+% translate the key #1
+\cs_new:Npn \chemmacros_translate:n #1
+ {
+ \bool_if:NTF \l__chemmacros_language_auto_bool
+ { \GetTranslation { \c__chemmacros_keyword_prefix_tl #1 } }
+ {
+ \GetTranslationFor
+ {\l_chemmacros_language_tl}
+ { \c__chemmacros_keyword_prefix_tl #1 }
+ }
+ }
+
+\DeclareExpandableDocumentCommand \ChemTranslate {m}
+ { \chemmacros_translate:n {#1} }
+
+\chemmacros_define_global_keys:n
+ {
+ language .value_required:n = true ,
+ language .code:n =
+ \tl_if_eq:nnTF {#1} {auto}
+ { \bool_set_true:N \l__chemmacros_language_auto_bool }
+ {
+ \bool_set_false:N \l__chemmacros_language_auto_bool
+ \tl_set:Nn \l__chemmacros_current_language_tl {#1}
+ } ,
+ language .initial:n = auto
+ }
+
+\ChemCompatibilityTo{5.3}
+\chemmacros_define_global_keys:n
+ {
+ german .meta:n = { language = german } ,
+ ngerman .meta:n = { language = ngerman }
+ }
+\EndChemCompatibility
+
+\AtBeginDocument{
+ \bool_if:NTF \l__chemmacros_language_auto_bool
+ {
+ \tl_set:Nx \l_chemmacros_language_tl
+ { \@trnslt@language{\@trnslt@current@language} }
+ }
+ {
+ \tl_set_eq:NN
+ \l_chemmacros_language_tl
+ \l__chemmacros_current_language_tl
+ }
+}
+
+% --------------------------------------------------------------------------
+\cs_new_protected:Npn \__chemmacros_declare_translation:nw #1#2=#3\q_stop
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { \tl_trim_spaces:n {#2} }
+ \tl_set:Nx \l__chemmacros_tmpb_tl { \tl_trim_spaces:n {#3} }
+ \use:x
+ {
+ \chemmacros_declare_translation:nnn
+ { \exp_not:n {#1} }
+ { \exp_not:V \l__chemmacros_tmpa_tl }
+ { \exp_not:V \l__chemmacros_tmpb_tl }
+ }
+ }
+
+% #1: key
+% #2: lang
+% #3: translation
+\cs_new_protected:Npn \chemmacros_declare_translation:nnn #1#2#3
+ {
+ \declaretranslation
+ {#2}
+ { \c__chemmacros_keyword_prefix_tl #1 }
+ {#3}
+ \prop_gput:Nnn \g_chemmacros_translations_prop {#1(#2)} {#3}
+ }
+\cs_generate_variant:Nn \chemmacros_declare_translation:nnn {V}
+
+% #1: key
+% #2: csv list: { <lang1> = <translation1> , <lang2> = <translation2> }
+\cs_new_protected:Npn \chemmacros_declare_translations:nn #1#2
+ {
+ \clist_map_inline:nn {#2}
+ { \__chemmacros_declare_translation:nw {#1} ##1 \q_stop }
+ }
+
+\NewDocumentCommand \DeclareChemTranslations {mm}
+ { \chemmacros_declare_translations:nn {#1} {#2} }
+\@onlypreamble \DeclareChemTranslations
+
+\NewDocumentCommand \DeclareChemTranslation {mmm}
+ { \chemmacros_declare_translation:nnn {#1} {#2} {#3} }
+\@onlypreamble \DeclareChemTranslation
+
+\cs_new:Npn \__chemmacros_parse_translate_list_entry:nnn #1#2#3 {}
+
+\cs_new_protected:Npn \__chemmacros_parse_translate_list_entry:www #1(#2)\q_mark#3\q_stop
+ { \__chemmacros_parse_translate_list_entry:nnn {#1} {#2} {#3} }
+
+\cs_new_protected:Npn \chemmacros_for_all_translations_do:n #1
+ {
+ \cs_set:Npn \__chemmacros_parse_translate_list_entry:nnn ##1##2##3 {#1}
+ \prop_map_inline:Nn \g_chemmacros_translations_prop
+ { \__chemmacros_parse_translate_list_entry:www ##1 \q_mark ##2 \q_stop }
+ }
+
+\ChemCompatibilityFrom{5.7}
+\NewDocumentCommand \ForAllChemTranslationsDo {+m}
+ { \chemmacros_for_all_translations_do:n {#1} }
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/11/17 - remove options `german' and `ngerman', starting with v5.3
+2016/02/03 - adapt to changes in `acid-base' module
+2016/04/27 - additions/changes to reaction and scheme translations
+ - \chemmacros_declare_translation:nnn and
+ \chemmacros_declare_translations:nn
+ - \DeclareChemTranslation and \DeclareChemTranslations
+ - moved translations from lang module to the corresponding modules
+ they belong to
+2016/05/31 - add prefix string to translation keywords
+ - add logging of translation keywords
+ - \ForAllChemTranslationsDo
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.mechanisms.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.mechanisms.code.tex
new file mode 100644
index 0000000000..662d93fbb3
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.mechanisms.code.tex
@@ -0,0 +1,165 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `mechanisms'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{mechanisms}{2015/06/09 reaction mechanisms}
+
+\RequirePackage{amstext}
+
+% --------------------------------------------------------------------------
+% reaction mechanisms
+% \mech[<type>]
+% <type> - substitutions: {}, 1, 2, se, 1e, 2e, ar
+% - eliminations: e, e1, e2, cb
+\tl_new:N \l__chemmacros_mechanisms_type_tl
+\tl_new:N \l__chemmacros_mechanisms_mol_tl
+\tl_new:N \l__chemmacros_mechanisms_ar_tl
+
+\cs_new_protected:Npn \__chemmacros_set_mechanisms:nnn #1#2#3
+ {
+ \tl_set:Nn \l__chemmacros_mechanisms_type_tl { #1 }
+ \tl_set:Nn \l__chemmacros_mechanisms_mol_tl { #2 }
+ \tl_set:Nn \l__chemmacros_mechanisms_ar_tl { #3 }
+ }
+
+\chemmacros_define_keys:nn {mechanisms}
+ {
+ type .choice: ,
+ type / .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type / 1 .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ 1
+ }
+ { }
+ } ,
+ type / 2 .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ 2
+ }
+ { }
+ } ,
+ type / se .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type / 1e .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ 1
+ }
+ { }
+ } ,
+ type / 2e .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ 2
+ }
+ { }
+ } ,
+ type / ar .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ }
+ { Ar - }
+ } ,
+ type / e .code:n =
+ { \__chemmacros_set_mechanisms:nnn { E } { } { } } ,
+ type / e1 .code:n =
+ { \__chemmacros_set_mechanisms:nnn { E } { 1 } { } } ,
+ type / e2 .code:n =
+ { \__chemmacros_set_mechanisms:nnn { E } { 2 } { } } ,
+ type / cb .code:n =
+ {
+ \__chemmacros_set_mechanisms:nnn { E }
+ {
+ 1
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {cb} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type .default:n =
+ }
+
+\cs_new_protected:Npn \chemmacros_mechanisms:n #1
+ {
+ \tl_if_blank:nTF {#1}
+ { \chemmacros_set_keys:nn {mechanisms} { type } }
+ { \chemmacros_set_keys:nn {mechanisms} { type = #1 } }
+ \mbox
+ {
+ \tl_use:N \l__chemmacros_mechanisms_ar_tl
+ \tl_use:N \l__chemmacros_mechanisms_type_tl
+ \tl_use:N \l__chemmacros_mechanisms_mol_tl
+ }
+ }
+
+\NewDocumentCommand \mech {o}
+ {
+ \IfNoValueTF {#1}
+ { \chemmacros_mechanisms:n { } }
+ { \chemmacros_mechanisms:n {#1} }
+ }
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.newman.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.newman.code.tex
new file mode 100644
index 0000000000..79d5c16ff1
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.newman.code.tex
@@ -0,0 +1,212 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `newman'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{newman}{2016/04/23 newman projections}
+
+\chemmacros_load_module:n {tikz}
+
+% Newman projections
+\fp_new:N \l__chemmacros_newman_rel_angle_fp
+\fp_zero:N \l__chemmacros_newman_rel_angle_fp
+\fp_new:N \l__chemmacros_newman_tmp_angle_fp
+\fp_new:N \l__chemmacros_newman_abs_angle_fp
+\fp_zero:N \l__chemmacros_newman_abs_angle_fp
+\fp_new:N \l__chemmacros_newman_scale_fp
+\fp_set:Nn \l__chemmacros_newman_scale_fp {1}
+\fp_new:N \l__chemmacros_newman_x_fp
+\fp_new:N \l__chemmacros_newman_y_fp
+
+\tl_new:N \l__chemmacros_newman_tikz_ring_tl
+\tl_new:N \l__chemmacros_newman_tikz_front_tl
+\tl_new:N \l__chemmacros_newman_tikz_back_tl
+
+\bool_new:N \l__chemmacros_newman_tikz_back_bool
+
+\chemmacros_define_keys:nn {newman}
+ {
+ ring .tl_set:N = \l__chemmacros_newman_tikz_ring_tl ,
+ atoms .tl_set:N = \l__chemmacros_newman_tikz_front_tl ,
+ back-atoms .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_newman_tikz_back_bool
+ \tl_set:Nn \l__chemmacros_newman_tikz_back_tl { #1 }
+ } ,
+ scale .fp_set:N = \l__chemmacros_newman_scale_fp ,
+ scale .default:n = 1 ,
+ angle .fp_set:N = \l__chemmacros_newman_abs_angle_fp ,
+ angle .default:n = 0
+ }
+
+% \newman[<keyval>](<angle>){<1>,<2>,<3>,<4>,<5>,<6>}
+\NewDocumentCommand \newman {od()m}
+ {
+ \group_begin:
+ \IfNoValueF {#1} { \chemmacros_set_keys:nn {newman} {#1} }
+ \IfNoValueTF {#2}
+ { \chemmacros_newman:nn { } {#3} }
+ { \chemmacros_newman:nn {#2} {#3} }
+ \group_end:
+ }
+
+% #1: angle
+% #2: csv list of atoms
+\cs_new_protected:Npn \chemmacros_newman:nn #1#2
+ { \__chemmacros_newman_feed_atoms:nw {#1}#2 ,,,,,, \q_stop }
+
+\cs_new_protected:Npn \__chemmacros_newman_feed_atoms:nw #1#2,#3,#4,#5,#6,#7,#8 \q_stop
+ { \chemmacros_newman_atoms:nnnnnnn {#1} {#2} {#3} {#4} {#5} {#6} {#7} }
+
+% place atoms:
+% #1: angle
+% #2 - #7: atoms
+\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7
+ {
+ \tl_if_blank:nTF {#1}
+ {
+ \fp_set_eq:NN
+ \l__chemmacros_newman_rel_angle_fp
+ \l__chemmacros_newman_abs_angle_fp
+ }
+ { \fp_set:Nn \l__chemmacros_newman_rel_angle_fp {#1} }
+ \chemmacros_tikz_picture:xn
+ {
+ scale = \fp_to_decimal:N \l__chemmacros_newman_scale_fp ,
+ chemmacros_newman_atom_front / .style =
+ {
+ inner~sep = 0pt ,
+ outer~sep = 0pt ,
+ \exp_not:V \l__chemmacros_newman_tikz_front_tl
+ },
+ chemmacros_newman_atom_back / .style =
+ {
+ inner~sep = 0pt ,
+ outer~sep = 0pt ,
+ \bool_if:NTF \l__chemmacros_newman_tikz_back_bool
+ { \exp_not:V \l__chemmacros_newman_tikz_back_tl }
+ { \exp_not:V \l__chemmacros_newman_tikz_front_tl }
+ }
+ }
+ {
+ \chemmacros_tikz_draw:x
+ { \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
+ (0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ;
+ \chemmacros_newman_back_node:nn {30} {#6}
+ \chemmacros_newman_back_node:nn {150} {#7}
+ \chemmacros_newman_back_node:nn {270} {#5}
+ \chemmacros_newman_front_node:nn {90} {#2}
+ \chemmacros_newman_front_node:nn {210} {#3}
+ \chemmacros_newman_front_node:nn {330} {#4}
+ }
+ }
+
+% provide cartesian coordiantes from polar coordinates
+% #1: fp variable for x
+% #2: fp variable for y
+% #3: angle
+% #4: radius
+\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4
+ {
+ \fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x
+ \fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y
+ }
+
+% place back nodes
+\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2
+ {
+ \group_begin:
+ \fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 }
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { \l__chemmacros_newman_rel_angle_fp }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_draw:x
+ { \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
+ (
+ 15 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 15 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ --
+ (
+ 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ ) ;
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { \l__chemmacros_newman_rel_angle_fp }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_node:x
+ {
+ chemmacros_newman_atom_back,
+ anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp
+ }
+ at
+ (
+ 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ { #2 } ;
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_newman_back_node:nn { nf }
+
+% place front nodes:
+\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2
+ {
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { #1 }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_draw:x
+ { \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
+ (0pt,0pt) -- ++
+ (
+ 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ ) ;
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { #1 }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_node:x
+ { chemmacros_newman_atom_front, anchor = -180 + #1 }
+ at
+ (
+ 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ { #2 } ;
+ }
+\cs_generate_variant:Nn \chemmacros_newman_front_node:nn { nf }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2016/04/23 - some changes on how \newman is processed internally
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.nomenclature.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.nomenclature.code.tex
new file mode 100644
index 0000000000..5a347b66e9
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.nomenclature.code.tex
@@ -0,0 +1,899 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `nomenclature'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{nomenclature}{2017/06/11 chemical names}
+
+\RequirePackage{scrlfile}
+
+\chemmacros_load_module:n {tikz}
+
+\bool_new:N \l__chemmacros_iupac_restricted_bool
+\bool_new:N \l__chemmacros_iupac_strict_bool
+
+\msg_new:nnn {chemmacros} {new-iupac}
+ {
+ You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~
+ \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~
+ \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~
+ or~ use~ \token_to_str:N \RenewChemIUPAC .
+ }
+
+\msg_new:nnn {chemmacros} {renew-iupac}
+ {
+ You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
+ instead.
+ }
+
+\msg_new:nnn {chemmacros} {let-iupac}
+ {
+ You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~
+ iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~
+ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~
+ \token_to_str:N #2 \c_space_tl first.
+ }
+
+\msg_new:nnn {chemmacros} {new-iupac-shorthand}
+ {
+ You've~ tried~ to~ define~ a~ iupac~ shorthand~ with~ \token_to_str:N
+ \NewChemIUPACShorthand ,~ but~ the~ shorthand~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ token.
+ }
+
+\msg_new:nnn {chemmacros} {renew-iupac-shorthand}
+ {
+ You've~ tried~ to~ renew~ the~ iupac~ shorthand~ \token_to_str:N #1 ,~
+ but~ this~ shorthand~ doesn't~ exist,~ yet.
+ }
+
+\prop_new:N \l__chemmacros_iupac_prop
+
+\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ { \msg_error:nnn {chemmacros} {new-iupac} {#1} }
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ {#2}
+ }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_provide_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ {#2}
+ }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ {#2}
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ {#2}
+ }
+ { \msg_error:nnn {chemmacros} {renew-iupac} {#1} }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \tl_set:Nx \l__chemmacros_tmpb_tl
+ { \chemmacros_remove_backslash:N #2 }
+ \prop_get:NVNTF \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpb_tl
+ \l__chemmacros_tmpc_tl
+ {
+ \prop_put:NVV \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ \l__chemmacros_tmpc_tl
+ }
+ { \msg_error:nnnn {chemmacros} {let-iupac} {#1} {#2} }
+ \chemmacros_make_iupac:
+ }
+
+\ChemCompatibilityTo{5.2}
+\cs_new_protected:Npn \chemmacros_make_iupac:
+ {
+ \bool_if:NT \l__chemmacros_in_document_bool
+ {
+ \bool_if:NTF \l__chemmacros_inside_iupac_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn {##1} {##2} }
+ }
+ {
+ \bool_if:NF \l__chemmacros_iupac_restricted_bool
+ {
+ \bool_if:NTF \l__chemmacros_iupac_strict_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn {##1} {##2} }
+ }
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ {
+ \cs_if_exist:cF {##1}
+ { \cs_set_protected:cpn {##1} {##2} }
+ }
+ }
+ }
+ }
+ }
+ }
+\AtBeginDocument { \chemmacros_make_iupac: }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.2}
+\cs_new_protected:Npn \chemmacros_make_iupac:
+ {
+ \chemmacros_if_document:T
+ {
+ \bool_if:NTF \l__chemmacros_inside_iupac_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn {##1} {##2} }
+ }
+ {
+ \bool_if:NF \l__chemmacros_iupac_restricted_bool
+ {
+ \bool_if:NTF \l__chemmacros_iupac_strict_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn {##1} {##2} }
+ }
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ {
+ \cs_if_exist:cF {##1}
+ { \cs_set_protected:cpn {##1} {##2} }
+ }
+ }
+ }
+ }
+ }
+ }
+\AfterEndPreamble { \chemmacros_make_iupac: }
+\EndChemCompatibility
+
+\NewDocumentCommand \DeclareChemIUPAC {mm}
+ { \chemmacros_define_iupac:Nn #1 {#2} }
+
+\NewDocumentCommand \NewChemIUPAC {mm}
+ { \chemmacros_new_iupac:Nn #1 {#2} }
+
+\NewDocumentCommand \RenewChemIUPAC {mm}
+ { \chemmacros_renew_iupac:Nn #1 {#2} }
+
+\NewDocumentCommand \ProvideChemIUPAC {mm}
+ { \chemmacros_provide_iupac:Nn #1 {#2} }
+
+\NewDocumentCommand \LetChemIUPAC {mm}
+ { \chemmacros_let_iupac:NN #1 #2 }
+
+\chemmacros_define_keys:nn {nomenclature}
+ {
+ iupac .choice: ,
+ iupac / restricted .code:n =
+ \bool_set_true:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
+ iupac / auto .code:n =
+ \bool_set_false:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
+ iupac / strict .code:n =
+ \bool_set_false:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_true:N \l__chemmacros_iupac_strict_bool ,
+ }
+
+% stereo descriptors and other nomenclature commands
+% Cahn-Ingold-Prelog
+\dim_new:N \l__chemmacros_cip_kern_dim
+\dim_set:Nn \l__chemmacros_cip_kern_dim {.075em}
+
+\chemmacros_define_keys:nn {nomenclature}
+ { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim }
+
+\ChemCompatibilityTo{5.2}
+\cs_new_protected:Npn \chemmacros_cip:n #1
+ { \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim }
+
+\NewDocumentCommand \cip {m}
+ { \chemmacros_cip:n {#1} }
+\EndChemCompatibility
+
+\ChemCompatibilityBetween{5.2}{5.8}
+\cs_new_protected:Npn \chemmacros_cip:n #1
+ {
+ \int_zero:N \l__chemmacros_tmpa_int
+ \textup{(}
+ \clist_map_inline:nn
+ {#1}
+ {
+ \int_incr:N \l__chemmacros_tmpa_int
+ \textit{##1}
+ \int_compare:nT
+ { \l__chemmacros_tmpa_int < \clist_count:n {#1} }
+ { \textup{,} }
+ }
+ \textup{)}
+ \tex_kern:D \l__chemmacros_cip_kern_dim
+ }
+\DeclareChemIUPAC \cip { \chemmacros_cip:n }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.8}
+\tl_new:N \l__chemmacros_cip_inner_tl
+\tl_new:N \l__chemmacros_cip_outer_tl
+\tl_new:N \l__chemmacros_cip_number_tl
+
+\chemmacros_define_keys:nn {nomenclature}
+ {
+ cip-inner-format .tl_set:N = \l__chemmacros_cip_inner_tl ,
+ cip-inner-format .initial:n = \itshape ,
+ cip-outer-format .tl_set:N = \l__chemmacros_cip_outer_tl ,
+ cip-outer-format .initial:n = \upshape ,
+ cip-number-format .tl_set:N = \l__chemmacros_cip_number_tl ,
+ cip-number-format .initial:n = \itshape
+ }
+
+\cs_new_protected:Npn \__chemmacros_cip:n #1
+ {
+ \tl_set:Nn \l__chemmacros_tmpa_tl {#1}
+ \int_step_inline:nnnn {0} {1} {9}
+ {
+ \tl_replace_all:Nnn \l__chemmacros_tmpa_tl
+ {##1}
+ { { \l__chemmacros_cip_number_tl ##1} }
+ }
+ { \l__chemmacros_cip_inner_tl \l__chemmacros_tmpa_tl }
+ }
+
+\cs_new_protected:Npn \chemmacros_cip:n #1
+ {
+ \int_zero:N \l__chemmacros_tmpa_int
+ \group_begin:
+ \l__chemmacros_cip_outer_tl (
+ \clist_map_inline:nn
+ {#1}
+ {
+ \int_incr:N \l__chemmacros_tmpa_int
+ \__chemmacros_cip:n {##1}
+ \int_compare:nT
+ { \l__chemmacros_tmpa_int < \clist_count:n {#1} }
+ { , }
+ }
+ )
+ \group_end:
+ \tex_kern:D \l__chemmacros_cip_kern_dim
+ }
+\DeclareChemIUPAC \cip { \chemmacros_cip:n }
+\EndChemCompatibility
+
+% remember: TikZ needs : to be other
+\cs_new_protected:Npn \chemmacros_sconf:n #1
+ {
+ \group_begin:
+ \chemmacros_tikz:nn
+ { baseline,text~ height=1.5ex,text~ depth=.25ex }
+ {
+ \chemmacros_tikz_node:n {anchor=base} (chemmacros@@Sconf) {#1} ;
+ \chemmacros_tikz_draw:n {->,thick,rotate=90}
+ ($(chemmacros@@Sconf.center)+(20\c_chemmacros_other_colon_tl.8em)$)
+ arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em);
+ }
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_rconf:n #1
+ {
+ \group_begin:
+ \tikz[baseline,text~ height=1.5ex,text~ depth=.25ex]
+ {
+ \chemmacros_tikz_node:n {anchor=base} (chemmacros@@Rconf) {#1} ;
+ \chemmacros_tikz_draw:n {<-,thick,rotate=90}
+ ($(chemmacros@@Rconf.center)+(20\c_chemmacros_other_colon_tl.8em)$)
+ arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em) ;
+ }
+ \group_end:
+ }
+
+\NewDocumentCommand \Sconf { O{S} } { \chemmacros_sconf:n {#1} }
+\NewDocumentCommand \Rconf { O{R} } { \chemmacros_rconf:n {#1} }
+
+% coordination chemistry
+\bool_new:N \l__chemmacros_bridge_super_bool
+
+\chemmacros_define_keys:nn {nomenclature}
+ {
+ bridge-number .choice: ,
+ bridge-number / sub .code:n =
+ \bool_set_false:N \l__chemmacros_bridge_super_bool ,
+ bridge-number / super .code:n =
+ \bool_set_true:N \l__chemmacros_bridge_super_bool ,
+ coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool ,
+ coord-use-hyphen .initial:n = true
+ }
+
+% #1: boolean - if true hyphen is turned on
+% #2: boolean - if true superscript will be used
+% #3: symbol
+% #4: sub-/superscript
+\cs_new_protected:Npn \chemmacros_coordination_symbol:nnnn #1#2#3#4
+ {
+ \chemmacros_chemformula:n {#3}
+ \tl_if_blank:nF {#4}
+ {
+ \bool_if:nTF {#2}
+ { \chemmacros_chemformula:n { {}^{#4} } }
+ { \chemmacros_chemformula:n { {}_{#4} } }
+ }
+ \bool_if:nT
+ {#1}
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemmacros_hapto:n #1
+ {
+ \chemmacros_coordination_symbol:nnnn
+ { \l__chemmacros_coord_use_hyphen_bool }
+ {
+ \chemmacros_if_compatibility:nnTF {>} {5.7}
+ { \c_true_bool }
+ { \c_false_bool }
+ }
+ { \chemeta }
+ {#1}
+ }
+
+\cs_new_protected:Npn \chemmacros_dento:n #1
+ {
+ \chemmacros_coordination_symbol:nnnn
+ { \l__chemmacros_coord_use_hyphen_bool }
+ {
+ \chemmacros_if_compatibility:nnTF {>} {5.7}
+ { \c_true_bool }
+ { \c_false_bool }
+ }
+ { \chemkappa }
+ {#1}
+ }
+
+\cs_new_protected:Npn \chemmacros_bridge:n #1
+ {
+ \chemmacros_coordination_symbol:nnnn
+ { \l__chemmacros_coord_use_hyphen_bool }
+ { \l__chemmacros_bridge_super_bool }
+ { \chemmu }
+ {#1}
+ }
+
+% \iupac (basically the same as bpchem's \IUPAC)
+% - allows multiple breaking points as compound names can get really long and
+% especially in multicolumn documents can span more than two lines
+% - add a (very) little space before the hyphen and a little negative space
+% after it
+% - add a little space at breaking points if not broken
+% - enables all naming commands regardless if they're definied otherwise or not
+\cs_new_protected:Npn \chemmacros_allow_hyphens:
+ {
+ \chemmacros_nobreak:
+ \chemmacros_if_compatibility:nnTF {<=} {5.7}
+ { \skip_horizontal:N \c_zero_dim }
+ { \skip_horizontal:N \c_zero_skip }
+ }
+
+% #1: pre break
+% #2: post break
+% #3: no break
+\ChemCompatibilityTo{5.1}
+\cs_new_protected:Npn \__chemmacros_break_point_insert:nnn #1#2#3
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D { - } { } {#3}
+ \chemmacros_allow_hyphens:
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityBetween{5.1}{5.8}
+\cs_new_protected:Npn \__chemmacros_break_point_insert:nnn #1#2#3
+ {
+ \mode_if_math:TF
+ {#3}
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D {#1} {#2} {#3}
+ \chemmacros_allow_hyphens:
+ }
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.8a}
+\cs_new_protected:Npn \__chemmacros_break_point_insert:nnn #1#2#3
+ {
+ \mode_if_math:TF
+ {#3}
+ {
+ \peek_meaning:NTF \group_end:
+ {#3}
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D {#1} {#2} {#3}
+ \chemmacros_allow_hyphens:
+ }
+ }
+ }
+\EndChemCompatibility
+
+\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim
+\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em }
+\dim_new:N \l__chemmacros_iupac_hyphen_post_dim
+\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em }
+\dim_new:N \l__chemmacros_iupac_break_dim
+\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em }
+\skip_new:N \l__chemmacros_iupac_break_skip
+\skip_set:Nn \l__chemmacros_iupac_break_skip { .03em plus .07em }
+
+\chemmacros_define_keys:nn {nomenclature}
+ {
+ hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim ,
+ hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim ,
+ break-space .skip_set:N = \l__chemmacros_iupac_break_skip
+ }
+
+\ChemCompatibilityTo{5.2}
+\cs_new_protected:Npn \chemmacros_break_point_hyphen:
+ {
+ \__chemmacros_break_point_insert:nnn
+ {-}
+ { }
+ {
+ \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
+ -
+ \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
+ }
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.2}
+\cs_new_protected:Npn \chemmacros_break_point_hyphen:
+ {
+ \__chemmacros_break_point_insert:nnn
+ { \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim - }
+ { }
+ {
+ \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
+ -
+ \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
+ }
+ }
+\EndChemCompatibility
+
+\cs_new_protected:Npn \chemmacros_break_point:
+ {
+ \__chemmacros_break_point_insert:nnn
+ {-}
+ { }
+ {
+ \mode_if_math:TF
+ { | }
+ { \tex_kern:D \l__chemmacros_iupac_break_dim }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_break_point_opening_paren:
+ { \__chemmacros_break_point_insert:nnn { - } { ( } { ( } }
+
+\cs_new_protected:Npn \chemmacros_break_point_closing_paren:
+ { \__chemmacros_break_point_insert:nnn { )- } { } { ) } }
+
+\cs_new_protected:Npn \chemmacros_break_point_opening_bracket:
+ { \__chemmacros_break_point_insert:nnn { - } { [ } { [ } }
+
+\cs_new_protected:Npn \chemmacros_break_point_closing_bracket:
+ { \__chemmacros_break_point_insert:nnn { ]- } { } { ] } }
+
+\cs_new_protected:Npn \chemmacros_superscript:n #1
+ { \mode_if_math:TF { \sp {#1} } { \textsuperscript {#1} } }
+
+\bool_new:N \l__chemmacros_inside_iupac_bool
+
+\seq_new:N \l__chemmacros_iupac_shorthands_seq
+\prop_new:N \l__chemmacros_iupac_shorthands_prop
+
+% #1: token
+% #2: definition
+\cs_new_protected:Npn \chemmacros_define_iupac_shorthand:NN #1#2
+ {
+ \seq_if_in:NnF \l__chemmacros_iupac_shorthands_seq {#1}
+ { \seq_put_right:Nn \l__chemmacros_iupac_shorthands_seq {#1} }
+ \prop_put:Nnn \l__chemmacros_iupac_shorthands_prop {#1}
+ { \char_set_active_eq:NN #1#2 }
+ }
+
+\cs_new_protected:Npn \chemmacros_remove_shorthand:N #1
+ {
+ \chemmacros_define_iupac_shorthand:NN #1 \c_empty_tl
+ \seq_remove_all:Nn \l__chemmacros_iupac_shorthands_seq {#1}
+ \prop_remove:Nn \l__chemmacros_iupac_shorthands_prop {#1}
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_iupac_shorthand:N #1 {p,T,F,TF}
+ {
+ \seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\cs_new_protected:Npn \chemmacros_for_all_iupac_shorthands_do:n #1
+ { \seq_map_inline:Nn \l__chemmacros_iupac_shorthands_seq {#1} }
+
+\cs_new_protected:Npn \chemmacros_activate_iupac_shorthand:N #1
+ { \chemmacros_if_iupac_shorthand:NT #1 { \char_set_catcode_active:N #1 } }
+
+\cs_new_protected:Npn \chemmacros_activate_iupac_shorthands:n #1
+ { \tl_map_inline:nn {#1} { \chemmacros_activate_iupac_shorthand:N ##1 } }
+
+\cs_new_protected:Npn \chemmacros_activate_all_iupac_shorthands:
+ {
+ \chemmacros_for_all_iupac_shorthands_do:n
+ { \chemmacros_activate_iupac_shorthand:N ##1 }
+ }
+
+\cs_new_protected:Npn \chemmacros_make_shorthands:
+ {
+ \chemmacros_if_compatibility:nnT {>=} {5.2}
+ {
+ \chemmacros_if_document:T
+ {
+ \chemmacros_for_all_iupac_shorthands_do:n
+ { \prop_item:Nn \l__chemmacros_iupac_shorthands_prop {##1} }
+ }
+ }
+ }
+
+\NewDocumentCommand \DeclareChemIUPACShorthand {mm}
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+
+\NewDocumentCommand \NewChemIUPACShorthand {mm}
+ {
+ \chemmacros_if_iupac_shorthand:NTF #1
+ { \msg_error:nnn {chemmacros} {new-iupac-shorthand} {#1} }
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+ }
+
+\NewDocumentCommand \ProvideChemIUPACShorthand {mm}
+ {
+ \chemmacros_if_iupac_shorthand:NTF #1
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+ }
+
+\NewDocumentCommand \RenewChemIUPACShorthand {mm}
+ {
+ \chemmacros_if_iupac_shorthand:NTF #1
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+ { \msg_error:nnn {chemmacros} {renew-iupac-shorthand} {#1} }
+ }
+
+\NewDocumentCommand \RemoveChemIUPACShorthand {m}
+ { \chemmacros_remove_shorthand:N #1 }
+
+\NewChemIUPACShorthand ^ \chemmacros_superscript:n
+\NewChemIUPACShorthand | \chemmacros_break_point:
+\NewChemIUPACShorthand - \chemmacros_break_point_hyphen:
+
+\ChemCompatibilityFrom{5.1}
+\NewChemIUPACShorthand ( \chemmacros_break_point_opening_paren:
+\NewChemIUPACShorthand ) \chemmacros_break_point_closing_paren:
+\NewChemIUPACShorthand [ \chemmacros_break_point_opening_bracket:
+\NewChemIUPACShorthand ] \chemmacros_break_point_closing_bracket:
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.3}
+\NewChemIUPAC \chemprime { \ensuremath {{}^{\prime}} }
+\NewChemIUPACShorthand ' \chemprime
+\EndChemCompatibility
+
+\cs_new_protected:Npn \chemmacros_iupac:nn #1#2
+ {
+ \group_begin:
+ \bool_set_true:N \l__chemmacros_inside_iupac_bool
+ \chemmacros_set_keys:nn {nomenclature} {#1}
+ \chemmacros_make_iupac:
+ \chemmacros_make_shorthands:
+ % what's this vvv in here for?
+ \chemmacros_ignore_spaces:
+ \chemmacros_if_compatibility:nnT {<=} {5.2}
+ { \chemmacros_define_deprecated:NN \- - }
+ \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
+ { \chemmacros_activate_all_iupac_shorthands: }
+ {#2}
+ \l__chemmacros_tmpa_tl
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_iupac:n #1 { \chemmacros_iupac:nn {} {#1} }
+
+\ChemCompatibilityTo{5.3}
+% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious
+% redefinition of \- and the end of the compilation
+% see http://tex.stackexchange.com/q/42405/5049 for reference
+\cs_set_protected:Npx \- { \exp_not:o { \- } }
+\cs_set_eq:NN \@dischyph \-
+\EndChemCompatibility
+
+\NewDocumentCommand \iupac {O{}m} { \chemmacros_iupac:nn {#1} {#2} }
+
+% --------------------------------------------------------------------------
+% R(ectus)/S(inister):
+\NewChemIUPAC \rectus { \cip {R} }
+\NewChemIUPAC \sinister { \cip {S} }
+
+\LetChemIUPAC \R \rectus
+\LetChemIUPAC \S \sinister
+
+% E(ntgegen)/Z(usammen)
+\NewChemIUPAC \entgegen { \cip {E} }
+\NewChemIUPAC \zusammen { \cip {Z} }
+
+\LetChemIUPAC \E \entgegen
+\LetChemIUPAC \Z \zusammen
+
+% cis/trans
+\NewChemIUPAC \cis { \textit {cis} }
+\NewChemIUPAC \trans { \textit {trans} }
+
+% fac/mer
+\NewChemIUPAC \fac { \textit {fac} }
+\NewChemIUPAC \mer { \textit {mer} }
+
+% tert
+\NewChemIUPAC \tert { \textit {tert} }
+
+% Italian descriptors - I forgot what they mean
+\NewChemIUPAC \sin { \textit {sin} }
+\NewChemIUPAC \ter { \textit {ter} }
+
+% Fischer
+\NewChemIUPAC \dexter { \textsc {d} }
+\NewChemIUPAC \laevus { \textsc {l} }
+
+\LetChemIUPAC \D \dexter
+\LetChemIUPAC \L \laevus
+
+% ortho/meta/para
+\NewChemIUPAC \ortho { \textit {o} }
+\NewChemIUPAC \meta { \textit {m} }
+\NewChemIUPAC \para { \textit {p} }
+
+% syn/anti
+\NewChemIUPAC \syn { \textit {syn} }
+\NewChemIUPAC \anti { \textit {anti} }
+
+% coordination chemistry:
+\NewChemIUPAC \hapto { \chemmacros_hapto:n }
+\NewChemIUPAC \dento { \chemmacros_dento:n }
+\NewChemIUPAC \bridge { \chemmacros_bridge:n }
+
+% attachments to heteroatoms / added hydrogen
+\NewChemIUPAC \hydrogen { \textit {H} }
+\NewChemIUPAC \oxygen { \textit {O} }
+\NewChemIUPAC \nitrogen { \textit {N} }
+\NewChemIUPAC \sulfur { \textit {S} }
+\NewChemIUPAC \phosphorus { \textit {P} }
+
+% atoms:
+\LetChemIUPAC \H \hydrogen
+\LetChemIUPAC \O \oxygen
+\LetChemIUPAC \N \nitrogen
+\LetChemIUPAC \Sf \sulfur
+\LetChemIUPAC \P \phosphorus
+
+% greek letters
+\NewChemIUPAC \a { \chemalpha }
+\NewChemIUPAC \b { \chembeta }
+\NewChemIUPAC \g { \chemgamma }
+\NewChemIUPAC \d { \chemdelta }
+\NewChemIUPAC \k { \chemkappa }
+\NewChemIUPAC \m { \chemmu }
+\NewChemIUPAC \n { \chemeta }
+\NewChemIUPAC \w { \chemomega }
+
+% --------------------------------------------------------------------------
+% latin phrases
+\tl_new:N \l__chemmacros_latin_format_tl
+
+\NewChemMacroset {Latin} {mm}
+ { \chemmacros_define_latin:Nn #1 {#2} }
+
+\ChemCompatibilityTo{5.7}
+\chemmacros_define_keys:nn {nomenclature}
+ {
+ latin-format .tl_set:N = \l__chemmacros_latin_format_tl ,
+ latin-format .initial:n = \textit ,
+ }
+
+\cs_new_protected:Npn \chemmacros_latin:n #1
+ { { \l__chemmacros_latin_format_tl {#1} } }
+
+\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
+ { \cs_set_protected:Npn #1 { \chemmacros_latin:n {#2} } }
+
+\AtBeginDocument
+ {
+ % if chemstyle is loaded use chemstyle's definition:
+ \chemmacros_if_package_loaded:nT {chemstyle}
+ {
+ \AfterPackage* {chemstyle}
+ {
+ \cs_undefine:N \invacuo
+ \cs_set_eq:NN \chemmacros_latin:n \cst@latin
+ }
+ }
+ \cs_if_exist:NTF \latin
+ { \cs_set_eq:NN \latin \chemmacros_latin:n }
+ { \cs_new_eq:NN \latin \chemmacros_latin:n }
+ \NewChemLatin \insitu {in~situ}
+ \NewChemLatin \abinitio {ab~initio}
+ \NewChemLatin \invacuo {in~vacuo}
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.7}
+\chemmacros_define_keys:nn {nomenclature}
+ {
+ format .tl_set:N = \l__chemmacros_latin_format_tl ,
+ format .initial:n = \emph ,
+ }
+
+\cs_new_protected:Npn \chemmacros_write_latin:n #1
+ {
+ \group_begin:
+ \l__chemmacros_latin_format_tl {#1}
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_latin:n #1
+ { \chemmacros_write_latin:n {#1} }
+
+\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
+ { \DeclareDocumentCommand #1 {O{}} { \latin [##1] {#2} } }
+
+\NewDocumentCommand \latin {O{}m}
+ {
+ \group_begin:
+ \chemmacros_set_keys:nn {nomenclature} {#1}
+ \chemmacros_latin:n {#2}
+ \group_end:
+ }
+
+\AtBeginDocument
+ {
+ \AfterPackage* {chemstyle} { \cs_undefine:N \invacuo }
+ \NewChemLatin \insitu {in~situ}
+ \NewChemLatin \abinitio {ab~initio}
+ \NewChemLatin \invacuo {in~vacuo}
+ }
+
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+% hyperref support
+% ?? unsure about adding IUPAC commands
+\AfterPackage* {hyperref}
+ {
+ \pdfstringdefDisableCommands
+ {
+ % \cs_set:Npn \- { - } % maybe not a good idea...
+ % \cs_set:Npn \| { }
+ % \cs_set:Npn \pH { pH }
+ % \cs_set:Npn \pOH { pOH }
+ \cs_set:Npn \iupac #1 {#1}
+ \cs_set:Npn \cip #1 {(#1)}
+ \cs_set:Npn \cis {cis}
+ \cs_set:Npn \trans {trans}
+ \cs_set:Npn \tert {tert}
+ \cs_set:Npn \ortho {o}
+ \cs_set:Npn \meta {m}
+ \cs_set:Npn \para {p}
+ \cs_set:Npn \syn {syn}
+ \cs_set:Npn \anti {anti}
+ \cs_set:Npn \R {(R)}
+ \cs_set:Npn \S {(S)}
+ \cs_set:Npn \E {(E)}
+ \cs_set:Npn \Z {(Z)}
+ \cs_set:Npn \D {D}
+ \cs_set:Npn \L {L}
+ \cs_set:Npn \H {H}
+ \cs_set:Npn \O {O}
+ \cs_set:Npn \N {N}
+ \cs_set:Npn \Sf {S}
+ \cs_set:Npn \P {P}
+ \cs_set:Npn \dexter {D}
+ \cs_set:Npn \laevus {L}
+ \cs_set:Npn \rectus {(R)}
+ \cs_set:Npn \sinister {(S)}
+ \cs_set:Npn \entgegen {(E)}
+ \cs_set:Npn \zusammen {(Z)}
+ \cs_set:Npn \hydrogen {H}
+ \cs_set:Npn \oxygen {O}
+ \cs_set:Npn \nitrogen {N}
+ \cs_set:Npn \sulfur {S}
+ \cs_set:Npn \phosphorus {P}
+ \cs_set:Npn \chemprime {'}
+ }
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/10/01 - use new function \chemmacros_if_document:TF for
+ \chemmacros_make_iupac:
+ - \cip only italicizes elements of csv list
+ - fix bug in \RemoveChemIUPACShorthand
+2016/01/02 - \chemprime
+2016/01/23 - give shorthand definitions only inside \iupac
+2016/01/25 - small improvements (?) of the shorthand code
+2016/05/08 - check if \latin is already defined (eg by achemso) and overwrite
+ definition
+2016/05/10 - define \chemmacros_hapto:n and friends in terms of
+ \chemmacros_coordination_symbol:nnnn
+ - \iupac gets an optional argument for setting options
+2016/05/31 - overwrite any \latin definition -- or rather: just define \latin
+ - \latin and all macros defined with \NewChemLatin get an optional
+ argument for setting options
+2016/06/07 - rename functions which erroneously were assigned to the
+ `chemformula' module
+2017/04/17 - fix erroneous definition of \chemmacros_allow_hyphens:
+ - new options `cip-inner-format', `cip-outer-format' and
+ `cip-number-format'
+2017/06/11 - change behaviour of \__chemmacros_break_point_insert:nnn so
+ it does nothing as last token in \iupac
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.orbital.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.orbital.code.tex
new file mode 100644
index 0000000000..d3f3a5a16f
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.orbital.code.tex
@@ -0,0 +1,576 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `orbital'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{orbital}{2015/07/14 drawing orbital shapes}
+
+\chemmacros_load_module:n {tikz}
+
+% \orbital[<keyval>]{<type>}
+% variables:
+\bool_new:N \l__chemmacros_orbital_type_s_bool
+\bool_new:N \l__chemmacros_orbital_type_p_bool
+\bool_new:N \l__chemmacros_orbital_type_sp_bool
+\bool_new:N \l__chemmacros_orbital_type_sptwo_bool
+\bool_new:N \l__chemmacros_orbital_type_spthree_bool
+\bool_new:N \l__chemmacros_orbital_s_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_s_phase_bool
+\bool_new:N \l__chemmacros_orbital_p_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_p_phase_bool
+\bool_new:N \l__chemmacros_orbital_sp_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool
+\bool_new:N \l__chemmacros_orbital_sptwo_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool
+\bool_new:N \l__chemmacros_orbital_spthree_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool
+\bool_new:N \l__chemmacros_orbital_p_half_bool
+\bool_new:N \l__chemmacros_orbital_overlay_bool
+\bool_new:N \l__chemmacros_orbital_opacity_bool
+
+\tl_new:N \l__chemmacros_orbital_s_color_tl
+\tl_set:Nn \l__chemmacros_orbital_s_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_s_phase_color_tl
+\tl_new:N \l__chemmacros_orbital_p_color_tl
+\tl_set:Nn \l__chemmacros_orbital_p_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_p_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_p_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sp_color_tl
+\tl_set:Nn \l__chemmacros_orbital_sp_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_sp_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sp_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sptwo_color_tl
+\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_sptwo_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sptwo_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_spthree_color_tl
+\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_spthree_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_spthree_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_s_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_s_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_p_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_p_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_sp_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_sptwo_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_spthree_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl { 1 }
+
+\fp_new:N \l__chemmacros_orbital_angle_fp
+\fp_set:Nn \l__chemmacros_orbital_angle_fp { 90 }
+\fp_new:N \l__chemmacros_orbital_opacity_fp
+\fp_set:Nn \l__chemmacros_orbital_opacity_fp { 0.5 }
+
+\cs_new:Npn \__chemmacros_orbital_options:
+ {
+ \__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: ,
+ inner~sep=0 , outer~sep=0 , line~width=.2pt ,
+ rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } ,
+ baseline ,
+ minimum~size = 0
+ }
+
+\cs_new:Npn \__chemmacros_orbital_overlay:
+ { \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } }
+
+\cs_new:Npn \__chemmacros_orbital_opacity:
+ {
+ \bool_if:NT \l__chemmacros_orbital_opacity_bool
+ { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } }
+ }
+
+% --------------------------------------------------------------------------
+% s-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_s:
+ {
+ \bool_set_true:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\chemmacros_define_keys:nn {orbital/s}
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_s_scale_tl ,
+ color .tl_set:N = \l__chemmacros_orbital_s_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1
+ {
+ \chemmacros_set_keys:nn {orbital/s} {#1}
+ \bool_if:NTF \l__chemmacros_orbital_s_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_s_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 }
+ }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn
+ { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shade:x
+ { ball~color = \exp_not:V \l__chemmacros_orbital_s_phase_color_tl }
+ (0pt,0pt) circle (\exp_not:V \l__chemmacros_orbital_s_scale_tl * .6em) ;
+ }
+ }
+
+% --------------------------------------------------------------------------
+% p-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_p:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\chemmacros_define_keys:nn {orbital/p}
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_p_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_p_color_tl ,
+ half .bool_set:N = \l__chemmacros_orbital_p_half_bool ,
+ half .default:n = true
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1
+ {
+ \chemmacros_set_keys:nn {orbital/p} {#1}
+ \bool_if:NTF \l__chemmacros_orbital_p_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn
+ { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_p_scale_tl * 2em ,
+ \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_p_scale_tl * 2em ,
+ \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \bool_if:NF \l__chemmacros_orbital_p_half_bool
+ {
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_p_scale_tl * 2em ,
+ - \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_p_scale_tl * 2em ,
+ - \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_sp:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\chemmacros_define_keys:nn {orbital/sp}
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_sp_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_sp_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1
+ {
+ \chemmacros_set_keys:nn {orbital/sp} {#1}
+ \bool_if:NTF \l__chemmacros_orbital_sp_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn
+ { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sp_scale_tl * 2em ,
+ \l__chemmacros_orbital_sp_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sp_scale_tl * 2em ,
+ \l__chemmacros_orbital_sp_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sp_scale_tl * .6em ,
+ - \l__chemmacros_orbital_sp_scale_tl * .6em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sp_scale_tl * .6em ,
+ - \l__chemmacros_orbital_sp_scale_tl * .6em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp2-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\chemmacros_define_keys:nn {orbital/sp2}
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_sptwo_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_sptwo_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1
+ {
+ \chemmacros_set_keys:nn {orbital/sp2} {#1}
+ \bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn
+ { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp3-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_spthree:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\chemmacros_define_keys:nn {orbital/sp3}
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_spthree_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_spthree_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1
+ {
+ \chemmacros_set_keys:nn {orbital/sp3} {#1}
+ \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn
+ { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_spthree_scale_tl * 2em ,
+ \l__chemmacros_orbital_spthree_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_spthree_scale_tl * 2em ,
+ \l__chemmacros_orbital_spthree_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:x
+ {
+ draw = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl ,
+ ball~color = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em ,
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_spthree_scale_tl * 1em ,
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% main command
+\chemmacros_define_keys:nn {orbital}
+ {
+ overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool ,
+ overlay .default:n = true ,
+ opacity .code:n =
+ {
+ \fp_compare:nTF { #1 = 1 }
+ { \bool_set_false:N \l__chemmacros_orbital_opacity_bool }
+ { \bool_set_true:N \l__chemmacros_orbital_opacity_bool }
+ \fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 }
+ }
+ }
+
+\chemmacros_define_keys:nn {orbital/type}
+ {
+ s .code:n = { \__chemmacros_orbital_type_s: } ,
+ p .code:n = { \__chemmacros_orbital_type_p: } ,
+ sp .code:n = { \__chemmacros_orbital_type_sp: } ,
+ sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } ,
+ sp3 .code:n = { \__chemmacros_orbital_type_spthree: }
+ }
+
+\cs_new_protected:Npn \chemmacros_orbital:n #1
+ {
+ \bool_if:NT \l__chemmacros_orbital_type_s_bool
+ { \__chemmacros_orbital_s_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_p_bool
+ { \__chemmacros_orbital_p_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_sp_bool
+ { \__chemmacros_orbital_sp_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool
+ { \__chemmacros_orbital_sptwo_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_spthree_bool
+ { \__chemmacros_orbital_spthree_draw:n { #1 } }
+ }
+
+\NewDocumentCommand \orbital {om}
+ {
+ \group_begin:
+ \chemmacros_set_keys:nn {orbital/type} {#2}
+ \IfNoValueTF {#1}
+ { \chemmacros_orbital:n { } }
+ { \chemmacros_orbital:n {#1} }
+ \group_end:
+ }
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.particles.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.particles.code.tex
new file mode 100644
index 0000000000..44cde87840
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.particles.code.tex
@@ -0,0 +1,141 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `particles'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{particles}{2016/04/02 particles}
+
+\chemmacros_load_modules:n {charges,chemformula}
+
+% --------------------------------------------------------------------------
+% particles
+\cs_new_protected:Nn \chemmacros_define_particle:Nn
+ {
+ \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl { \ExplSyntaxOff } {#2}
+ \use:x
+ {
+ \cs_set_protected:Npn \exp_not:N #1
+ { \chemmacros_chemformula:n { \exp_not:V \l__chemmacros_tmpa_tl } }
+ }
+ }
+
+\NewChemMacroset {Particle} {mm}
+ { \chemmacros_define_particle:Nn #1 {#2} }
+
+% --------------------------------------------------------------------------
+% nucleophiles
+\cs_new_protected:Npn \chemmacros_elpair:n #1
+ {
+ \bool_if:NTF \l__chemmacros_elpair_dots_bool
+ { \chlewis { 0: } {#1} }
+ { \chlewis { 0| } {#1} }
+ }
+
+\bool_new:N \l__chemmacros_nucleophile_elpair_bool
+\bool_new:N \l__chemmacros_elpair_dots_bool
+
+\ChemCompatibilityFrom{5.3}
+\dim_new:N \l__chemmacros_nucleophile_dim
+\dim_set:Nn \l__chemmacros_nucleophile_dim { .1em }
+
+\chemmacros_define_keys:nn {particles}
+ {
+ space .dim_set:N = \l__chemmacros_nucleophile_dim
+ }
+\EndChemCompatibility
+
+\chemmacros_define_keys:nn {particles}
+ {
+ elpair .choice: ,
+ elpair / false .code:n =
+ { \bool_set_false:N \l__chemmacros_nucleophile_elpair_bool } ,
+ elpair / dots .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_nucleophile_elpair_bool
+ \bool_set_true:N \l__chemmacros_elpair_dots_bool
+ } ,
+ elpair / dash .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_nucleophile_elpair_bool
+ \bool_set_false:N \l__chemmacros_elpair_dots_bool
+ } ,
+ elpair .default:n = dots
+ }
+
+\cs_new_protected:Npn \chemmacros_declare_nucleophile:Nn #1#2
+ {
+ \cs_set_protected:cpn {__chemmacros_ \chemmacros_remove_backslash:N #1:}
+ {
+ \bool_if:NTF \l__chemmacros_nucleophile_elpair_bool
+ {
+ \chemmacros_elpair:n { #2 }
+ \chemmacros_if_compatibility:nnT {>=} {5.3}
+ { \skip_horizontal:N \l__chemmacros_nucleophile_dim }
+ \chemmacros_chemformula:n { {}^{-} }
+ }
+ { \chemmacros_chemformula:n { #2^{-} } }
+ }
+ \DeclareDocumentCommand #1 {o}
+ {
+ \group_begin:
+ \IfNoValueF {##1}
+ { \chemmacros_set_keys:nn {particles} {##1} }
+ \use:c {__chemmacros_ \chemmacros_remove_backslash:N #1:}
+ \group_end:
+ }
+ }
+
+\NewChemMacroset {Nucleophile} {mm}
+ { \chemmacros_declare_nucleophile:Nn #1 {#2} }
+
+% --------------------------------------------------------------------------
+% particles:
+\NewChemParticle \el { e^- }
+\NewChemParticle \prt { p^+ }
+\NewChemParticle \ntr { n^0 }
+
+% ions, molecules
+% proton, hydroxide, hydronium/oxonium, water:
+\NewChemParticle \Hpl { H^+ }
+\NewChemParticle \Hyd { OH^- }
+\NewChemParticle \Oxo { H_3O^+ }
+\NewChemParticle \water { H_2O }
+
+% electrophile:
+\NewChemParticle \El { E^+ }
+
+% nucleophiles:
+\NewChemNucleophile \Nuc {Nu}
+\NewChemNucleophile \ba {ba}
+
+\ChemCompatibilityTo{5.3}
+ \DeclareChemDeprecated \Hto \Oxo
+ \DeclareChemDeprecated \Nu \Nuc
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+2016/01/13 - new option particles/space
+2016/04/02 - adapt to formula methods `chemist' and `chemfig'
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.phases.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.phases.code.tex
new file mode 100644
index 0000000000..5f2bcc1dcd
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.phases.code.tex
@@ -0,0 +1,140 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `phases'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{phases}{2016/05/31 phase descriptors}
+
+\chemmacros_load_module:n {chemformula}
+
+\bool_new:N \l__chemmacros_phases_sub_bool
+\dim_new:N \l__chemmacros_phases_space_dim
+\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em }
+
+\chemmacros_define_keys:nn {phases}
+ {
+ pos .choice: ,
+ pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool ,
+ pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool ,
+ space .dim_set:N = \l__chemmacros_phases_space_dim
+ }
+
+\NewChemMacroset {Phase} {mm}
+ { \chemmacros_define_phase:Nn #1 {#2} }
+
+\ChemCompatibilityTo{5.7}
+\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { phase-\chemmacros_remove_backslash:N #1 }
+ \exp_args:NV \@trnslt@declare@translation
+ \l__chemmacros_tmpa_tl
+ {fallback}
+ {#2}
+ \__chemmacros_define_phase:Nx #1
+ { \exp_not:N \chemmacros_translate:n { \exp_not:V \l__chemmacros_tmpa_tl } }
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.7}
+\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { phase-\chemmacros_remove_backslash:N #1 }
+ \chemmacros_declare_translation:Vnn
+ \l__chemmacros_tmpa_tl
+ {fallback}
+ {#2}
+ \__chemmacros_define_phase:Nx #1
+ { \exp_not:N \chemmacros_translate:n { \exp_not:V \l__chemmacros_tmpa_tl } }
+ }
+\EndChemCompatibility
+
+\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
+ {
+ \cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
+ \DeclareDocumentCommand #1 {o}
+ { \chemmacros_phase:n { #2 \IfNoValueF {##1} {,~##1} } }
+ }
+\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }
+
+\cs_new_protected:Npn \chemmacros_phase:n #1
+ {
+ \chemmacros_leave_vmode:
+ \bool_if:NTF \l__chemmacros_phases_sub_bool
+ { \chemformula_subscript:n { (#1) } }
+ {
+ \skip_horizontal:N \l__chemmacros_phases_space_dim
+ \chemmacros_text:n { (#1) }
+ }
+ }
+
+% --------------------------------------------------------------------------
+\NewDocumentCommand \phase {m} { \chemmacros_phase:n {#1} }
+
+\NewChemPhase \sld {s}
+\NewChemPhase \lqd {l}
+\NewChemPhase \gas {g}
+\NewChemPhase \aq {aq}
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityTo{5.6}
+\DeclareTranslation {English} {phase-sld} {s}
+\DeclareTranslation {German} {phase-sld} {f}
+
+\DeclareTranslation {English} {phase-lqd} {l}
+\DeclareTranslation {German} {phase-lqd} {f\/l}
+
+\DeclareTranslation {English} {phase-gas} {g}
+\DeclareTranslation {German} {phase-gas} {g}
+
+\DeclareTranslation {English} {phase-aq} {aq}
+\DeclareTranslation {German} {phase-aq} {aq}
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\chemmacros_declare_translations:nn {phase-sld}
+ {
+ fallback = s ,
+ German = f
+ }
+
+\chemmacros_declare_translations:nn {phase-lqd}
+ {
+ fallback = l ,
+ German = f\/l
+ }
+
+\chemmacros_declare_translations:nn {phase-gas}
+ { fallback = g }
+
+\chemmacros_declare_translations:nn {phase-aq}
+ { fallback = aq }
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/06/09 - first version
+2016/04/27 - moved translations from lang module to phases module
+2016/05/31 - adapt to changes in `lang' module
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.polymers.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.polymers.code.tex
new file mode 100644
index 0000000000..8c93ff002c
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.polymers.code.tex
@@ -0,0 +1,166 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `polymers'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{polymers}{2016/03/08 polymers}
+
+\chemmacros_load_modules:n {nomenclature,tikz}
+
+% --------------------------------------------------------------------------
+% copolymers
+\NewChemIUPAC \copolymer { \textit {co} }
+\LetChemIUPAC \co \copolymer
+
+\NewChemIUPAC \statistical { \textit {stat} }
+\LetChemIUPAC \stat \statistical
+
+\NewChemIUPAC \random { \textit {ran} }
+\LetChemIUPAC \ran \random
+
+\NewChemIUPAC \alternating { \textit {alt} }
+\LetChemIUPAC \alt \alternating
+
+\NewChemIUPAC \periodic { \textit {per} }
+\LetChemIUPAC \per \periodic
+
+\NewChemIUPAC \block { \textit {block} }
+\NewChemIUPAC \graft { \textit {graft} }
+
+% --------------------------------------------------------------------------
+% non-linear (co)polymers
+\NewChemIUPAC \blend { \textit {blend} }
+\NewChemIUPAC \comb { \textit {comb} }
+
+\NewChemIUPAC \complex { \textit {compl} }
+\LetChemIUPAC \compl \complex
+
+\NewChemIUPAC \cyclic { \textit {cyclo} }
+\LetChemIUPAC \cyclo \cyclic
+
+\NewChemIUPAC \branch { \textit {branch} }
+\NewChemIUPAC \network { \textit {net} }
+\LetChemIUPAC \net \network
+
+\NewChemIUPAC \ipnetwork { \textit {ipn} }
+\LetChemIUPAC \ipn \ipnetwork
+
+\NewChemIUPAC \sipnetwork { \textit {sipn} }
+\LetChemIUPAC \sipn \sipnetwork
+
+\NewChemIUPAC \star { \textit {star} }
+
+% --------------------------------------------------------------------------
+
+\tl_new:N \l__chemmacros_polymer_delimiter_left_tl
+\tl_new:N \l__chemmacros_polymer_delimiter_right_tl
+
+\tl_new:N \l__chemmacros_polymer_subscript_tl
+\tl_new:N \l__chemmacros_polymer_superscript_tl
+
+\dim_new:N \l__chemmacros_polymer_delimiter_height_dim
+\dim_new:N \l__chemmacros_polymer_delimiter_depth_dim
+
+\cs_new_protected:Npn \__chemmacros_set_polymer_delimiters:NN #1#2
+ {
+ \tl_set:Nn \l__chemmacros_polymer_delimiter_left_tl {#1}
+ \tl_set:Nn \l__chemmacros_polymer_delimiter_right_tl {#2}
+ }
+
+% #1: height
+% #2: depth
+% #3: opening node
+% #4: closing node
+% #5: subscript
+% #6: superscript
+\cs_new_protected:Npn \chemmacros_make_polymer_braces:nnnnnn #1#2#3#4#5#6
+ {
+ \dim_set:Nn \l__chemmacros_polymer_delimiter_height_dim { (#1+#2)/2 }
+ \dim_set:Nn \l__chemmacros_polymer_delimiter_depth_dim { (#1-#2)/2 }
+ \chemmacros_tikz_picture:nn {remember~ picture, overlay }
+ {
+ \chemmacros_tikz_node:n
+ { at = (#3) , yshift = \l__chemmacros_polymer_delimiter_depth_dim }
+ {
+ \c_math_toggle_token
+ \tex_left:D \l__chemmacros_polymer_delimiter_left_tl
+ \tex_vrule:D
+ height \l__chemmacros_polymer_delimiter_height_dim
+ depth \l__chemmacros_polymer_delimiter_height_dim
+ width \c_zero_dim
+ \tex_right:D .
+ \c_math_toggle_token
+ } ;
+ \chemmacros_tikz_node:n
+ { at = (#4) , yshift = \l__chemmacros_polymer_delimiter_depth_dim }
+ {
+ \c_math_toggle_token
+ \tex_left:D .
+ \tex_vrule:D
+ height \l__chemmacros_polymer_delimiter_height_dim
+ depth \l__chemmacros_polymer_delimiter_height_dim
+ width \c_zero_dim
+ \tex_right:D \l__chemmacros_polymer_delimiter_right_tl
+ \c_math_subscript_token { \hbox_overlap_right:n {#5} }
+ \c_math_superscript_token { \hbox_overlap_right:n {#6} }
+ \c_math_toggle_token
+ } ;
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_make_polymer_braces:nnnnnn {nnnnVV}
+
+\chemmacros_define_keys:nn {polymers}
+ {
+ delimiters .code:n = \__chemmacros_set_polymer_delimiters:NN #1 ,
+ delimiters .initial:n = [] ,
+ superscript .tl_set:N = \l__chemmacros_polymer_superscript_tl ,
+ subscript .tl_set:N = \l__chemmacros_polymer_subscript_tl ,
+ subscript .initial:n = $n$
+ }
+
+\NewDocumentCommand \makepolymerdelims {O{}momm}
+ {
+ \group_begin:
+ \chemmacros_set_keys:nn {polymers} {#1}
+ \IfNoValueTF {#3}
+ {
+ \chemmacros_make_polymer_braces:nnnnVV {#2} {#2} {#4} {#5}
+ \l__chemmacros_polymer_subscript_tl
+ \l__chemmacros_polymer_superscript_tl
+ }
+ {
+ \chemmacros_make_polymer_braces:nnnnVV {#2} {#3} {#4} {#5}
+ \l__chemmacros_polymer_subscript_tl
+ \l__chemmacros_polymer_superscript_tl
+ }
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2016/03/07 - first version
+2016/03/08 - \makepolymerdelims
+
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.reactions.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.reactions.code.tex
new file mode 100644
index 0000000000..35be8b3e90
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.reactions.code.tex
@@ -0,0 +1,433 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `reactions'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{reactions}{2016/05/04 reaction environments}
+
+\chemmacros_load_module:n {chemformula}
+
+\RequirePackage{mathtools}
+
+% --------------------------------------------------------------------------
+\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5
+ {
+ \tl_if_eq:nnT {#1} {reaction}
+ {
+ \group_begin:
+ % we need to prevent \Hy@make@anchor from being written to the lor
+ % file:
+ \bool_if:NT \l__chemmacros_hyperref_bool
+ { \cs_set:Npn \Hy@make@anchor {} }
+ \addcontentsline {lor} {reaction}
+ {
+ \tl_use:N \l__chemmacros_reaction_lorname_tl
+ \tl_use:N \c_space_tl
+ #2 #3 #4 #5
+ \tl_use:N \g__chemmacros_reaction_description_tl
+ }
+ \tl_gclear:N \g__chemmacros_reaction_description_tl
+ \group_end:
+ }
+ }
+
+% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an
+% entry to the list of reactions even if the user redefines the reaction tag
+% this should probably be done via patching...
+\AfterPackage* { mathtools }
+ {
+ \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4
+ {
+ \@namedef{MT_tagform_#1:n}##1
+ {
+ % this is the original part:
+ \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4}
+ % this is added => this disturbs hyperref:
+ \__chemmacros_record_for_lor:nnnnn
+ {#1} {#3} {#2} {##1} {#4}
+ }
+ }
+ }
+
+\tl_new:N \g__chemmacros_reaction_description_tl
+
+\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1
+ {
+ \tl_if_blank:nF {#1}
+ { \tl_gset:Nn \g__chemmacros_reaction_description_tl {:~#1} }
+ }
+
+\NewDocumentCommand \AddRxnDesc {m}
+ { \chemmacros_add_reaction_description:n {#1} }
+
+% define \listofreactions
+\tl_new:N \l__chemmacros_reaction_lorname_tl
+\tl_new:N \reactionlistname
+\tl_new:N \l__chemmacros_reaction_heading_tl
+
+\cs_new:Npn \__chemmacros_reaction_heading:n #1
+ { \l__chemmacros_reaction_heading_tl {#1} }
+\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V }
+
+\ChemCompatibilityTo{5.6}
+\tl_set:Nn \l__chemmacros_reaction_lorname_tl
+ { \chemmacros_translate:n {reaction} }
+\EndChemCompatibility
+\ChemCompatibilityFrom{5.6}
+\tl_set:Nn \l__chemmacros_reaction_lorname_tl
+ { \chemmacros_translate:n {Reaction} }
+\EndChemCompatibility
+
+\tl_set:Nn \reactionlistname { \chemmacros_translate:n {list-of-reactions} }
+
+\chemmacros_define_keys:nn {reactions}
+ {
+ list-name .tl_set:N = \reactionlistname ,
+ list-entry .tl_set:N = \l__chemmacros_reaction_lorname_tl ,
+ }
+\ChemCompatibilityFrom{5.2}
+\chemmacros_define_keys:nn {reactions}
+ {
+ list-heading-cmd .code:n =
+ \cs_set_protected:Npn \__chemmacros_reaction_heading:n ##1 {#1}
+ }
+\EndChemCompatibility
+
+\cs_if_exist:NTF \chapter
+ {
+ \chemmacros_if_compatibility:nnTF {>=} {5.2}
+ {
+ \chemmacros_set_keys:nn {reactions}
+ { list-heading-cmd = \chapter* {#1} }
+ }
+ { \cs_set_protected:Npn \__chemmacros_reaction_heading:n { \chapter* } }
+ }
+ {
+ \chemmacros_if_compatibility:nnTF {>=} {5.2}
+ {
+ \chemmacros_set_keys:nn {reactions}
+ { list-heading-cmd = \section* {#1} }
+ }
+ { \cs_set_protected:Npn \__chemmacros_reaction_heading:n { \section* } }
+ }
+
+\cs_new_protected:Npn \listofreactions
+ {
+ \__chemmacros_reaction_heading:V \reactionlistname
+ \@starttoc {lor}
+ }
+
+\ChemCompatibilityTo{5.6}
+\cs_new_protected:Npn \l@reaction #1#2
+ { \@dottedtocline {1} {1.5em} {2.3em} {#1} {#2} }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\cs_new_eq:NN \l@reaction \l@figure
+
+\bool_new:N \l__chemmacros_reactions_tocbasic_bool
+\cs_if_exist:NT \KOMAClassName
+ { \bool_set_true:N \l__chemmacros_reactions_tocbasic_bool }
+
+\tl_new:N \l__chemmacros_reactions_tag_open_tl
+\tl_new:N \l__chemmacros_reactions_tag_close_tl
+\tl_new:N \l__chemmacros_reactions_before_tag_tl
+
+\chemmacros_define_keys:nn {reactions}
+ {
+ tocbasic .bool_set:N = \l__chemmacros_reactions_tocbasic_bool ,
+ tag-open .tl_set:N = \l__chemmacros_reactions_tag_open_tl ,
+ tag-open .initial:n = \{ ,
+ tag-close .tl_set:N = \l__chemmacros_reactions_tag_close_tl ,
+ tag-close .initial:n = \} ,
+ before-tag .tl_set:N = \l__chemmacros_reactions_before_tag_tl
+ }
+
+\AtEndPreamble
+ {
+ \bool_if:nT
+ {
+ \chemmacros_if_package_loaded_p:n {tocbasic} ||
+ \l__chemmacros_reactions_tocbasic_bool
+ }
+ {
+ \RequirePackage {tocbasic}
+ \addtotoclist [float] {lor}
+ \cs_set_protected:Npn \listofreactions { \listoftoc {lor} }
+ \cs_new:Npn \listoflorname { \reactionlistname }
+ }
+ }
+
+\ChemCleverefSupport {reaction}
+ { \chemmacros_translate:n {reaction} }
+ [ \chemmacros_translate:n {Reaction} ]
+ { \chemmacros_translate:n {reactions} }
+ [ \chemmacros_translate:n {Reactions} ]
+
+\AfterPackage* {cleveref}
+ {
+ \creflabelformat {reaction}
+ {
+ #2
+ \l__chemmacros_reactions_tag_open_tl
+ #1
+ \l__chemmacros_reactions_tag_close_tl
+ #3
+ }
+ }
+
+\ChemFancyrefSupport {rct}
+ { \chemmacros_translate:n {reaction} }
+ [ \chemmacros_translate:n {Reaction} ]
+\EndChemCompatibility
+
+% create new tagform
+\ChemCompatibilityTo{5.6}
+\newtagform {reaction} {\{} {\}}
+\EndChemCompatibility
+\ChemCompatibilityFrom{5.6}
+\newtagform {reaction}
+ [\l__chemmacros_reactions_before_tag_tl]
+ {\l__chemmacros_reactions_tag_open_tl}
+ {\l__chemmacros_reactions_tag_close_tl}
+\EndChemCompatibility
+\newcounter {chemmacros_save_reaction}
+\newcounter {reaction}
+
+\ChemCompatibilityTo{5.6}
+\cs_new_protected:Npn \__chemmacros_begin_reaction:
+ {
+ % create individual names for `hyperref':
+ \bool_if:NT \l__chemmacros_hyperref_bool
+ {
+ \cs_set:Npn \theHequation
+ { R . \theHsection . \arabic {reaction} }
+ }
+ % enable labelformat `reaction':
+ \bool_if:NT \l__chemmacros_varioref_bool
+ { \cs_set_eq:NN \p@equation \p@reaction }
+ \setcounter {chemmacros_save_reaction} { \value {equation} }
+ \setcounter {equation} { \value {reaction} }
+ \usetagform {reaction}
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\cs_new_protected:Npn \__chemmacros_begin_reaction:
+ {
+ \patchcmd \thereaction {reaction} {equation} {} {}
+ \cs_set_eq:NN \theequation \thereaction
+ \cs_set_eq:NN \r@equation \r@reaction
+ \cs_set_eq:NN \p@equation \p@reaction
+ \cs_set:Npn \theHequation { R . \theHsection . \theequation }
+ \setcounter {chemmacros_save_reaction} { \value {equation} }
+ \setcounter {equation} { \value {reaction} }
+ \chemmacros_if_package_loaded:nT {cleveref}
+ { \crefalias {equation} {reaction} }
+ \usetagform {reaction}
+ }
+\EndChemCompatibility
+
+% switch back to equation tags
+\cs_new_protected:Npn \__chemmacros_end_reaction:
+ {
+ \setcounter {reaction} { \value {equation} }
+ \setcounter {equation} { \value {chemmacros_save_reaction} }
+ }
+
+\tl_new:N \l__chemmacros_reactions_args_tl
+
+\cs_new_protected:Npn \__chemmacros_reactions_build_args:n #1
+ { \tl_put_right:Nn \l__chemmacros_reactions_args_tl { {## #1} } }
+
+\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3
+ {
+ \int_compare:nNnT {#3+0} > {0}
+ {
+ \tl_clear:N \l__chemmacros_reactions_args_tl
+ \int_step_function:nnnN {2} {1} {#3+1} \__chemmacros_reactions_build_args:n
+ }
+ \chemmacros_declare_reaction_env:nnnV {#1} {#2} {#3} \l__chemmacros_reactions_args_tl
+ }
+
+% #1: chem
+% #2: math
+% #3: args number
+% #4: argument list ({#2}{#3}...)
+\cs_new_protected:Npn \chemmacros_declare_reaction_env:nnnn #1#2#3#4
+ {
+ \exp_args:Nnx \DeclareDocumentEnvironment {#1} { O{} \prg_replicate:nn {#3+0} {m} }
+ {
+ \chemmacros_add_reaction_description:n {##1}
+ \__chemmacros_begin_reaction:
+ \chemmacros_reaction_read:nnw {#2} {#4}
+ }
+ {
+ \__chemmacros_end_reaction:
+ \ignorespacesafterend
+ }
+ }
+\cs_generate_variant:Nn \chemmacros_declare_reaction_env:nnnn {nnnV}
+
+\ChemCompatibilityTo{5.6}
+\cs_new_protected:Npn \chemmacros_reaction_read:nnw #1#2#3 \end
+ {
+ \begin{#1}#2
+ \chemmacros_reaction:n {#3}
+ \end{#1}
+ \end
+ }
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\cs_new_protected:Npn \chemmacros_reaction_read:nnw #1#2#3 \end
+ {
+ \tl_clear:N \l__chemmacros_tmpa_tl
+ \seq_clear:N \l__chemmacros_tmpc_seq
+ \seq_set_split:Nnn \l__chemmacros_tmpa_seq {\\} {#3}
+ \int_set:Nn \l__chemmacros_tmpa_int
+ { \seq_count:N \l__chemmacros_tmpa_seq }
+ \int_zero:N \l__chemmacros_tmpb_int
+ \seq_map_inline:Nn \l__chemmacros_tmpa_seq
+ {
+ \int_incr:N \l__chemmacros_tmpb_int
+ \seq_clear:N \l__chemmacros_tmpc_seq
+ \seq_set_split:Nnn \l__chemmacros_tmpb_seq {&} {##1}
+ \seq_map_inline:Nn \l__chemmacros_tmpb_seq
+ {
+ \seq_put_right:Nn \l__chemmacros_tmpc_seq
+ { \chemmacros_reaction:n {####1} }
+ }
+ \tl_put_right:Nx \l__chemmacros_tmpa_tl
+ { \seq_use:Nn \l__chemmacros_tmpc_seq {&} }
+ \int_compare:nF
+ { \l__chemmacros_tmpa_int = \l__chemmacros_tmpb_int }
+ { \tl_put_right:Nn \l__chemmacros_tmpa_tl {\\} }
+ }
+ \chemmacros_reaction_write:nnV {#1} {#2} \l__chemmacros_tmpa_tl
+ \end
+ }
+
+\cs_new_protected:Npn \chemmacros_reaction_write:nnn #1#2#3
+ {
+ \begin{#1}#2
+ #3
+ \end{#1}
+ }
+\cs_generate_variant:Nn \chemmacros_reaction_write:nnn { nnV }
+\EndChemCompatibility
+
+\NewChemMacroset* {Reaction} {mO{}m}
+ { \chemmacros_define_reaction:nnn {#1} {#3} {#2} }
+
+\NewChemReaction {reaction} {equation}
+\NewChemReaction {reaction*} {equation*}
+\NewChemReaction {reactions} {align}
+\NewChemReaction {reactions*} {align*}
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityTo{5.6}
+\DeclareTranslationFallback {list-of-reactions} {List~ of~ Reactions}
+\DeclareTranslation {English} {list-of-reactions} {List~ of~ Reactions}
+\DeclareTranslation {German} {list-of-reactions} {Reaktionsverzeichnis}
+\DeclareTranslation {Italian} {list-of-reactions} {Elenco~ delle~ reazioni}
+\DeclareTranslation {French} {list-of-reactions} {Table~ des~ r\'{e}actions}
+\DeclareTranslation {Dutch} {list-of-reactions} {Lijst~ van~ reacties}
+
+\DeclareTranslationFallback {reaction} {Reaction}
+\DeclareTranslation {English} {reaction} {Reaction}
+\DeclareTranslation {German} {reaction} {Reaktion}
+\DeclareTranslation {Italian} {reaction} {Reazione}
+\DeclareTranslation {French} {reaction} {R\'{e}action}
+\DeclareTranslation {Dutch} {reaction} {Reactie}
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\chemmacros_declare_translations:nn {list-of-reactions}
+ {
+ fallback = List~ of~ Reactions ,
+ English = List~ of~ Reactions ,
+ German = Reaktionsverzeichnis ,
+ Italian = Elenco~ delle~ reazioni ,
+ French = Table~ des~ r\'{e}actions ,
+ Dutch = Lijst~ van~ reacties
+ }
+
+\chemmacros_declare_translations:nn {reaction}
+ {
+ fallback = reaction ,
+ English = reaction ,
+ German = Reaktion ,
+ Italian = reazione ,
+ French = r\'{e}action ,
+ Dutch = reactie
+ }
+
+\chemmacros_declare_translations:nn {reactions}
+ {
+ fallback = reactions ,
+ English = reactions ,
+ German = Reaktionen ,
+ Italian = reazioni ,
+ French = r\'{e}actions ,
+ Dutch = reacties
+ }
+
+\chemmacros_declare_translations:nn {Reaction}
+ {
+ fallback = Reaction ,
+ English = Reaction ,
+ German = Reaktion ,
+ Italian = Reazione ,
+ French = R\'{e}action ,
+ Dutch = Reactie
+ }
+
+\chemmacros_declare_translations:nn {Reactions}
+ {
+ fallback = Reactions ,
+ English = Reactions ,
+ German = Reaktionen ,
+ Italian = Reazioni ,
+ French = R\'{e}actions ,
+ Dutch = Reacties
+ }
+\EndChemCompatibility
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/09/15 - adapt to `method' option => do not use chemformula's macros
+ directly
+2015/10/14 - new option `list-heading-cmd'
+2016/02/09 - added \ignorespacesafterend to environments
+2016/03/17 - tocbasic integration of lor
+ - add missing compatibility check for the usage of the
+ `list-heading-cmd' option
+2016/04/02 - adapt to new formula methods
+2016/04/27 - correct \__chemmacros_begin_reaction: so tags obey \thereaction
+ - add cleveref support
+ - add fancyref support
+ - moved translations from lang module to reactions module
+2016/05/04 - options `tag-open', `tag-close' and `before-tag'
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.redox.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.redox.code.tex
new file mode 100644
index 0000000000..9e95b9b076
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.redox.code.tex
@@ -0,0 +1,440 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `redox'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{redox}{2015/09/30 oxidation numbers, redox reactions}
+
+\chemmacros_load_modules:n {tikz,xfrac}
+
+\RequirePackage{mathtools,relsize}
+
+\msg_new:nnn {chemmacros} {redox}
+ { \token_to_str:N #1 \c_space_tl : ~ #2 ~ \msg_line_context: . }
+
+
+% --------------------------------------------------------------------------
+% oxidation numbers
+% \ox{<number>,<atom>}
+\bool_new:N \l__chemmacros_ox_sign_bool
+\bool_new:N \l__chemmacros_ox_integer_bool
+\bool_new:N \l__chemmacros_ox_explicit_sign_bool
+\ChemCompatibilityFrom{5.2}
+\bool_new:N \l__chemmacros_ox_explicit_zero_sign_bool
+\EndChemCompatibility
+\bool_new:N \l__chemmacros_ox_format_roman_bool
+\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool
+\bool_new:N \l__chemmacros_ox_parse_bool
+\bool_new:N \l__chemmacros_ox_side_bool
+\bool_new:N \l__chemmacros_ox_super_bool
+\bool_new:N \l__chemmacros_ox_top_bool
+\bool_new:N \l__chemmacros_ox_align_center_bool
+
+\int_new:N \l__chemmacros_ox_number_int
+\fp_new:N \l__chemmacros_ox_number_fp
+
+\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1
+ {
+ \bool_if:NTF \l__chemmacros_ox_parse_bool
+ {
+ \tl_if_in:nnTF {#1} { / }
+ { \__chemmacros_ox_fraction:w #1 \q_stop }
+ {
+ \__chemmacros_ox_sign:n {#1}
+ \__chemmacros_ox_value:n {#1}
+ }
+ }
+ {#1}
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop
+ {
+ \group_begin:
+ \bool_set_false:N \l__chemmacros_ox_format_roman_bool
+ \__chemmacros_ox_sign:n {#1}
+ \bool_if:NTF \l__chemmacros_ox_side_bool
+ { \chemmacros_ox_text_frac:nn }
+ { \chemmacros_ox_super_frac:nn }
+ { \__chemmacros_ox_value:n {#1} }
+ {#2}
+ \group_end:
+ }
+
+\ChemCompatibilityTo{5.4}
+\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
+ {
+ \bool_if:nT
+ {
+ \fp_compare_p:n { #1 > 0 } &&
+ \l__chemmacros_ox_explicit_sign_bool
+ }
+ { \c_math_toggle_token + \c_math_toggle_token }
+ \bool_if:nT
+ {
+ \fp_compare_p:n { #1 = 0 } &&
+ \l__chemmacros_ox_explicit_sign_bool
+ }
+ { \c_math_toggle_token \pm \c_math_toggle_token }
+ \fp_compare:nT { #1 < 0 }
+ { \c_math_toggle_token - \c_math_toggle_token }
+ }
+\EndChemCompatibility
+\ChemCompatibilityFrom{5.4}
+\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
+ {
+ \bool_if:nT
+ {
+ \fp_compare_p:n { #1 > 0 } &&
+ \l__chemmacros_ox_explicit_sign_bool
+ }
+ { \c_math_toggle_token + \c_math_toggle_token }
+ \bool_if:nT
+ {
+ \fp_compare_p:n { #1 = 0 } &&
+ \l__chemmacros_ox_explicit_sign_bool &&
+ \l__chemmacros_ox_explicit_zero_sign_bool
+ }
+ { \c_math_toggle_token \pm \c_math_toggle_token }
+ \fp_compare:nT { #1 < 0 }
+ { \c_math_toggle_token - \c_math_toggle_token }
+ }
+\EndChemCompatibility
+
+\cs_new_protected:Npn \__chemmacros_ox_value:n #1
+ {
+ \fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) }
+ \__chemmacros_ox_is_integer:n { \l__chemmacros_ox_number_fp }
+ \bool_if:NTF \l__chemmacros_ox_format_roman_bool
+ { \__chemmacros_fp_to_Roman:n { \l__chemmacros_ox_number_fp } }
+ {
+ \bool_if:NTF \l__chemmacros_ox_integer_bool
+ {
+ \c_math_toggle_token
+ \__chemmacros_fp_to_arabic:n { \l__chemmacros_ox_number_fp }
+ \c_math_toggle_token
+ }
+ {
+ \c_math_toggle_token
+ \fp_use:N \l__chemmacros_ox_number_fp
+ \c_math_toggle_token
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1
+ {
+ \fp_compare:nNnTF {#1} = { round((#1) + 1 , 0 ) - 1 }
+ { \bool_set_true:N \l__chemmacros_ox_integer_bool }
+ {
+ \bool_set_false:N \l__chemmacros_ox_integer_bool
+ \bool_set_false:N \l__chemmacros_ox_format_roman_bool
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1
+ {
+ \group_begin:
+ \fp_compare:nNnTF {#1} = { 0 }
+ {0}
+ { \int_to_Roman:n { \fp_to_int:n {#1} } }
+ \group_end:
+ }
+
+\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1
+ {
+ \group_begin:
+ \bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { \fp_to_decimal:n {#1} }
+ \tl_replace_once:Nnn \l__chemmacros_tmpa_tl {.} { {,} }
+ \tl_use:N \l__chemmacros_tmpa_tl
+ }
+ { \fp_to_decimal:n {#1} }
+ \group_end:
+ }
+
+\tl_new:N \l__chemmacros_ox_side_connect_tl
+
+\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2
+ {
+ \tl_if_blank:nT {#1}
+ { \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation~number~missing} }
+ \tl_if_blank:nT {#2}
+ { \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation-atom~missing} }
+ \hbox_set:Nn \l__chemmacros_tmpa_box
+ {
+ \chemmacros_text:n
+ { \relsize {-3} \__chemmacros_ox_process_number:n {#1} }
+ }
+ \hbox_set:Nn \l__chemmacros_tmpb_box { \chemmacros_chemformula:n {#2} }
+ \chemmacros_math:n
+ {
+ \bool_if:NT \l__chemmacros_ox_super_bool
+ {
+ \box_use:N \l__chemmacros_tmpb_box
+ \c_math_superscript_token { \box_use:N \l__chemmacros_tmpa_box }
+ }
+ \bool_if:NT \l__chemmacros_ox_side_bool
+ {
+ \chemmacros_text:n
+ {
+ \box_use:N \l__chemmacros_tmpb_box
+ \tl_use:N \l__chemmacros_ox_side_connect_tl
+ ( \__chemmacros_ox_process_number:n {#1} )
+ }
+ }
+ \bool_if:NT \l__chemmacros_ox_top_bool
+ {
+ \bool_if:NF \l__chemmacros_ox_align_center_bool
+ {
+ \hbox_set_to_wd:Nnn \l__chemmacros_tmpa_box
+ { \box_wd:N \l__chemmacros_tmpb_box }
+ { \rlap { \hbox_unpack:N \l__chemmacros_tmpa_box } \hfil }
+ }
+ \overset
+ {
+ \bool_if:NTF \l__chemmacros_ox_align_center_bool
+ { \clap }
+ { \use:n }
+ { \box_use:N \l__chemmacros_tmpa_box }
+ }
+ { \box_use:N \l__chemmacros_tmpb_box }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_top:
+ {
+ \bool_set_true:N \l__chemmacros_ox_top_bool
+ \bool_set_false:N \l__chemmacros_ox_super_bool
+ \bool_set_false:N \l__chemmacros_ox_side_bool
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_super:
+ {
+ \bool_set_false:N \l__chemmacros_ox_top_bool
+ \bool_set_true:N \l__chemmacros_ox_super_bool
+ \bool_set_false:N \l__chemmacros_ox_side_bool
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_side:
+ {
+ \bool_set_false:N \l__chemmacros_ox_top_bool
+ \bool_set_false:N \l__chemmacros_ox_super_bool
+ \bool_set_true:N \l__chemmacros_ox_side_bool
+ }
+
+\chemmacros_define_keys:nn {redox}
+ {
+ pos .choice: ,
+ pos / top .code:n = \__chemmacros_ox_pos_top: ,
+ pos / super .code:n = \__chemmacros_ox_pos_super: ,
+ pos / side .code:n = \__chemmacros_ox_pos_side: ,
+ pos .initial:n = super ,
+ side-connect .tl_set:N = \l__chemmacros_ox_side_connect_tl ,
+ side-connect .initial:n = \, ,
+ text-frac .code:n =
+ \cs_set_protected:Npn \chemmacros_ox_text_frac:nn ##1##2 {#1} ,
+ text-frac .initial:n = \chemfrac[text]{#1}{#2} ,
+ super-frac .code:n =
+ \cs_set_protected:Npn \chemmacros_ox_super_frac:nn ##1##2 {#1} ,
+ super-frac .initial:n = \chemfrac[superscript]{#1}{#2} ,
+ roman .bool_set:N = \l__chemmacros_ox_format_roman_bool ,
+ roman .default:n = true ,
+ roman .initial:n = true ,
+ parse .bool_set:N = \l__chemmacros_ox_parse_bool ,
+ parse .default:n = true ,
+ parse .initial:n = true ,
+ explicit-sign .bool_set:N = \l__chemmacros_ox_explicit_sign_bool ,
+ explicit-sign .default:n = true ,
+ decimal-marker .choice: ,
+ decimal-marker / comma .code:n =
+ { \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
+ decimal-marker / point .code:n =
+ { \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
+ decimal-marker .initial:n = point ,
+ align .choice: ,
+ align / center .code:n =
+ \bool_set_true:N \l__chemmacros_ox_align_center_bool ,
+ align / right .code:n =
+ \bool_set_false:N \l__chemmacros_ox_align_center_bool ,
+ align .initial:n = center
+ }
+
+\ChemCompatibilityFrom{5.4}
+\chemmacros_define_keys:nn {redox}
+ {
+ explicit-zero-sign .bool_set:N = \l__chemmacros_ox_explicit_zero_sign_bool ,
+ explicit-zero-sign .default:n = true
+ }
+\EndChemCompatibility
+
+% \ox[<keyval>]{<num>,<atom>}
+% \ox*[<keyval>]{<num>,<atom>} => always number on the top
+\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4
+ {
+ \group_begin:
+ \chemmacros_set_keys:nn {redox} {#2}
+ \tl_if_blank:nF {#1} { \__chemmacros_ox_pos_top: }
+ \__chemmacros_ox_write:nn {#3} {#4}
+ \group_end:
+ }
+
+\NewDocumentCommand \ox { sO{}>{\SplitArgument{1}{,}}m }
+ {
+ \IfBooleanTF {#1}
+ { \chemmacros_ox:nnnn {#1} {#2} #3 }
+ { \chemmacros_ox:nnnn { } {#2} #3 }
+ }
+
+% ---------------------------------------------------------------------------
+% redox reactions
+\tl_new:N \l__chemmacros_redox_begin_tl
+\tl_new:N \l__chemmacros_redox_end_tl
+\tl_new:N \l__chemmacros_redox_tikz_tl
+\tl_new:N \l__chemmacros_redox_shift_tl
+\tl_new:N \l__chemmacros_redox_anchor_tl
+\tl_new:N \l__chemmacros_redox_side_tl
+
+\fp_new:N \l__chemmacros_redox_shift_fp
+
+\dim_new:N \l__chemmacros_redox_sep_dim
+\dim_new:N \l__chemmacros_redox_sep_default_dim
+\dim_set:Nn \l__chemmacros_redox_sep_default_dim {.2em}
+\dim_new:N \l__chemmacros_redox_dist_dim
+\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em}
+
+% place and name nodes:
+% \OX{<name>,<atom>}
+\NewDocumentCommand \OX { >{\SplitArgument{1}{,}}m }
+ { \chemmacros_redox_partner:nn #1 }
+
+% TODO: add option to make `#2' be parsed as chem formula
+\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2
+ {
+ \chemmacros_tex_if:nnTF {measuring@} {}
+ {
+ \group_begin:
+ \tikz[baseline=(#1.base)] { \node [inner~sep=0pt] (#1) {#2} ; }
+ \group_end:
+ }
+ {
+ \tl_if_blank:nT {#1}
+ { \msg_error:nnnn {chemmacros} {redox} {\OX} {node~name~missing} }
+ \tl_if_blank:nT {#2}
+ { \msg_error:nnnn {chemmacros} {redox} {\OX} {atom~missing} }
+ \tikz[baseline=(#1.base),remember~picture]
+ { \node [inner~sep=0pt] (#1) {#2} ; }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2
+ {
+ \tl_set:Nn \l__chemmacros_redox_begin_tl {#1}
+ \tl_set:Nn \l__chemmacros_redox_end_tl {#2}
+ }
+
+\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5
+ {
+ \tl_clear:N \l__chemmacros_redox_begin_tl
+ \tl_clear:N \l__chemmacros_redox_end_tl
+ \tl_clear:N \l__chemmacros_redox_tikz_tl
+ \__chemmacros_redox_coordinates:nn {#1} {#2}
+ \tl_if_blank:nF {#3}
+ { \tl_set:Nn \l__chemmacros_redox_tikz_tl {#3} }
+ \tl_if_blank:nTF {#4}
+ {
+ \fp_set:Nn \l__chemmacros_redox_shift_fp {1}
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl {above}
+ \tl_set:Nn \l__chemmacros_redox_side_tl {north}
+ \dim_set_eq:NN
+ \l__chemmacros_redox_sep_dim
+ \l__chemmacros_redox_sep_default_dim
+ }
+ {
+ \fp_compare:nNnTF {#4} < {0}
+ {
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl {below}
+ \tl_set:Nn \l__chemmacros_redox_side_tl {south}
+ \exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim
+ { - \l__chemmacros_redox_sep_default_dim }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl {above}
+ \tl_set:Nn \l__chemmacros_redox_side_tl {north}
+ \dim_set_eq:NN
+ \l__chemmacros_redox_sep_dim
+ \l__chemmacros_redox_sep_default_dim
+ }
+ \fp_set:Nn \l__chemmacros_redox_shift_fp {#4}
+ }
+ \tl_set:Nx \l__chemmacros_redox_shift_tl
+ { \fp_to_decimal:N \l__chemmacros_redox_shift_fp }
+ \tikz[remember~picture,overlay]
+ {
+ \chemmacros_tikz_draw:x { \exp_not:V \l__chemmacros_redox_tikz_tl }
+ ($
+ (\l__chemmacros_redox_begin_tl .
+ \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
+ $)
+ --
+ ++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -|
+ node [pos=.25,\l__chemmacros_redox_anchor_tl] { {#5} }
+ ($
+ (\l__chemmacros_redox_end_tl .
+ \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
+ $) ;
+ }
+ }
+
+\NewDocumentCommand \redox { >{\SplitArgument{1}{,}}r()ooG{} }
+ {
+ \IfNoValueT {#1}
+ {
+ \msg_error:nnnn {chemmacros} {redox} {\redox}
+ {You~need~to~specify~coordinates}
+ }
+ \IfNoValueTF {#2}
+ { \chemmacros_redox:nnnnn #1 { } { } {#4} }
+ {
+ \IfNoValueTF {#3}
+ { \chemmacros_redox:nnnnn #1 {#2} { } {#4} }
+ { \chemmacros_redox:nnnnn #1 {#2} {#3} {#4} }
+ }
+ }
+
+% redox-keys
+\chemmacros_define_keys:nn {redox}
+ {
+ dist .dim_set:N = \l__chemmacros_redox_dist_dim ,
+ dist .initial:n = {.6em} ,
+ sep .dim_set:N = \l__chemmacros_redox_sep_default_dim ,
+ sep .initial:n = {.2em}
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+2015/09/30 - new option `explicit-zero-sign'
+
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.scheme.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.scheme.code.tex
new file mode 100644
index 0000000000..1a07bd1c50
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.scheme.code.tex
@@ -0,0 +1,310 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `scheme'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{scheme}{2016/04/25 a scheme floating environment}
+
+\RequirePackage {chemnum}
+
+\bool_new:N \l__chemmacros_float_def_bool
+\tl_new:N \l__chemmacros_float_method_tl
+\seq_new:N \l__chemmacros_float_methods_seq
+\prop_new:N \l__chemmacros_float_methods_prop
+\prop_new:N \l__chemmacros_float_definitions_prop
+
+\msg_new:nnn {chemmacros} {float-method}
+ { Detected~ float~ defining~ method~ `#1'. }
+
+% --------------------------------------------------------------------------
+% #1: name
+% #2: check
+\cs_new_protected:Npn \chemmacros_define_float_method:nnn #1#2#3
+ {
+ \seq_put_right:Nn \l__chemmacros_float_methods_seq {#1}
+ \prop_put:Nnn \l__chemmacros_float_methods_prop {#1} {#2}
+ \prop_put:Nnn \l__chemmacros_float_definitions_prop {#1}
+ { \cs_set_protected:Npn \__chemmacros_define_float:nn ##1##2 {#3} }
+ }
+
+% the order in which the methods are defined determines in which order the
+% methods will be checked at begin document:
+\chemmacros_define_float_method:nnn {KOMA}
+ { \cs_if_exist_p:N \KOMAClassName }
+ {
+ \DeclareNewTOC[
+ type = #1 ,
+ types = #1s ,
+ float ,
+ name = \chemmacros_translate:n {#1-name} ,
+ listname = {\exp_not:N \chemmacros_translate:n {#1-list}}
+ ]{#2}
+ }
+
+\chemmacros_define_float_method:nnn {memoir}
+ { \chemmacros_if_class_loaded_p:n {memoir} }
+ {
+ \newfloat [chapter] {#1} {#2} {\chemmacros_translate:n {#1-name}}
+ \cs_set:cpn {the#1} {\thechapter.\arabic {#1}}
+ \newlistof {listof#1s} {#2} {\chemmacros_translate:n {#1-list}}
+ \newlistentry [chapter] {#1} {#2} {0}
+ \cftsetindents {#1} {0em} {2.3em}
+ \tl_put_right:Nn \@memfront@floats
+ { \counterwithout {#1} {chapter} }
+ \tl_put_right:Nn \@memmain@floats
+ { \counterwithin {#1} {chapter} }
+ \tl_put_right:Nn \@memback@floats
+ {
+ \counterwithin {#1} {chapter}
+ \setcounter {#1} {0}
+ }
+ \chemmacros_tex_if:nnT {artopt} {}
+ { \counterwithout {#1} {chapter} }
+ }
+
+\chemmacros_define_float_method:nnn {tocbasic}
+ { \chemmacros_if_package_loaded_p:n {tocbasic} }
+ {
+ \DeclareNewTOC[
+ type = #1 ,
+ types = #1s ,
+ float ,
+ name = \chemmacros_translate:n {#1-name} ,
+ listname = {\exp_not:N \chemmacros_translate:n {#1-list}}
+ ]{#2}
+ }
+
+\chemmacros_define_float_method:nnn {newfloat}
+ { \chemmacros_if_package_loaded_p:n {newfloat} }
+ {
+ \DeclareFloatingEnvironment[{
+ fileext = #2 ,
+ listname = {\exp_not:N \chemmacros_translate:n {#1-list}} ,
+ name = #2
+ }]{#1}
+ }
+
+\ChemCompatibilityFrom{5.1}
+\chemmacros_define_float_method:nnn {floatrow}
+ { \chemmacros_if_package_loaded_p:n {floatrow} }
+ {
+ \DeclareNewFloatType{#1}{%
+ fileext = #2,
+ placement = htp,
+ name = \chemmacros_translate:n {#1-name}
+ }
+ \cs_new_protected:cpn {listof#1s}
+ { \listof {#1} {\chemmacros_translate:n {#1-list}} }
+ }
+\EndChemCompatibility
+
+\chemmacros_define_float_method:nnn {float}
+ { \chemmacros_if_package_loaded_p:n {float} }
+ {
+ \newfloat {#1} {htp} {#2}
+ \floatname {#1} {\chemmacros_translate:n {#1-name}}
+ \cs_new_protected:cpn {listof#1s}
+ { \listof {#1} {\chemmacros_translate:n {#1-list}} }
+ }
+
+% --------------------------------------------------------------------------
+% checks if one of the above defined methods is active. The first one found
+% will be used.
+\cs_new_protected:Npn \chemmacros_check_float_method:n #1
+ {
+ \prop_get:NnNT \l__chemmacros_float_methods_prop {#1}
+ \l__chemmacros_tmpa_tl
+ \bool_if:nT
+ { !\l__chemmacros_float_def_bool && \l__chemmacros_tmpa_tl }
+ {
+ \bool_set_true:N \l__chemmacros_float_def_bool
+ \tl_set:Nn \l__chemmacros_float_method_tl {#1}
+ \msg_info:nnn {chemmacros} {float-method} {#1}
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_check_float_methods:
+ {
+ \seq_map_function:NN
+ \l__chemmacros_float_methods_seq
+ \chemmacros_check_float_method:n
+ }
+
+\AtEndPreamble
+ {
+ % the check is there since v5.3a -- let's wait and see if we actually need
+ % a compatibility check here:
+ \chemmacros_if_package_loaded:nF {chemscheme}
+ {
+ \chemmacros_check_float_methods:
+ \chemmacros_define_float:nn {scheme} {los}
+ }
+ }
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityFrom{5.6}
+\ChemCleverefSupport {scheme}
+ { \chemmacros_translate:n {scheme} }
+ [ \chemmacros_translate:n {Scheme} ]
+ { \chemmacros_translate:n {schemes} }
+ [ \chemmacros_translate:n {Schemes} ]
+
+\ChemFancyrefSupport {sch}
+ { \chemmacros_translate:n {scheme} }
+ [ \chemmacros_translate:n {Scheme} ]
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+% #1: env name
+\cs_new_protected:Npn \chemmacros_define_float:nn #1#2
+ {
+ \bool_if:nT
+ { !\cs_if_exist_p:c {#1} && !\cs_if_exist_p:c {end#1} }
+ {
+ \bool_if:NTF \l__chemmacros_float_def_bool
+ {
+ \prop_get:NVN \l__chemmacros_float_definitions_prop
+ \l__chemmacros_float_method_tl
+ \l__chemmacros_tmpa_tl
+ \tl_use:N \l__chemmacros_tmpa_tl
+ \__chemmacros_define_float:nn {#1} {#2}
+ }
+ {
+ \newcounter {#1}
+ \cs_set:cpn {the#1} {\arabic{#1}}
+ \cs_new:cpn {fps@#1} {tbp}
+ \cs_new:cpn {ftype@#1} {8}
+ \cs_new:cpn {ext@#1} {#2}
+ \cs_new:cpx {fnum@#1} {
+ \exp_not:c {#1name}
+ \exp_not:N \nobreakspace
+ \exp_not:c {the#1}}
+ \cs_new:cpn {#1name} {\chemmacros_translate:n {#1-name}}
+ \cs_new:cpn {list#1name} {\chemmacros_translate:n {#1-list}}
+ \newenvironment {#1}
+ {\@float{#1}}
+ {\end@float}
+ \newenvironment {#1*}
+ {\@dblfloat{#1}}
+ {\end@dblfloat}
+ \bool_if:nTF
+ {
+ \chemmacros_if_class_loaded_p:n {book} ||
+ \chemmacros_if_class_loaded_p:n {report}
+ }
+ {
+ \cs_new_protected:cpn {listof#1s}
+ {
+ \chemmacros_tex_if:nnTF {@twocolumn} {}
+ { \@restonecoltrue\onecolumn }
+ { \@restonecolfalse }
+ \exp_args:NNx \chapter* {\exp_not:c {list#1name}}
+ \@mkboth
+ { \MakeUppercase \use:c {list#1name} }
+ { \MakeUppercase \use:c {list#1name} }
+ \@starttoc {#2}
+ \chemmacros_tex_if:nnT {@restonecol} {}
+ { \twocolumn }
+ }
+ }
+ {
+ \cs_new_protected:cpn {listof#1s}
+ {
+ \exp_args:NNx \section* {\exp_not:c {list#1name}}
+ \@mkboth
+ { \MakeUppercase \use:c {list#1name} }
+ { \MakeUppercase \use:c {list#1name} }
+ \@starttoc {#2}
+ }
+ }
+ \cs_new_eq:cN {l@#1} \l@figure
+ }
+ }
+ \cs_set:cpn {#1name} {\chemmacros_translate:n {#1-name}}
+ \cs_set:cpn {list#1name} {\chemmacros_translate:n {#1-list}}
+ }
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityTo{5.6}
+\DeclareTranslationFallback {scheme-name} {Scheme}
+\DeclareTranslation {English} {scheme-name} {Scheme}
+\DeclareTranslation {German} {scheme-name} {Schema}
+
+\DeclareTranslationFallback {scheme-list} {List~ of~ Schemes}
+\DeclareTranslation {English} {scheme-list} {List~ of~ Schemes}
+\DeclareTranslation {German} {scheme-list} {Verzeichnis~ der~ Schemata}
+\EndChemCompatibility
+
+\ChemCompatibilityFrom{5.6}
+\chemmacros_declare_translations:nn {scheme-name}
+ {
+ fallback = Scheme ,
+ English = Scheme ,
+ German = Schema
+ }
+
+\chemmacros_declare_translations:nn {scheme-list}
+ {
+ fallback = List~ of~ Schemes ,
+ English = List~ of~ Schemes ,
+ German = Verzeichnis~ der~ Schemata
+ }
+
+\chemmacros_declare_translations:nn {scheme}
+ {
+ fallback = scheme ,
+ English = scheme ,
+ German = Schema
+ }
+
+\chemmacros_declare_translations:nn {Scheme}
+ {
+ fallback = Scheme ,
+ English = Scheme ,
+ German = Schema
+ }
+
+\chemmacros_declare_translations:nn {schemes}
+ {
+ fallback = schemes ,
+ English = schemes ,
+ German = Schemata
+ }
+
+\chemmacros_declare_translations:nn {Schemes}
+ {
+ fallback = Schemes ,
+ English = Schemes ,
+ German = Schemata
+ }
+\EndChemCompatibility
+
+\tex_endinput:D
+% --------------------------------------------------------------------------
+2015/09/19 - make the module compatible with floatrow
+2015/10/23 - add info message to float method detection
+2016/01/23 - make the module compatible with chemscheme
+2016/04/25 - cleveref and fancyref support
+2016/12/28 - bug fix: typo in \chemmacros_tex_if:nnTF usage
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex
new file mode 100644
index 0000000000..30223fc583
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex
@@ -0,0 +1,514 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `spectroscopy'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{spectroscopy}{2015/12/31 environment for spectroscopic data}
+
+\chemmacros_load_modules:n {chemformula}
+\RequirePackage{siunitx}
+
+% spectroscopy
+\tl_new:N \g__chemmacros_nmr_isotope_tl
+\tl_new:N \l__chemmacros_nmr_isotope_default_tl
+\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 }
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( }
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) }
+\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl
+\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { }
+\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! }
+\tl_new:N \l__chemmacros_nmr_coupling_symbol_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J }
+\tl_new:N \g__chemmacros_nmr_element_coupled_tl
+\tl_new:N \g__chemmacros_nmr_element_tl
+\tl_new:N \l__chemmacros_nmr_element_default_tl
+\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H }
+\tl_new:N \l__chemmacros_nmr_format_tl
+\tl_new:N \l__chemmacros_nmr_delta_tl
+\tl_new:N \l__chemmacros_nmr_coupling_unit_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz }
+\tl_new:N \l__chemmacros_nmr_unit_tl
+\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz }
+\tl_new:N \l__chemmacros_nmr_list_setup_tl
+\tl_set:Nn \l__chemmacros_nmr_list_setup_tl
+ {
+ \topsep\z@skip \partopsep\z@skip
+ \itemsep\z@ \parsep\z@ \itemindent\z@
+ \leftmargin\z@
+ }
+\tl_new:N \l__chemmacros_nmr_position_tl
+\tl_new:N \l__chemmacros_nmr_element_method_connector_tl
+\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-}
+\tl_new:N \l__chemmacros_nmr_method_tl
+\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR}
+
+\bool_new:N \l__chemmacros_nmr_coupling_nuclei_sub_bool
+\bool_new:N \l__chemmacros_nmr_frequency_bool
+\bool_new:N \l__chemmacros_nmr_solvent_bool
+\bool_new:N \l__chemmacros_nmr_delimiters_bool
+\bool_new:N \l__chemmacros_nmr_comma_bool
+\bool_new:N \l__chemmacros_nmr_inner_bool
+\bool_new:N \l__chemmacros_nmr_position_side_bool
+\bool_new:N \l__chemmacros_nmr_parse_bool
+\bool_set_true:N \l__chemmacros_nmr_parse_bool
+\bool_new:N \l__chemmacros_nmr_list_bool
+\bool_new:N \l__chemmacros_nmr_use_equal_bool
+\bool_new:N \l__chemmacros_nmr_custom_command_active_bool
+\bool_new:N \l__chemmacros_nmr_custom_command_used_bool
+
+\skip_new:N \l__chemmacros_nmr_space_skip
+\skip_set:Nn \l__chemmacros_nmr_space_skip { .16667em }
+
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_isotope_tl {#1}
+ \tl_if_in:nnTF {#2} {[} % ]
+ { \__chemmacros_nmr_element:w #2 \q_stop }
+ {
+ \tl_gset:No \g__chemmacros_nmr_element_tl {#2}
+ \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn { VV }
+
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_isotope_tl {#1}
+ \tl_if_in:nnTF {#2} {[} % ]
+ { \__chemmacros_nmr_element:w #2 \q_stop }
+ {
+ \tl_gset:No \g__chemmacros_nmr_element_tl {#2}
+ \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_element:w #1[#2] \q_stop
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_element_tl {#1}
+ \tl_gset:Nn \g__chemmacros_nmr_element_coupled_tl {#2}
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_default_nucleus:w #1,#2 \q_stop
+ {
+ \tl_set:Nn \l__chemmacros_nmr_isotope_default_tl {#1}
+ \tl_set:Nn \l__chemmacros_nmr_element_default_tl {#2}
+ }
+
+\ChemCompatibilityTo{5.8}
+\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
+ {
+ \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
+ {
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
+ \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
+ }
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl {#2}
+ \chemmacros_chemformula:n { ^{#1} }
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl }
+ { \chemmacros_chemformula:V \g__chemmacros_nmr_element_coupled_tl }
+ \tl_use:N \l__chemmacros_nmr_element_method_connector_tl
+ \tl_use:N \l__chemmacros_nmr_method_tl
+ }
+\EndChemCompatibility
+\ChemCompatibilityFrom{5.8}
+\tl_new:N \l__chemmacros_nmr_base_format_tl
+
+\chemmacros_define_keys:nn {spectroscopy}
+ { nmr-base-format .tl_set:N = \l__chemmacros_nmr_base_format_tl }
+
+\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_base_format_tl
+ \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
+ {
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
+ \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
+ }
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl {#2}
+ \chemmacros_chemformula:n { ^{#1} }
+ \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
+ {
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl }
+ { \chemmacros_chemformula:V \g__chemmacros_nmr_element_coupled_tl }
+ }
+ \tl_use:N \l__chemmacros_nmr_element_method_connector_tl
+ \tl_use:N \l__chemmacros_nmr_method_tl
+ \group_end:
+ }
+\EndChemCompatibility
+
+\cs_generate_variant:Nn \__chemmacros_nmr_base:nn { VV }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency:n #1
+ {
+ \tl_if_in:nnTF {#1} {,}
+ { \__chemmacros_nmr_frequency_aux_i:w #1 \q_stop }
+ { \__chemmacros_nmr_frequency_aux_ii:n {#1} }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop
+ { \SI {#1} {#2} }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_ii:n #1
+ { \SI {#1} { \tl_use:N \l__chemmacros_nmr_unit_tl } }
+
+\cs_new_eq:NN \__chemmacros_nmr_number:n \use:n
+\cs_new_eq:NN \__chemmacros_nmr_position:n \use:n
+
+\chemmacros_define_keys:nn {spectroscopy}
+ {
+ unit .tl_set:N = \l__chemmacros_nmr_unit_tl ,
+ unit .default:n = \mega\hertz ,
+ nucleus .code:n =
+ { \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
+ nucleus .default:n = {1,H} ,
+ format .tl_set:N = \l__chemmacros_nmr_format_tl ,
+ method .tl_set:N = \l__chemmacros_nmr_method_tl ,
+ connector .tl_set:N = \l__chemmacros_nmr_element_method_connector_tl ,
+ pos-number .choice: ,
+ pos-number / sub .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl {_}
+ \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
+ pos-number / super .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl {^}
+ \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
+ pos-number / side .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl {-}
+ \bool_set_true:N \l__chemmacros_nmr_position_side_bool ,
+ coupling-unit .tl_set:N = \l__chemmacros_nmr_coupling_unit_tl ,
+ coupling-pos .choice: ,
+ coupling-pos / sub .code:n =
+ \bool_set_true:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
+ coupling-pos / side .code:n =
+ \bool_set_false:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
+ coupling-nuclei-pre .tl_set:N =
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl ,
+ coupling-nuclei-post .tl_set:N =
+ \l__chemmacros_nmr_coupling_nuclei_post_tl ,
+ coupling-bonds-pre .tl_set:N =
+ \l__chemmacros_nmr_coupling_bonds_pre_tl ,
+ coupling-bonds-post .tl_set:N =
+ \l__chemmacros_nmr_coupling_bonds_post_tl ,
+ coupling-symbol .tl_set:N =
+ \l__chemmacros_nmr_coupling_symbol_tl ,
+ atom-number-cs .code:n =
+ \cs_set_eq:NN \__chemmacros_nmr_number:n #1 ,
+ \chemmacros_if_compatibility:nnT {>=} {5.3}
+ { atom-number-space .skip_set:N = \l__chemmacros_nmr_space_skip , }
+ coupling-pos-cs .code:n =
+ \cs_set_eq:NN \__chemmacros_nmr_position:n #1 ,
+ parse .bool_set:N = \l__chemmacros_nmr_parse_bool ,
+ delta .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_delta_tl {\,#1} ,
+ list .bool_set:N = \l__chemmacros_nmr_list_bool ,
+ list .default:n = true ,
+ list-setup .tl_set:N = \l__chemmacros_nmr_list_setup_tl ,
+ use-equal .bool_set:N = \l__chemmacros_nmr_use_equal_bool ,
+ use-equal .default:n = true
+ }
+
+\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2
+ {
+ \cs_if_exist:NTF #1
+ {
+ \RenewDocumentCommand #1 {s}
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ {
+ \NewDocumentCommand #1 {s}
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ }
+
+\NewChemMacroset {NMR} {mm}
+ { \chemmacros_define_nmr:Nn #1 {#2} }
+
+\NewDocumentCommand \NMR { sG{}D(){}O{} }
+ {
+ \IfBooleanTF {#1}
+ { \chemmacros_nmr:nnnn {*} {#2} {#3} {#4} }
+ { \chemmacros_nmr:nnnn { } {#2} {#3} {#4} }
+ }
+
+\AtBeginDocument
+ {
+ % \NMR{<num>,<elem>}(<num>,<unit>)[<solvent>] ALL arguments are optional
+ % \NMR* same but without ": $\delta$" at end
+ \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: }
+ \group_begin:
+ \chemmacros_leave_vmode:
+ \bool_set_false:N \l__chemmacros_nmr_frequency_bool
+ \bool_set_false:N \l__chemmacros_nmr_solvent_bool
+ \tl_if_empty:nF {#3}
+ { \bool_set_true:N \l__chemmacros_nmr_frequency_bool }
+ \tl_if_empty:nF {#4}
+ { \bool_set_true:N \l__chemmacros_nmr_solvent_bool }
+ \bool_if:nT
+ {
+ \l__chemmacros_nmr_frequency_bool
+ ||
+ \l__chemmacros_nmr_solvent_bool
+ }
+ { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool }
+ \bool_if:nT
+ {
+ \l__chemmacros_nmr_frequency_bool
+ &&
+ \l__chemmacros_nmr_solvent_bool
+ }
+ { \bool_set_true:N \l__chemmacros_nmr_comma_bool }
+ \tl_if_empty:nTF {#2}
+ {
+ \__chemmacros_nmr_nucleus:VV
+ \l__chemmacros_nmr_isotope_default_tl
+ \l__chemmacros_nmr_element_default_tl
+ }
+ { \__chemmacros_nmr_nucleus:w #2 \q_stop }
+ \mode_if_math:TF
+ {
+ \text
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_format_tl
+ \__chemmacros_nmr_base:VV
+ \g__chemmacros_nmr_isotope_tl
+ \g__chemmacros_nmr_element_tl
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ~ ( }
+ \bool_if:NT \l__chemmacros_nmr_frequency_bool
+ { \__chemmacros_nmr_frequency:n {#3} }
+ \bool_if:NT \l__chemmacros_nmr_comma_bool
+ { , ~ }
+ \bool_if:NT \l__chemmacros_nmr_solvent_bool
+ { \chemmacros_chemformula:n {#4} }
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ) }
+ \tl_if_blank:nT {#1} {:~}
+ \group_end:
+ }
+ \tl_if_blank:nT {#1}
+ {
+ \delta
+ \text { \l__chemmacros_nmr_delta_tl }
+ \bool_if:NT \l__chemmacros_nmr_use_equal_bool {=}
+ }
+ }
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_format_tl
+ \__chemmacros_nmr_base:VV
+ \g__chemmacros_nmr_isotope_tl
+ \g__chemmacros_nmr_element_tl
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ {~(}
+ \bool_if:NT \l__chemmacros_nmr_frequency_bool
+ { \__chemmacros_nmr_frequency:n {#3} }
+ \bool_if:NT \l__chemmacros_nmr_comma_bool
+ {,~}
+ \bool_if:NT \l__chemmacros_nmr_solvent_bool
+ {
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nn { } {#4} }
+ {#4}
+ }
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ {)}
+ \tl_if_blank:nT {#1} {:}
+ \group_end:
+ \tl_if_blank:nT {#1}
+ {
+ \tl_use:N \c_space_tl
+ \c_math_toggle_token
+ \delta
+ \c_math_toggle_token
+ \l__chemmacros_nmr_delta_tl
+ \bool_if:NT \l__chemmacros_nmr_use_equal_bool {~=}
+ }
+ }
+ \group_end:
+ }
+ }
+
+\NewDocumentCommand \chemmacros_data:w { smo }
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool { \item }
+ {
+ \tl_use:N \l__chemmacros_nmr_format_tl #2
+ \IfNoValueF {#3} { ~ ( #3 ) }
+ \IfBooleanT {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } }
+ }
+ \IfBooleanF {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } }
+ }
+
+\cs_new_protected:Npn \chemmacros_val:n #1
+ {
+ \tl_if_in:nnTF {#1} {--}
+ { \chemmacros_val_aux:w #1 \q_nil }
+ { \num {#1} }
+ }
+
+\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil
+ { \numrange {#1} {#2} }
+
+\NewDocumentEnvironment {experimental} {o}
+ {
+ \group_begin:
+ \IfNoValueF {#1} { \chemmacros_set_keys:nn {spectroscopy} {#1} }
+ \bool_set_true:N \l__chemmacros_nmr_inner_bool
+ \cs_set_eq:NN \# \chemmacros_nmr_number:n
+ \cs_set_eq:NN \pos \chemmacros_nmr_position:n
+ \cs_set_eq:NN \J \chemmacros_nmr_coupling:w
+ \cs_set_eq:NN \data \chemmacros_data:w
+ \cs_set_eq:NN \val \chemmacros_val:n
+ \bool_if:NT \l__chemmacros_nmr_list_bool
+ { \list {} { \l__chemmacros_nmr_list_setup_tl } }
+ }
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool
+ { \endlist }
+ \group_end:
+ \chemmacros_ignore_spaces:
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_number:n #1
+ {
+ \__chemmacros_nmr_number:n {#1}
+ \skip_horizontal:N \l__chemmacros_nmr_space_skip
+ \chemmacros_chemformula:V \g__chemmacros_nmr_element_tl
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_position:n #1
+ {
+ \chemmacros_chemformula:x
+ {
+ \exp_not:V \g__chemmacros_nmr_element_tl
+ \bool_if:NF \l__chemmacros_nmr_position_side_bool
+ {
+ \exp_not:V \l__chemmacros_nmr_position_tl
+ \exp_not:n { {#1} }
+ }
+ }
+ \bool_if:NT \l__chemmacros_nmr_position_side_bool
+ {
+ \tl_use:N \l__chemmacros_nmr_position_tl
+ \__chemmacros_nmr_position:n {#1}
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_coupling:w
+ {
+ \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl
+ \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl
+ \peek_meaning:NTF (
+ { \__chemmacros_nmr_coupling:w }
+ { \__chemmacros_nmr_coupling_aux_i:w }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2)
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl
+ {
+ \l__chemmacros_nmr_coupling_bonds_pre_tl
+ #1
+ \l__chemmacros_nmr_coupling_bonds_post_tl
+ }
+ \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
+ {
+ \c_math_subscript_token
+ {
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl
+ \chemmacros_chemformula:n {#2}
+ \l__chemmacros_nmr_coupling_nuclei_post_tl
+ }
+ }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
+ {
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl
+ \chemmacros_chemformula:n {#2}
+ \l__chemmacros_nmr_coupling_nuclei_post_tl
+ }
+ }
+ \__chemmacros_nmr_coupling_aux_i:w
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w
+ {
+ \peek_meaning:NTF [
+ { \__chemmacros_nmr_coupling_aux_ii:w }
+ { \__chemmacros_nmr_coupling_aux_iii:n }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2
+ {
+ \group_begin:
+ \sisetup
+ {
+ list-final-separator={,~},
+ list-pair-separator={,~},
+ list-units=single
+ }
+ \c_math_toggle_token
+ ^{ \l__chemmacros_nmr_coupling_bonds_tl }
+ \l__chemmacros_nmr_coupling_symbol_tl
+ \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist {#2} {#1}
+ \c_math_toggle_token
+ \group_end:
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1
+ {
+ \group_begin:
+ \sisetup
+ {
+ list-final-separator={,~},
+ list-pair-separator={,~},
+ list-units=single
+ }
+ \c_math_toggle_token
+ ^{ \l__chemmacros_nmr_coupling_bonds_tl }
+ \l__chemmacros_nmr_coupling_symbol_tl
+ \l__chemmacros_nmr_coupling_nuclei_tl
+ = \exp_args:Nno \SIlist {#1} { \l__chemmacros_nmr_coupling_unit_tl }
+ \c_math_toggle_token
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+2015/12/31 - new option `atom-number-space'
+2017/01/27 - new option `nmr-base-format'
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.symbols.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.symbols.code.tex
new file mode 100644
index 0000000000..dfbc812d6f
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.symbols.code.tex
@@ -0,0 +1,89 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `symbols'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{symbols}{2015/06/09 symbols}
+
+\RequirePackage{amstext}
+
+% ---------------------------------------------------------------------------
+% transition state symbol
+\cs_new_protected:Npn \__chemmacros_transition_state:
+ {
+ \text
+ {
+ \skip_horizontal:n { .1ex }
+ \hbox_overlap_right:n
+ { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
+ \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
+ \rule [ .85ex ] { 1.3ex } { .05ex }
+ \skip_horizontal:n { .1ex }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_transition_state:
+ {
+ \ensuremath
+ {
+ \mathchoice
+ { \displaystyle }
+ { \textstyle }
+ { \scriptstyle }
+ { \scriptscriptstyle }
+ \__chemmacros_transition_state:
+ }
+ }
+
+% \DeclareDocumentCommand?
+\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state:
+
+% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
+% the `chemstyle' provides it with \providecommand so it doesn't matter which
+% package defines it first
+\ProvideDocumentCommand \standardstate {}
+ { { \ensuremath { \chemmacros_standardstate: } } }
+
+\cs_new_protected:Npn \chemmacros_standardstate:
+ { \mathpalette \chemmacros_standardstate_aux: \circ }
+
+\cs_new_protected:Npn \chemmacros_standardstate_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token #1- \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ \tex_hfil:D
+ \c_math_toggle_token #1#2 \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ }
+ }
+
+\cs_new_protected:Npn \changestate { \ensuremath { \mathop{} \! \chemDelta } }
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.thermodynamics.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.thermodynamics.code.tex
new file mode 100644
index 0000000000..cf49fd0695
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.thermodynamics.code.tex
@@ -0,0 +1,147 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `thermodynamics'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{thermodynamics}{2015/06/09 thermodynamics}
+
+\RequirePackage {siunitx}
+
+\tl_new:N \l__chemmacros_state_pre_tl
+\tl_new:N \l__chemmacros_state_post_tl
+\tl_new:N \l__chemmacros_state_sp_left_tl
+\tl_new:N \l__chemmacros_state_sb_left_tl
+\tl_new:N \l__chemmacros_state_sp_right_tl
+\tl_new:N \l__chemmacros_state_sb_right_tl
+\tl_new:N \l__chemmacros_state_sb_pos_tl
+\tl_new:N \l__chemmacros_state_symbol_tl
+\tl_new:N \l__chemmacros_state_unit_tl
+
+\tl_set:Nn \l__chemmacros_state_pre_tl { \changestate }
+\tl_set:Nn \l__chemmacros_state_sp_right_tl { \standardstate }
+\tl_set:Nn \l__chemmacros_state_sb_pos_tl {left}
+
+\chemmacros_define_keys:nn {thermodynamics}
+ {
+ pre .tl_set:N = \l__chemmacros_state_pre_tl ,
+ post .tl_set:N = \l__chemmacros_state_post_tl ,
+ superscript-left .tl_set:N = \l__chemmacros_state_sp_left_tl ,
+ superscript-right .tl_set:N = \l__chemmacros_state_sp_right_tl ,
+ superscript .meta:n = { superscript-right = #1 } ,
+ subscript-left .tl_set:N = \l__chemmacros_state_sb_left_tl ,
+ subscript-right .tl_set:N = \l__chemmacros_state_sb_right_tl ,
+ subscript .meta:n = { subscript-left = #1 } ,
+ unit .tl_set:N = \l__chemmacros_state_unit_tl ,
+ unit .groups:n = {variables}
+ }
+
+\cs_new_protected:Npn \chemmacros_state:nn #1#2
+ {
+ % pre (\Delta)
+ % post
+ % superscript-left
+ % superscript-right (\standardstate)
+ % subscript-left
+ % subscript-right
+ \group_begin:
+ \chemmacros_set_keys:nn {thermodynamics} {#1}
+ \ensuremath
+ {
+ \chemmacros_text:V \l__chemmacros_state_pre_tl
+ \c_math_superscript_token
+ { \chemmacros_text:V \l__chemmacros_state_sp_left_tl }
+ \c_math_subscript_token
+ { \chemmacros_text:V \l__chemmacros_state_sb_left_tl }
+ #2
+ \c_math_superscript_token
+ { \chemmacros_text:V \l__chemmacros_state_sp_right_tl }
+ \c_math_subscript_token
+ { \chemmacros_text:V \l__chemmacros_state_sb_right_tl }
+ \chemmacros_text:V \l__chemmacros_state_post_tl
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_state:nn { nV }
+
+\DeclareDocumentCommand \state { O{}m }
+ { \chemmacros_state:nn {#1} {#2} }
+
+\cs_new_protected:Npn \chemmacros_declare_state:Nn #1#2
+ {
+ \chemmacros_define_keys:xn
+ {thermodynamics/\chemmacros_remove_backslash:N #1}
+ {
+ pre .meta:nn = {chemmacros/thermodynamics} { pre = ##1 } ,
+ post .meta:nn = {chemmacros/thermodynamics} { post = ##1 } ,
+ superscript-left .meta:nn = {chemmacros/thermodynamics} { superscript-left = ##1 } ,
+ superscript-right .meta:nn = {chemmacros/thermodynamics} { superscript-right = ##1 } ,
+ superscript .meta:n = { superscript-right = ##1 } ,
+ subscript-left .meta:nn = {chemmacros/thermodynamics} { subscript-left = ##1 } ,
+ subscript-right .meta:nn = {chemmacros/thermodynamics} { subscript-right = ##1 } ,
+ subscript .meta:n = { subscript-left = ##1 } ,
+ subscript-pos .choices:nn =
+ { left , right }
+ { \tl_set_eq:NN \l__chemmacros_state_sb_pos_tl \l_keys_choice_tl } ,
+ symbol .tl_set:N = \l__chemmacros_state_symbol_tl ,
+ unit .tl_set:N = \l__chemmacros_state_unit_tl
+ }
+ \DeclareDocumentCommand #1 { sO{}D(){}m }
+ {
+ \group_begin:
+ \chemmacros_set_keys:xn
+ {thermodynamics/\chemmacros_remove_backslash:N #1}
+ {#2}
+ \tl_if_blank:nF {##3}
+ {
+ \chemmacros_set_keys:nx {thermodynamics}
+ { subscript-\l__chemmacros_state_sb_pos_tl = \exp_not:n {##3} }
+ }
+ \ensuremath
+ {
+ \chemmacros_state:nV {##2} \l__chemmacros_state_symbol_tl
+ \chemmacros_set_keys_groups:nnn {thermodynamics} {variables} {##2}
+ \IfBooleanF {##1} { = \SI {##4} { \l__chemmacros_state_unit_tl } }
+ }
+ \group_end:
+ }
+ }
+
+\NewChemMacroset {State} {mm}
+ { \chemmacros_declare_state:Nn #1 {#2} }
+
+% --------------------------------------------------------------------------
+% predefined:
+\NewChemState \enthalpy { symbol = H , unit = \kilo\joule\per\mole }
+\NewChemState \entropy { symbol = S , unit = \joule\per\kelvin\per\mole , pre = }
+\NewChemState \gibbs { symbol = G , unit = \kilo\joule\per\mole }
+
+\ChemCompatibilityTo{5.3}
+ \DeclareChemDeprecated \State \state
+ \DeclareChemDeprecated \Enthalpy \enthalpy
+ \DeclareChemDeprecated \Entropy \entropy
+ \DeclareChemDeprecated \Gibbs \gibbs
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.tikz.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.tikz.code.tex
new file mode 100644
index 0000000000..2e8dfd243c
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.tikz.code.tex
@@ -0,0 +1,187 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `tikz'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule*{tikz}{2015/10/26 upright greek symbols}
+
+\RequirePackage{tikz}
+\usetikzlibrary{calc,decorations.pathmorphing}
+
+\ExplSyntaxOn
+
+\tl_const:Nx \c_chemmacros_other_colon_tl { \token_to_str:N : }
+
+% --------------------------------------------------------------------------
+% TikZ drawings - helper macros
+\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2
+ { \tikzpicture[{#1}] #2 \endtikzpicture }
+\cs_new_protected:Npn \chemmacros_tikz:nn #1#2 { \tikz[{#1}] {#2} }
+\cs_new_protected:Npn \chemmacros_tikz_draw:n #1 { \draw[{#1}] }
+\cs_new_protected:Npn \chemmacros_tikz_node:n #1 { \node[{#1}] }
+\cs_new_protected:Npn \chemmacros_tikz_shade:n #1 { \shade[{#1}] }
+\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1 { \shadedraw[{#1}] }
+\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 { node[{#1}] }
+
+\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { xn }
+\cs_generate_variant:Nn \chemmacros_tikz_draw:n { x }
+\cs_generate_variant:Nn \chemmacros_tikz_node:n { x }
+\cs_generate_variant:Nn \chemmacros_tikz_shade:n { x }
+\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { x }
+\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { x }
+
+% --------------------------------------------------------------------------
+% arrow tips for electron movement
+\dim_new:N \l__chemmacros_el_length_dim
+
+% full tip for pairs
+\pgfarrowsdeclare { el } { el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { .3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto
+ { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { -.3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip on the left
+\pgfarrowsdeclare { left~el } { left~el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { .3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip in the right
+\pgfarrowsdeclare { right~el } { right~el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { -.3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+% --------------------------------------------------------------------------
+% http://tex.stackexchange.com/a/25689/
+\ChemCompatibilityFrom{5.3}
+\pgfdeclaredecoration{wave}{initial}{
+ \state{initial}[
+ width = +0pt ,
+ next~ state = sine,
+ persistent~ precomputation = {
+ \pgfmathsetmacro\matchinglength{
+ \pgfdecoratedinputsegmentlength /
+ int(\pgfdecoratedinputsegmentlength/\pgfdecorationsegmentlength)
+ }
+ \setlength{\pgfdecorationsegmentlength}{\matchinglength pt}
+ }
+ ]{}
+ \state{sine}[width=\pgfdecorationsegmentlength]{
+ \pgfpathsine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {0.5\pgfdecorationsegmentamplitude}
+ }
+ \pgfpathcosine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {-0.5\pgfdecorationsegmentamplitude}
+ }
+ \pgfpathsine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {-0.5\pgfdecorationsegmentamplitude}
+ }
+ \pgfpathcosine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {0.5\pgfdecorationsegmentamplitude}
+ }
+ }
+ \state{final}{}
+}
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/10/26 - add decoration `wave' (complete sines)
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.units.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.units.code.tex
new file mode 100644
index 0000000000..ce7142e3dd
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.units.code.tex
@@ -0,0 +1,56 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `units'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{units}{2015/09/28 chemical units}
+
+\RequirePackage{siunitx}
+
+% --------------------------------------------------------------------------
+\DeclareSIUnit {\atm } {atm}
+\DeclareSIUnit {\atmosphere} {atm}
+\DeclareSIUnit {\calory } {cal}
+\DeclareSIUnit {\cal } {cal}
+\DeclareSIUnit {\moLar } {\mole\per\liter}
+\DeclareSIUnit {\MolMass } {\gram\per\mole}
+\DeclareSIUnit {\normal } {\textsc{n}}
+\DeclareSIUnit {\torr } {torr}
+
+\AtEndPreamble
+ {
+ \chemmacros_if_package_loaded:nF {chemstyle}
+ {
+ \DeclareSIUnit {\cmc } {\cubic\centi\metre}
+ \DeclareSIUnit {\molar} {\mole\per\cubic\deci\metre}
+ \DeclareSIUnit {\Molar} {\textsc{m}}
+ }
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+2015/09/28 - change \AtBeginDocument into \AtEndPreamble
+
diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.xfrac.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.xfrac.code.tex
new file mode 100644
index 0000000000..6ad2fd7771
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.module.xfrac.code.tex
@@ -0,0 +1,137 @@
+% --------------------------------------------------------------------------
+%
+% the CHEMMACROS package -- module: `xfrac'
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\ChemModule{xfrac}{2015/07/22 use xfrac package with chemmacros}
+
+\RequirePackage{xfrac}
+
+% --------------------------------------------------------------------------
+
+% #1: type
+% #2: numerator
+% #3: denominator
+\cs_new_protected:Npn \chemmacros_frac:nnn #1#2#3
+ {
+ \IfInstanceExistTF {xfrac} {chemmacros-frac-\f@family-#1}
+ { \sfrac [chemmacros-frac-\f@family-#1] {#2} {#3} }
+ { \sfrac [chemmacros-frac-default-#1]{#2} {#3} }
+ }
+
+\NewDocumentCommand \chemfrac {O{text}mm}
+ { \chemmacros_frac:nnn {#1} {#2} {#3} }
+
+% --------------------------------------------------------------------------
+
+% default:
+\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text}
+ {
+ numerator-top-sep = -.1ex ,
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = cmr
+ }
+
+\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text}
+ {
+ numerator-top-sep = 0ex ,
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = cmr
+ }
+
+% computer modern (same as default):
+\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text}
+ {
+ numerator-top-sep = -.1ex ,
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = cmr
+ }
+
+\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text}
+ {
+ numerator-top-sep = 0ex ,
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = cmr
+ }
+
+% Linux Libertine T lining:
+\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-text} {text}
+ {
+ numerator-top-sep = 0ex ,
+ slash-left-kern = 0em ,
+ slash-right-kern = .05em ,
+ slash-symbol-font = LinuxLibertineT-TLF
+ }
+
+\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-superscript} {text}
+ {
+ scale-factor = 1.2 ,
+ denominator-bot-sep = -.1ex ,
+ numerator-top-sep = -.1ex ,
+ slash-left-kern = .1em ,
+ slash-right-kern = .1em ,
+ slash-symbol-font = LinuxLibertineT-TLF
+ }
+
+% Linux Libertine T oldstyle:
+\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-text} {text}
+ {
+ denominator-bot-sep = .1ex ,
+ numerator-top-sep = -.2ex ,
+ slash-left-kern = 0em ,
+ slash-right-kern = 0em ,
+ slash-symbol-font = LinuxLibertineT-TOsF
+ }
+
+\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-superscript} {text}
+ {
+ scale-factor = 1.2 ,
+ denominator-bot-sep = -.1ex ,
+ numerator-top-sep = -.2ex ,
+ slash-left-kern = 0em ,
+ slash-right-kern = .1em ,
+ slash-symbol-font = LinuxLibertineT-TOsF
+ }
+
+% lmodern:
+\DeclareInstance {xfrac} {chemmacros-frac-lmr-superscript} {text}
+ {
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = lmr
+ }
+
+\DeclareInstance {xfrac} {chemmacros-frac-lmr-text} {text}
+ {
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = lmr
+ }
+
+% --------------------------------------------------------------------------
diff --git a/macros/latex/contrib/chemmacros/chemmacros.sty b/macros/latex/contrib/chemmacros/chemmacros.sty
new file mode 100644
index 0000000000..fb25545aad
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros.sty
@@ -0,0 +1,272 @@
+% --------------------------------------------------------------------------
+% the CHEMMACROS package
+%
+% comprehensive support for typesetting chemistry documents
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\RequirePackage{expl3,xparse,l3keys2e}
+\ExplSyntaxOn
+
+% --------------------------------------------------------------------------
+% package information:
+\tl_const:Nn \c_chemmacros_date_tl {2017/08/28}
+\tl_const:Nn \c_chemmacros_version_major_number_tl {5}
+\tl_const:Nn \c_chemmacros_version_minor_number_tl {8}
+\tl_const:Nn \c_chemmacros_version_subrelease_tl {b}
+\tl_const:Nx \c_chemmacros_version_number_tl
+ {
+ \c_chemmacros_version_major_number_tl .
+ \c_chemmacros_version_minor_number_tl
+ }
+\tl_const:Nx \c_chemmacros_version_tl
+ {
+ \c_chemmacros_version_number_tl
+ \c_chemmacros_version_subrelease_tl
+ }
+\tl_const:Nn \c_chemmacros_info_tl
+ {comprehensive~ support~ for~ typesetting~ chemistry~ documents}
+
+\ProvidesExplPackage
+ {chemmacros}
+ {\c_chemmacros_date_tl}
+ {\c_chemmacros_version_tl}
+ {\c_chemmacros_info_tl \c_space_tl (CN)}
+
+% --------------------------------------------------------------------------
+% set compatibility
+\tl_new:N \l__chemmacros_compatibility_version_tl
+\tl_set_eq:NN \l__chemmacros_compatibility_version_tl \c_chemmacros_version_tl
+
+\keys_define:nn {chemmacros/compatibility}
+ {
+ compatibility .code:n =
+ \str_case:nnTF {#1}
+ {
+ {newest} {}
+ {latest} {}
+ }
+ {
+ \tl_set_eq:NN
+ \l__chemmacros_compatibility_version_tl
+ \c_chemmacros_version_tl
+ }
+ { \tl_set:Nn \l__chemmacros_compatibility_version_tl {#1} } ,
+ unknown .code:n =
+ \PassOptionsToPackage{\CurrentOption}{chemmacros4}
+ \PassOptionsToPackage{\CurrentOption}{chemmacros5}
+ }
+
+\ProcessKeysPackageOptions {chemmacros/compatibility}
+
+% --------------------------------------------------------------------------
+% compare version numbers
+% #1: version
+% #2: relation
+% #3: version
+% #4: true
+% #5: false
+\prg_new_conditional:Npnn \chemmacros_if_version:nnn #1#2#3 {p,T,F,TF}
+ {
+ \fp_compare:nTF
+ {
+ (
+ \chemmacros_get_major_version:n {#1} * 1e6 +
+ \chemmacros_get_minor_version:n {#1} * 1e3 +
+ 0 \chemmacros_get_subrelease:n {#1}
+ )
+ #2
+ (
+ \chemmacros_get_major_version:n {#3} * 1e6 +
+ \chemmacros_get_minor_version:n {#3} * 1e3 +
+ 0 \chemmacros_get_subrelease:n {#3}
+ )
+ }
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+\cs_generate_variant:Nn \chemmacros_if_version:nnnTF {fnf}
+
+\cs_new:Npn \__chemmacros_get_minor_version:w #1.#2.#3 \q_stop
+ {
+ \tl_if_blank:nTF {#2} {0} {
+ \tl_map_function:nN {#2} \__chemmacros_get_minor_number:n
+ }
+ }
+
+\cs_new:Npn \chemmacros_get_minor_version:n #1
+ { \__chemmacros_get_minor_version:w #1.. \q_stop }
+
+\cs_new:Npn \__chemmacros_get_minor_number:n #1
+ {
+ \str_case:nn {#1}
+ {
+ {0} {0}
+ {1} {1}
+ {2} {2}
+ {3} {3}
+ {4} {4}
+ {5} {5}
+ {6} {6}
+ {7} {7}
+ {8} {8}
+ {9} {9}
+ }
+ }
+
+\cs_new:Npn \__chemmacros_get_major_version:w #1.#2.#3 \q_stop
+ { \tl_if_blank:nTF {#1} {0} {#1} }
+
+\cs_new:Npn \chemmacros_get_major_version:n #1
+ { \__chemmacros_get_major_version:w #1.. \q_stop }
+
+\cs_new:Npn \__chemmacros_get_subrelease:w #1.#2.#3 \q_stop
+ {
+ \tl_if_blank:nTF {#2} {0} {
+ \tl_map_function:nN {#2} \__chemmacros_get_subrelease_number:n
+ }
+ }
+
+\cs_new:Npn \chemmacros_get_subrelease:n #1
+ { \__chemmacros_get_subrelease:w #1.. \q_stop }
+
+\cs_new:Npn \__chemmacros_get_subrelease_number:n #1
+ {
+ \str_case:nnF {#1}
+ {
+ {0} {}
+ {1} {}
+ {2} {}
+ {3} {}
+ {4} {}
+ {5} {}
+ {6} {}
+ {7} {}
+ {8} {}
+ {9} {}
+ }
+ { \int_from_alph:n {#1} }
+ }
+
+% check compatibility
+% #1: relation
+% #2: number
+% #3: true
+% #4: false
+\prg_new_conditional:Npnn \chemmacros_if_compatibility:nn #1#2 {p,T,F,TF}
+ {
+ \chemmacros_if_version:fnfTF
+ { \l__chemmacros_compatibility_version_tl }
+ {#1}
+ {#2}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+\cs_generate_variant:Nn \chemmacros_if_compatibility:nnT {nV}
+
+% user checks:
+\NewExpandableDocumentCommand \IfChemCompatibilityTF {mm+m+m}
+ { \chemmacros_if_compatibility:nnTF {#1} {#2} {#3} {#4} }
+
+\NewExpandableDocumentCommand \IfChemCompatibilityT {mm+m}
+ { \chemmacros_if_compatibility:nnT {#1} {#2} {#3} }
+
+\NewExpandableDocumentCommand \IfChemCompatibilityF {mm+m}
+ { \chemmacros_if_compatibility:nnF {#1} {#2} {#3} }
+
+% --------------------------------------------------------------------------
+% compatibility coding:
+\cs_new_protected:Npn \ChemCompatibility #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatibility:nnT {=} {#1} {#2} }
+
+\cs_new_protected:Npn \ChemCompatibilityFrom #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatibility:nnT {>=} {#1} {#2} }
+
+\cs_new_protected:Npn \ChemCompatibilityTo #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatibility:nnT {<} {#1} {#2} }
+
+\cs_new_protected:Npn \ChemCompatibilityBetween #1#2#3 \EndChemCompatibility
+ {
+ \bool_if:nT
+ {
+ \chemmacros_if_compatibility_p:nn {>=} {#1} &&
+ \chemmacros_if_compatibility_p:nn {<} {#2}
+ }
+ {#3}
+ }
+
+% --------------------------------------------------------------------------
+% messages:
+\msg_new:nnn {chemmacros} {too-low-compatibility}
+ {
+ Compatibility~ for~ versions~ below~ v4.7~ is~ not~ supported!~ You~
+ requested~ version~ v #1.~ Loading~ v4.7~ instead.
+ }
+
+\msg_new:nnn {chemmacros} {too-high-compatibility}
+ {
+ You~ requested~ compatibility~ mode~ v #1~ while~ the~ current~ version~
+ of~ chemmacros~ is~ v \c_chemmacros_version_tl .~ Falling~ back~
+ to~ v \c_chemmacros_version_number_tl !
+ }
+
+\msg_new:nnn {chemmacros} {low-compatibility}
+ {
+ You~ requested~ compatibility~ mode~ v #1~ while~ the~ current~ version~
+ of~ chemmacros~ is~ v \c_chemmacros_version_tl .~ Not~ all~ features~
+ or~ fixes~ will~ be~ available!
+ }
+
+% --------------------------------------------------------------------------
+% let's see that the max number is the newest (=current) version
+\chemmacros_if_compatibility:nnT {>} { \c_chemmacros_version_tl }
+ {
+ \tl_set_eq:NN
+ \l__chemmacros_compatibility_version_tl
+ \c_chemmacros_version_tl
+ }
+
+% --------------------------------------------------------------------------
+% compatibility too low:
+\chemmacros_if_compatibility:nnT {<} {4.7}
+ {
+ \msg_warning:nnx {chemmacros} {too-low-compatibility}
+ { \l__chemmacros_compatibility_version_tl }
+ }
+
+% not the newest version:
+\chemmacros_if_compatibility:nnT {<} { \c_chemmacros_version_tl }
+ {
+ \msg_warning:nnx {chemmacros} {low-compatibility}
+ { \l__chemmacros_compatibility_version_tl }
+ }
+
+% --------------------------------------------------------------------------
+\chemmacros_if_compatibility:nnTF {<} {5.0}
+ { \RequirePackage{chemmacros4} }
+ { \RequirePackage{chemmacros5} }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
diff --git a/macros/latex/contrib/chemmacros/chemmacros4.sty b/macros/latex/contrib/chemmacros/chemmacros4.sty
new file mode 100644
index 0000000000..c47106a14b
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros4.sty
@@ -0,0 +1,4100 @@
+% --------------------------------------------------------------------------
+% the CHEMMACROS package
+%
+% comprehensive support for typesetting chemistry documents
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\RequirePackage{ expl3 , xparse , l3keys2e }
+\def\chemmacros@version{4.7a}
+\def\chemmacros@date{2015/08/16}
+
+\ExplSyntaxOn
+\ProvidesExplPackage
+ {chemmacros4}
+ {\chemmacros@date}
+ {\chemmacros@version}
+ {\c_chemmacros_info_tl \c_space_tl (CN)}
+
+% --------------------------------------------------------------------------
+% variants of kernel commands:
+\cs_generate_variant:Nn \prop_if_in:NnTF { NV , Nx }
+\cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx }
+\cs_generate_variant:Nn \prop_get:NnNTF { NV }
+\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV }
+\cs_generate_variant:Nn \tl_if_eq:nnTF { V }
+\cs_generate_variant:Nn \tl_const:cn { cV }
+
+% --------------------------------------------------------------------------
+% load required packages
+% the technical ones:
+\RequirePackage { environ , scrlfile , etoolbox , translations }
+% related to other topics like mathematics or graphics:
+\RequirePackage { xfrac , siunitx , tikz, mathtools , bm }
+% other packages of this bundle -- ghsystem is not loaded here but at the end
+% of the preamble depending on a package option:
+\RequirePackage { chemformula , chemgreek }
+% TikZ libraries (the don't like expl3 syntax):
+\ExplSyntaxOff
+\usetikzlibrary{calc,arrows}
+\ExplSyntaxOn
+
+% --------------------------------------------------------------------------
+% boolean variables for the package options
+\bool_new:N \l__chemmacros_xspace_bool
+\bool_set_true:N \l__chemmacros_xspace_bool
+
+\bool_new:N \l__chemmacros_circled_bool
+\bool_set_true:N \l__chemmacros_circled_bool
+\bool_new:N \l__chemmacros_circled_formal_bool
+\bool_set_true:N \l__chemmacros_circled_formal_bool
+\bool_new:N \l__chemmacros_circled_chem_bool
+\bool_set_true:N \l__chemmacros_circled_chem_bool
+
+\bool_new:N \l__chemmacros_EZ_cool_bool
+\bool_new:N \l__chemmacros_Nu_mathspec_bool
+\bool_new:N \l__chemmacros_chemstyle_bool
+\bool_new:N \l__chemmacros_hyperref_bool
+\bool_new:N \l__chemmacros_varioref_bool
+\bool_new:N \l__chemmacros_chemfig_bool
+\bool_new:N \l__chemmacros_ghsystem_bool
+% \bool_set_true:N \l__chemmacros_ghsystem_bool
+
+\bool_new:N \l__chemmacros_iupac_restricted_bool
+\bool_new:N \l__chemmacros_iupac_strict_bool
+\bool_new:N \l__chemmacros_in_document_bool
+
+\AtBeginDocument
+ {
+ \bool_set_true:N \l__chemmacros_in_document_bool
+ \@ifpackageloaded { chemstyle }
+ { \bool_set_true:N \l__chemmacros_chemstyle_bool }
+ { \bool_set_false:N \l__chemmacros_chemstyle_bool }
+ \@ifpackageloaded { varioref }
+ { \bool_set_true:N \l__chemmacros_varioref_bool }
+ { \bool_set_false:N \l__chemmacros_varioref_bool }
+ \@ifpackageloaded { hyperref }
+ { \bool_set_true:N \l__chemmacros_hyperref_bool }
+ { \bool_set_false:N \l__chemmacros_hyperref_bool }
+ \@ifpackageloaded { chemfig }
+ { \bool_set_true:N \l__chemmacros_chemfig_bool }
+ { \bool_set_false:N \l__chemmacros_chemfig_bool }
+ }
+
+% --------------------------------------------------------------------------
+% warning / error messages
+\msg_new:nnnn { chemmacros } { language-not-defined }
+ { The~ language~ `#1'~ is~ not~ defined~ by~ chemmacros. }
+ {
+ You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~
+ `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~
+ Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language.
+ }
+
+\msg_new:nnnn { chemmacros } { already-defined }
+ { The~ command~ #1~ is~ already~ defined. }
+ {
+ The~ command~ #1~ has~ already~ been~ otherwise.~ chemmacros~ also~ tries~
+ to~ define~ it~ and~ fails.~
+ }
+
+\msg_new:nnnn { chemmacros } { not-defined }
+ { The~ command~ #1~ is~ not~ defined,~ yet. }
+ {
+ The~ command~ #1~ is~ not~ defined,~ yet.~ chemmacros~ tries~ to~
+ redefine~ it~ and~ fails.~
+ }
+
+\msg_new:nnnn { chemmacros } { option-deprecated }
+ { The~ option~ `#1'~ is~ deprecated.~ I~ will~ ignore~ it. }
+ {
+ The~ package~ option~ `#1'~ is~ deprecated~ and~ not~ used~ by~
+ chemmacros~ any~ more.~ It~ will~ therefore~ simply~ be~ ignored.
+ }
+
+\msg_new:nnnn { chemmacros } { command-deprecated }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+
+\msg_new:nnnn { chemmacros } { command-dropped }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~
+ sorry.
+ }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~
+ sorry.
+ }
+
+\msg_new:nnnn { chemmacros } { new-particle }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ particle~ with~ \token_to_str:N
+ \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-particle }
+ { The~ particle~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ particle~ \token_to_str:N #1 ,~ but~ it~
+ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-latin }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ latin~ phrase~ with~\token_to_str:N
+ \NewChemLatin ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-latin }
+ { The~ latin~ phrase \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ latin~ phrase~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-nmr }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ NMR~ command~ with~\token_to_str:N
+ \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-nmr }
+ { The~ NMR~ command~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ NMR~ command~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-phase }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ phase~ with~ \token_to_str:N
+ \NewChemPhase ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-phase }
+ { The~ phase~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ phase~ \token_to_str:N #1 ,~ but~ it~
+ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-iupac }
+ {
+ The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~
+ \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~
+ \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~
+ or~ use~ \token_to_str:N \RenewChemIUPAC .
+ }
+
+\msg_new:nnnn { chemmacros } { renew-iupac }
+ {
+ The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ not~
+ defined.
+ }
+ {
+ You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
+ instead.
+ }
+
+\msg_new:nnnn { chemmacros } { let-iupac }
+ {
+ The~ iupac~ naming~ command~ \token_to_str:N #2 \c_space_tl is~ not~
+ defined.
+ }
+ {
+ You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~
+ iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~
+ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~
+ \token_to_str:N #2 \c_space_tl first.
+ }
+
+\msg_new:nnnn { chemmacros } { ox }
+ { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+ { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+
+\msg_new:nnnn { chemmacros } { OX }
+ { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . }
+ { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . }
+
+\msg_new:nnnn { chemmacros } { redox }
+ { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+ { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+
+\msg_new:nnnn { chemmacros } { chemfig }
+ {
+ You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~
+ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~
+ properly~ \msg_line_context: .
+ }
+ {
+ You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~
+ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~
+ properly~ \msg_line_context: .
+ }
+
+\msg_new:nnnn { chemmacros } { new-state }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState
+ \c_space_tl to~ alter~ it~ \msg_line_context: .
+ }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState
+ \c_space_tl to~ alter~ it~ \msg_line_context: .
+ }
+
+\msg_new:nnnn { chemmacros } { renew-state }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N
+ \NewChemState \c_space_tl to~ create~ it~ \msg_line_context: .
+ }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N
+ \NewChemState \c_space_tl to~ create ~it~ \msg_line_context: .
+ }
+
+\msg_new:nnn { chemmacros } { state-syntax }
+ {
+ You're~ using~ a~ no~ longer~ recommended~ syntax~ to~ (re-)define~ a~
+ state~ variable~ \msg_line_context: .~ This~ syntax~ may~ deprecate~ and~
+ be~ removed~ in~ the~ future.
+ }
+
+% declare an option as deprecated:
+\cs_new_protected:Npn \chemmacros_option_deprecated:n #1
+ { \msg_warning:nnn { chemmacros } { option-deprecated } { #1 } }
+
+% define a deprecated command with hints to the corresponding new one:
+\cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2
+ {
+ \cs_set_protected:Npn #1
+ {
+ \msg_warning:nnxx { chemmacros } { command-deprecated }
+ { #1 } { #2 }
+ #2
+ }
+ }
+
+\NewDocumentCommand \DeclareChemDeprecated { mm }
+ { \chemmacros_define_deprecated:NN #1 #2 }
+
+% define a command as dropped!
+\cs_new_protected:Npn \chemmacros_define_dropped:N #1
+ {
+ \cs_set_protected:Npn #1
+ { \msg_error:nnn { chemmacros } { command-dropped } { #1 } }
+ }
+
+\NewDocumentCommand \DeclareChemDropped { m }
+ { \chemmacros_define_dropped:N #1 }
+
+% --------------------------------------------------------------------------
+% temporary variables
+\tl_new:N \l__chemmacros_tmpa_tl
+\tl_new:N \l__chemmacros_tmpb_tl
+\int_new:N \l__chemmacros_tmpa_int
+\box_new:N \l__chemmacros_tmpa_box
+
+% --------------------------------------------------------------------------
+% language settings:
+\bool_new:N \l__chemmacros_language_auto_bool
+\bool_set_true:N \l__chemmacros_language_auto_bool
+% this token list will hold the chosen language for chemmacros; since the
+% language is either chosen automatically or by option it is only available at
+% begin document
+\tl_new:N \l_chemmacros_language_tl
+\tl_set:Nn \l_chemmacros_language_tl { english }
+\tl_new:N \l__chemmacros_current_language_tl
+
+% translate the key #1
+\cs_new:Npn \chemmacros_translate:n #1
+ {
+ \bool_if:NTF \l__chemmacros_language_auto_bool
+ { \GetTranslation{#1} }
+ { \GetTranslationFor{\l_chemmacros_language_tl}{#1} }
+ }
+
+\AtBeginDocument{
+ \bool_if:NTF \l__chemmacros_language_auto_bool
+ {
+ \tl_set:Nx \l_chemmacros_language_tl
+ { \@trnslt@language{\@trnslt@current@language} }
+ }
+ {
+ \tl_set_eq:NN
+ \l_chemmacros_language_tl
+ \l__chemmacros_current_language_tl
+ }
+}
+
+% --------------------------------------------------------------------------
+% package options
+% circled => circle charges
+% detect-bold => behaviour when font series bold
+% EZ => cool or chemmacros version of \E
+% german => change pKA => pKS etc
+% iupac => behaviour of nomenclature commands
+% ngerman => an alias :)
+% ghsystem => load ghsystem or don't
+% method => use `chemformula' or `mhchem'
+% strict => errors or warnings
+% synchronize => let particles et.al. adapt chemformula's font selection
+% ugreek => behaviour of \chemDelta, \chemalpha, ...
+% version=1 => compatibility for documents set with v1.*
+% xspace => add an \xspace after a whole bunch of macros
+
+% this boolean has to be public since the other packages of the bundle may
+% want to know its value
+
+\bool_new:N \l__chemmacros_detect_bold_bool
+\bool_set_true:N \l__chemmacros_detect_bold_bool
+
+\bool_new:N \l__chemmacros_option_greek_set_bool
+\bool_new:N \l__chemmacros_use_upgreek_bool
+\bool_new:N \l__chemmacros_use_textgreek_bool
+\bool_new:N \l__chemmacros_use_kpfonts_bool
+\bool_new:N \l__chemmacros_use_newtx_bool
+
+\cs_new:Npn \chemmacros_inner_font: {}
+
+\keys_define:nn { chemmacros / option }
+ {
+ compatibility .code:n = ,
+ bpchem .code:n = \chemmacros_option_deprecated:n { bpchem } ,
+ circletype .choice: ,
+ circletype / math .code:n =
+ { \bool_set_false:N \l__chemmacros_circled_chem_bool } ,
+ circletype / chem .code:n =
+ { \bool_set_true:N \l__chemmacros_circled_chem_bool } ,
+ circletype .default:n = chem ,
+ circled .choice: ,
+ circled / none .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ } ,
+ circled / formal .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_true:N \l__chemmacros_circled_formal_bool
+ } ,
+ circled / all .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ } ,
+ circled .default:n = all ,
+ detect-bold .code:n = \chemmacros_option_deprecated:n { detect-bold } ,
+ EZ .code:n = \chemmacros_option_deprecated:n { EZ } ,
+ german .code:n =
+ \tl_set:Nn \l__chemmacros_current_language_tl { german } ,
+ ngerman .code:n =
+ \tl_set:Nn \l__chemmacros_current_language_tl { ngerman } ,
+ ghsystem .bool_set:N = \l__chemmacros_ghsystem_bool ,
+ ghsystem .default:n = true ,
+ iupac .choice: ,
+ iupac / restricted .code:n =
+ \bool_set_true:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
+ iupac / auto .code:n =
+ \bool_set_false:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
+ iupac / strict .code:n =
+ \bool_set_false:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_true:N \l__chemmacros_iupac_strict_bool ,
+ language .code:n =
+ \tl_if_eq:nnTF { #1 } { auto }
+ { \bool_set_true:N \l__chemmacros_language_auto_bool }
+ {
+ \bool_set_false:N \l__chemmacros_language_auto_bool
+ \tl_set:Nn \l__chemmacros_current_language_tl { #1 }
+ } ,
+ method .choice: ,
+ method / chemformula .code:n =
+ \chemmacros_option_deprecated:n { method } ,
+ method / mhchem .code:n =
+ \chemmacros_option_deprecated:n { method } ,
+ Nu .choice: ,
+ Nu / mathspec .code:n =
+ \bool_set_true:N \l__chemmacros_Nu_mathspec_bool ,
+ Nu / chemmacros .code:n =
+ \bool_set_false:N \l__chemmacros_Nu_mathspec_bool ,
+ strict .code:n =
+ \chemmacros_option_deprecated:n { strict } ,
+ synchronize .choice: ,
+ synchronize / true .code:n =
+ \cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: ,
+ synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} ,
+ synchronize .default:n = true ,
+ greek .choice: ,
+ greek / upgreek .code:n =
+ \chemgreek_activate_mapping:n { upgreek }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / textgreek .code:n =
+ \chemgreek_activate_mapping:n { textgreek }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / kpfonts .code:n =
+ \chemgreek_activate_mapping:n { kpfonts }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / newtx .code:n =
+ \chemgreek_activate_mapping:n { newtx }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / mathdesign .code:n =
+ \chemgreek_activate_mapping:n { mathdesign }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / fourier .code:n =
+ \chemgreek_activate_mapping:n { fourier }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / textalpha .code:n =
+ \chemgreek_activate_mapping:n { textalpha }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / math .code:n =
+ \chemgreek_activate_mapping:n { default }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / auto .code:n =
+ \bool_set_false:N \l__chemmacros_option_greek_set_bool ,
+ greek .default:n = auto ,
+ upgreek .code:n = \chemmacros_option_deprecated:n { upgreek } ,
+ version .code:n = \chemmacros_option_deprecated:n { version } ,
+ cmversion .code:n = \chemmacros_option_deprecated:n { cmversion } ,
+ cmversion .choice: ,
+ xspace .bool_set:N = \l__chemmacros_xspace_bool ,
+ xspace .default:n = true
+ }
+
+
+
+\ProcessKeysOptions { chemmacros / option }
+
+% --------------------------------------------------------------------------
+% set up a few things:
+% - is `ghsystem' requested?
+% - do we need `xspace'?
+% - what about the greek letters?
+
+\seq_new:N \l__chemmacros_greek_packages_seq
+\prop_new:N \l__chemmacros_greek_mapping_prop
+
+\cs_new_protected:Npn \chemmacros_add_greek_package_mapping:nn #1#2
+ {
+ \seq_put_right:Nn \l__chemmacros_greek_packages_seq {#1}
+ \prop_put:Nnn \l__chemmacros_greek_mapping_prop {#1} {#2}
+ }
+
+\cs_generate_variant:Nn \chemgreek_activate_mapping:n { V }
+
+\cs_new_protected:Npn \__chemmacros_select_greek_mapping:n #1
+ {
+ \bool_if:NF \l__chemmacros_option_greek_set_bool
+ {
+ \@ifpackageloaded { #1 }
+ {
+ \prop_get:NnN
+ \l__chemmacros_greek_mapping_prop
+ { #1 }
+ \l__chemmacros_tmpa_tl
+ \chemgreek_activate_mapping:V \l__chemmacros_tmpa_tl
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool
+ \seq_map_break:
+ }
+ { }
+ }
+ }
+
+\chemmacros_add_greek_package_mapping:nn {upgreek} {upgreek}
+\chemmacros_add_greek_package_mapping:nn {textgreek} {textgreek}
+\chemmacros_add_greek_package_mapping:nn {mathdesign} {mathdesign}
+\chemmacros_add_greek_package_mapping:nn {kpfonts} {kpfonts}
+\chemmacros_add_greek_package_mapping:nn {newtxmath} {newtx}
+\chemmacros_add_greek_package_mapping:nn {fourier} {fourier}
+\chemmacros_add_greek_package_mapping:nn {textalpha} {textalpha}
+
+\AtEndPreamble
+ {
+ \bool_if:NT \l__chemmacros_ghsystem_bool
+ { \RequirePackage { ghsystem } }
+ \bool_if:NT \l__chemmacros_xspace_bool
+ { \RequirePackage { xspace } }
+ \seq_map_function:NN
+ \l__chemmacros_greek_packages_seq
+ \__chemmacros_select_greek_mapping:n
+ }
+
+\cs_new_protected:Npn \chemmacros_xspace:
+ { \bool_if:NT \l__chemmacros_xspace_bool { \xspace } }
+
+% --------------------------------------------------------------------------
+% TikZ drawings - helper macros
+\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2
+ { \tikzpicture[#1] #2 \endtikzpicture }
+\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { fn,xn }
+
+\cs_new_protected:Npn \chemmacros_tikz_draw:n #1
+ { \draw[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_draw:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_node:n #1
+ { \node[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_node:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_shade:n #1
+ { \shade[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_shade:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1
+ { \shadedraw[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1
+ { node[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { f,x }
+
+% --------------------------------------------------------------------------
+% a few general functions:
+\cs_new_eq:NN \chemmacros_leave_vmode: \chemformula_leave_vmode:
+\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D
+\cs_new_eq:NN \chemmacros_nobreak: \chemformula_nobreak:
+\cs_new_eq:NN \chemmacros_allow_break: \chemformula_allow_break:
+\cs_new_eq:NN \chemmacros_skip_nobreak:N \chemformula_skip_nobreak:N
+\cs_new:Npn \chemmacros_remove_backslash:N #1
+ { \exp_after:wN \use_none:n \token_to_str:N #1 }
+
+\prg_new_protected_conditional:Npnn \chemmacros_if_is_cs:n #1 { T,F,TF }
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { \token_if_cs:NTF #1 { } { x } }
+ \tl_if_blank:VTF \l__chemmacros_tmpa_tl
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+% detection and handling of bold face:
+\prg_new_protected_conditional:Npnn \chemmacros_if_bold: { T,F,TF }
+ {
+ \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\seq_new:N \l__chemmacros_if_bf_seq
+
+\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , }
+ {
+ b , bc , bm , bx , bux ,
+ eb , ebc , ebx , mb ,
+ sb , sbc , sbx ,
+ ub , ubc , ubx
+ }
+
+\cs_new_protected:Npn \chemmacros_bm:n #1
+ {
+ \bool_if:NTF \l__chemmacros_detect_bold_bool
+ { \bm { #1 } }
+ { #1 }
+ }
+
+\cs_new_protected:Npn \chemmacros_bf:n #1
+ {
+ \bool_if:NTF \l__chemmacros_detect_bold_bool
+ { { \normalfont \bfseries #1 } }
+ { { \normalfont #1 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_detect_bold:n #1
+ {
+ \chemmacros_if_bold:TF
+ {
+ \mode_if_math:TF
+ { \chemmacros_bm:n { #1 } }
+ { \chemmacros_bf:n { #1 } }
+ }
+ { #1 }
+ }
+
+% ---------------------------------------------------------------------------
+% transition state symbol
+\cs_new_protected:Npn \__chemmacros_transition_state:
+ {
+ \text
+ {
+ \skip_horizontal:n { .1ex }
+ \hbox_overlap_right:n
+ { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
+ \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
+ \rule [ .85ex ] { 1.3ex } { .05ex }
+ \skip_horizontal:n { .1ex }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_transition_state:
+ {
+ \ensuremath
+ {
+ \mathchoice
+ { \displaystyle }
+ { \textstyle }
+ { \scriptstyle }
+ { \scriptscriptstyle }
+ \__chemmacros_transition_state:
+ }
+ }
+
+% \DeclareDocumentCommand?
+\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state:
+
+% --------------------------------------------------------------------------
+% let's make use of `chemformula' inside some of `chemmacros' commands:
+\cs_new_protected:Nn \chemmacros_atom:n
+ {
+ \mode_if_math:TF
+ { \text { \chemmacros_inner_font: #1 } }
+ { \group_begin: \chemmacros_inner_font: #1 \group_end: }
+ }
+\cs_generate_variant:Nn \chemmacros_atom:n { V }
+
+\cs_new_protected:Npn \chemmacros_text:n #1
+ { \mode_if_math:TF { \text { #1 } } { #1 } }
+
+\tl_new:N \l__chemmacros_chemformula_tl
+
+\cs_new_protected:Npn \chemmacros_chemformula:n #1
+ {
+ \group_begin:
+ \cs_set_eq:NN \chemformula_font_inner: \chemmacros_inner_font:
+ \chemformula_chcpd:nn {} { #1 }
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V }
+
+% --------------------------------------------------------------------------
+% particles, charges
+\NewDocumentCommand \NewChemParticle { mm }
+ {
+ \cs_if_free:NTF #1
+ { \chemmacros_define_particle:Nn #1 { #2 } }
+ { \msg_error:nnn { chemmacros } { new-particle } { #1 } }
+ }
+
+\NewDocumentCommand \RenewChemParticle { mm }
+ {
+ \cs_if_free:NTF #1
+ { \msg_error:nnn { chemmacros } { renew-particle } { #1 } }
+ { \chemmacros_define_particle:Nn #1 { #2 } }
+ }
+
+\NewDocumentCommand \DeclareChemParticle { mm }
+ { \chemmacros_define_particle:Nn #1 { #2 } }
+
+\cs_new_protected:Nn \chemmacros_define_particle:Nn
+ {
+ \cs_set_protected:Npn #1
+ {
+ \chemformula_chcpd:nn {} { #2 }
+ \chemmacros_xspace:
+ }
+ }
+
+\NewChemParticle \el { e- }
+\NewChemParticle \prt { p+ }
+\NewChemParticle \ntr { n^0 }
+
+% --------------------------------------------------------------------------
+% charges
+% circled charge signs: they are defined in the `chemformula' module:
+% use directly:
+
+\cs_new_protected:Npn \fplus { { \chemformula_fplus: } }
+\cs_new_protected:Npn \fminus { { \chemformula_fminus: } }
+
+% change output depending on circled-option
+\cs_new_eq:NN \chemmacros_plus: \chemformula_plus:
+\cs_new_eq:NN \chemmacros_minus: \chemformula_minus:
+
+\cs_new_protected:Npn \chemmacros_formal_plus:
+ {
+ \group_begin:
+ \bool_set_true:N \l_chemformula_formal_charges_bool
+ \chemformula_plus:
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_formal_minus:
+ {
+ \group_begin:
+ \bool_set_true:N \l_chemformula_formal_charges_bool
+ \chemformula_minus:
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_charge:n #1
+ {
+ \chemformula_superscript:n
+ { \chemmacros_detect_bold:n { #1 } }
+ }
+
+\keys_define:nn { chemmacros / charges }
+ { append .code:n = \chemmacros_option_deprecated:n { append } }
+
+\NewDocumentCommand \mch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_minus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_minus: } }
+ }
+
+\NewDocumentCommand \pch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_plus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_plus: } }
+ }
+
+\NewDocumentCommand \fmch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_formal_minus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_formal_minus: } }
+ }
+
+\NewDocumentCommand \fpch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_formal_plus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_formal_plus: } }
+ }
+
+\tl_new:N \l__chemmacros_partial_charge_format_tl
+\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny }
+
+\cs_new_protected:Npn \delm
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_minus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+\cs_new_protected:Npn \delp
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_plus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+\cs_new_protected:Npn \fdelm
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_formal_minus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+\cs_new_protected:Npn \fdelp
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_formal_plus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \scrm
+ { \ensuremath { \scriptstyle \chemmacros_minus: } }
+\cs_new_protected:Npn \scrp
+ { \ensuremath { \scriptstyle \chemmacros_plus: } }
+\cs_new_protected:Npn \fscrm
+ { \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
+\cs_new_protected:Npn \fscrp
+ { \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
+\cs_new_protected:Npn \fsscrm
+ { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
+\cs_new_protected:Npn \fsscrp
+ { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }
+
+\keys_define:nn { chemmacros / charges }
+ {
+ partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl
+ }
+
+% --------------------------------------------------------------------------
+% ions, molecules
+% proton, hydroxide, hydronium/oxonium, water, nucleophile, electrophile
+\NewChemParticle \Hpl { H+ }
+\NewChemParticle \Hyd { OH- }
+\NewChemParticle \HtO { H3O+ }
+\NewChemParticle \El { E+ }
+\NewChemParticle \water { H2O }
+
+\NewDocumentCommand \chemmacros_Nu:w { o }
+ {
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
+ \bool_if:NTF \l__chemmacros_particle_elpair_bool
+ { \chemmacros_elpair:n { Nu } \mch }
+ { \chemmacros_chemformula:n { Nu- } }
+ \chemmacros_xspace:
+ }
+
+\AtBeginDocument
+ {
+ \bool_if:NTF \l__chemmacros_Nu_mathspec_bool
+ { \cs_set_eq:NN \Nuc \chemmacros_Nu:w }
+ { \cs_set_eq:NN \Nu \chemmacros_Nu:w }
+ }
+
+\cs_new_protected:Npn \chemmacros_ba:
+ {
+ \bool_if:NTF \l__chemmacros_particle_elpair_bool
+ { \chemmacros_elpair:n { ba } \mch }
+ { \chemmacros_chemformula:n { ba- } }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \ba { o }
+ {
+ \group_begin:
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
+ \chemmacros_ba:
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_elpair:n #1
+ {
+ \bool_if:NTF \l__chemmacros_chemfig_bool
+ {
+ \bool_if:NTF \l__chemmacros_elpair_dots_bool
+ { \chlewis { 0: } { #1 } }
+ { \chlewis { 0| } { #1 } }
+% { { \chemmacros_inner_font: #1 \chlewis { 0=| } { \vphantom { #1 } } } }
+ }
+ {
+ \msg_error:nnn { chemmacros } { chemfig } { #1 }
+ \chemmacros_atom:n { #1 }
+ }
+ }
+
+\bool_new:N \l__chemmacros_particle_elpair_bool
+\bool_new:N \l__chemmacros_elpair_dots_bool
+
+\keys_define:nn { chemmacros / particle }
+ {
+ elpair .choice: ,
+ elpair / false .code:n =
+ { \bool_set_false:N \l__chemmacros_particle_elpair_bool } ,
+ elpair / dots .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_particle_elpair_bool
+ \bool_set_true:N \l__chemmacros_elpair_dots_bool
+ } ,
+ elpair / dash .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_particle_elpair_bool
+ \bool_set_false:N \l__chemmacros_elpair_dots_bool
+ } ,
+ elpair .default:n = dots
+ }
+
+% --------------------------------------------------------------------------
+% IUPAC
+\prop_new:N \l__chemmacros_iupac_prop
+
+\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ { \msg_error:nnn { chemmacros } { new-iupac } { #1 } }
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ { #2 }
+ }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ { #2 }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ { #2 }
+ }
+ { \msg_error:nnn { chemmacros } { renew-iupac } { #1 } }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \tl_set:Nx \l__chemmacros_tmpb_tl
+ { \chemmacros_remove_backslash:N #2 }
+ \prop_get:NVNTF \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpb_tl
+ \l__chemmacros_tmpc_tl
+ {
+ \prop_put:NVV \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ \l__chemmacros_tmpc_tl
+ }
+ { \msg_error:nnnn { chemmacros } { let-iupac } { #1 } { #2 } }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_define_deprecated_iupac:NN #1#2
+ {
+ \chemmacros_define_iupac:Nn #1
+ {
+ \msg_warning:nnnn { chemmacros } { command-deprecated }
+ { #1 } { #2 }
+ #2
+ }
+ }
+
+
+\cs_new_protected:Npn \chemmacros_make_iupac:
+ {
+ \bool_if:NT \l__chemmacros_in_document_bool
+ {
+ \bool_if:NTF \l__chemmacros_inside_iupac_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn { ##1 } { ##2 } }
+ }
+ {
+ \bool_if:NF \l__chemmacros_iupac_restricted_bool
+ {
+ \bool_if:NTF \l__chemmacros_iupac_strict_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn { ##1 } { ##2 } }
+ }
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ {
+ \cs_if_exist:cF { ##1 }
+ { \cs_set_protected:cpn { ##1 } { ##2 } }
+ }
+ }
+ }
+ }
+ }
+ }
+
+\AtBeginDocument { \chemmacros_make_iupac: }
+
+\NewDocumentCommand \DeclareChemIUPAC { mm }
+ { \chemmacros_define_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \NewChemIUPAC { mm }
+ { \chemmacros_new_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \RenewChemIUPAC { mm }
+ { \chemmacros_renew_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \LetChemIUPAC { mm }
+ { \chemmacros_let_iupac:NN #1 #2 }
+
+\NewDocumentCommand \DeprecateChemIUPAC { mm }
+ { \chemmacros_define_deprecated_iupac:NN #1 #2 }
+
+% stereo descriptors and other nomenclature commands
+% Cahn-Ingold-Prelog
+\dim_new:N \l__chemmacros_cip_kern_dim
+\dim_set:Nn \l__chemmacros_cip_kern_dim { .075em }
+
+\keys_define:nn { chemmacros / iupac }
+ { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim }
+
+\NewDocumentCommand \cip { m }
+ { \chemmacros_cip:n { #1 } }
+
+\cs_new_protected:Npn \chemmacros_cip:n #1
+ { ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) }
+
+\DeprecateChemIUPAC \Rcip \rectus
+\DeprecateChemIUPAC \Scip \sinister
+
+\NewChemIUPAC \rectus { \cip { R } }
+\NewChemIUPAC \sinister { \cip { S } }
+
+\LetChemIUPAC \R \rectus
+\LetChemIUPAC \S \sinister
+
+% TikZ needs : to be other
+\ExplSyntaxOff
+\protected\def\chemmacros@sconf#1%
+ {%
+ \begingroup
+ \tikz[baseline,text height=1.5ex,text depth=.25ex]
+ {
+ \node[anchor=base] (chemmacros@@Sconf) {#1} ;
+ \draw[->,thick,rotate=90]
+ ($(chemmacros@@Sconf.center)+(20:.8em)$) arc (20:340:.8em);
+ }%
+ \endgroup
+ }
+
+\protected\def\chemmacros@rconf#1%
+ {%
+ \begingroup
+ \tikz[baseline,text height=1.5ex,text depth=.25ex]
+ {
+ \node[anchor=base] (chemmacros@@Rconf) {#1} ;
+ \draw[<-,thick,rotate=90]
+ ($(chemmacros@@Rconf.center)+(20:.8em)$) arc (20:340:.8em) ;
+ }%
+ \endgroup
+ }
+\ExplSyntaxOn
+
+\NewDocumentCommand \Sconf { O{S} } { \chemmacros@sconf { #1 } }
+\NewDocumentCommand \Rconf { O{R} } { \chemmacros@rconf { #1 } }
+
+% E(ntgegen)/Z(usammen)
+\NewChemIUPAC \entgegen { \cip { E } }
+\NewChemIUPAC \zusammen { \cip { Z } }
+
+\LetChemIUPAC \E \entgegen
+\LetChemIUPAC \Z \zusammen
+
+% cis/trans
+\NewChemIUPAC \cis { \textit { cis } }
+\NewChemIUPAC \trans { \textit { trans } }
+
+% fac/mer
+\NewChemIUPAC \fac { \textit { fac } }
+\NewChemIUPAC \mer { \textit { mer } }
+
+% tert
+\NewChemIUPAC \tert { \textit { tert } }
+
+% Fischer
+\NewChemIUPAC \dexter { \textsc { d } }
+\NewChemIUPAC \laevus { \textsc { l } }
+
+\LetChemIUPAC \D \dexter
+\LetChemIUPAC \L \laevus
+
+% ortho/meta/para
+\NewChemIUPAC \ortho { \textit { o } }
+\NewChemIUPAC \meta { \textit { m } }
+\NewChemIUPAC \para { \textit { p } }
+
+% syn/anti
+\NewChemIUPAC \syn { \textit { syn } }
+\NewChemIUPAC \anti { \textit { anti } }
+
+% coordination chemistry
+\bool_new:N \l__chemmacros_bridge_super_bool
+
+\keys_define:nn { chemmacros / iupac }
+ {
+ bridge-number .choice: ,
+ bridge-number / sub .code:n =
+ \bool_set_false:N \l__chemmacros_bridge_super_bool ,
+ bridge-number / super .code:n =
+ \bool_set_true:N \l__chemmacros_bridge_super_bool ,
+ coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool ,
+ coord-use-hyphen .default:n = true
+ }
+
+\cs_new_protected:Npn \chemformula_hapto:n #1
+ {
+ \chemeta \chemformula_superscript:n { #1 }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemformula_dento:n #1
+ {
+ \chemkappa \chemformula_superscript:n { #1 }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemformula_bridge:n #1
+ {
+ \chemmu
+ \tl_if_blank:nF { #1 }
+ {
+ \bool_if:NTF \l__chemmacros_bridge_super_bool
+ { \chemformula_superscript:n { #1 } }
+ { \chemformula_subscript:n { #1 } }
+ }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\NewChemIUPAC \hapto { \chemformula_hapto:n }
+\NewChemIUPAC \dento { \chemformula_dento:n }
+\NewChemIUPAC \bridge { \chemformula_bridge:n }
+
+% attachments to heteroatoms / added hydrogen
+\NewChemIUPAC \hydrogen { \textit { H } }
+\NewChemIUPAC \oxygen { \textit { O } }
+\NewChemIUPAC \nitrogen { \textit { N } }
+\NewChemIUPAC \sulfur { \textit { S } }
+\NewChemIUPAC \phosphorus { \textit { P } }
+
+\LetChemIUPAC \H \hydrogen
+\LetChemIUPAC \O \oxygen
+\LetChemIUPAC \N \nitrogen
+\LetChemIUPAC \Sf \sulfur
+\LetChemIUPAC \P \phosphorus
+
+% language specific settings
+\AtBeginDocument
+ {
+ \bool_if:NT \l__chemmacros_italian_bool
+ {
+ \NewChemIUPAC \sin { \textit { sin } }
+ \NewChemIUPAC \ter { \textit { ter } }
+ }
+ }
+
+% greek letters
+\NewChemIUPAC \a { \chemalpha }
+\NewChemIUPAC \b { \chembeta }
+\NewChemIUPAC \g { \chemgamma }
+\NewChemIUPAC \d { \chemdelta }
+\NewChemIUPAC \k { \chemkappa }
+\NewChemIUPAC \m { \chemmu }
+\NewChemIUPAC \n { \chemeta }
+\NewChemIUPAC \w { \chemomega }
+
+% \iupac (basically the same as bpchem's \IUPAC)
+% - allows multiple breaking points as compound names can get really long and
+% especially in multicolumn documents can span more than two lines
+% - add a (very) little space before the hyphen and a little negative space
+% after it
+% - add a little space at breaking points if not broken
+% - enables all naming commands regardless if they're definied otherwise or not
+\cs_new_protected:Nn \chemmacros_allow_hyphens:
+ {
+ \chemmacros_nobreak:
+ \skip_horizontal:N \c_zero_dim
+ }
+
+\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim
+\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em }
+\dim_new:N \l__chemmacros_iupac_hyphen_post_dim
+\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em }
+\dim_new:N \l__chemmacros_iupac_break_dim
+\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em }
+
+\keys_define:nn { chemmacros / iupac }
+ {
+ hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim ,
+ hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim ,
+ break-space .dim_set:N = \l__chemmacros_iupac_break_dim
+ }
+
+\cs_new_protected:Nn \chemmacros_break_point_hyphen:
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D { - } { }
+ {
+ \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
+ -
+ \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
+ }
+ \chemmacros_allow_hyphens:
+ }
+
+\cs_new_protected:Npn \chemmacros_break_point:
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D { - } { }
+ { \tex_kern:D \l__chemmacros_iupac_break_dim }
+ \chemmacros_allow_hyphens:
+ }
+
+\cs_new_protected:Npn \chemmacros_superscript:n #1
+ { \mode_if_math:TF { \sb {#1} } { \textsuperscript {#1} } }
+
+\bool_new:N \l__chemmacros_inside_iupac_bool
+
+\char_set_active_eq:NN | \chemmacros_break_point:
+\char_set_active_eq:NN ^ \chemmacros_superscript:n
+
+\group_begin:
+\char_set_catcode_active:N \|
+\char_set_catcode_active:N \^
+
+\cs_new_protected:Npn \chemmacros_iupac:n #1
+ {
+ \group_begin:
+ \bool_set_true:N \l__chemmacros_inside_iupac_bool
+ \chemmacros_make_iupac:
+ \chemmacros_ignore_spaces:
+ \cs_set_eq:NN \- \chemmacros_break_point_hyphen:
+ \chemmacros_define_deprecated:NN \| |
+ \chemmacros_define_deprecated:NN \^ ^
+ \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
+ {
+ \char_set_catcode_active:N \|
+ \char_set_catcode_active:N \^
+ }
+ {#1}
+ \l__chemmacros_tmpa_tl
+ \group_end:
+ }
+
+\group_end:
+
+% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious
+% redefinition of \- and the end of the compilation
+% see http://tex.stackexchange.com/q/42405/5049 for reference
+\cs_set_protected:Npx \| { \exp_not:o { \| } }
+\cs_set_protected:Npx \- { \exp_not:o { \- } }
+\cs_set_eq:NN \@dischyph \-
+
+\NewDocumentCommand \iupac { }
+ { \chemmacros_iupac:n }
+
+% --------------------------------------------------------------------------
+% latin phrases
+\tl_new:N \l__chemmacros_latin_format_tl
+\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape }
+
+\keys_define:nn { chemmacros / latin }
+ { format . tl_set:N = \l__chemmacros_latin_format_tl }
+
+\cs_new_protected:Npn \chemmacros_latin:n #1
+ { { \l__chemmacros_latin_format_tl #1 } }
+
+\prop_new:N \l__chemmacros_latin_prop
+
+\cs_new_protected:Npn \chemmacros_new_latin:Nn #1#2
+ {
+ \cs_if_free:NTF #1
+ {
+ \cs_new_protected:Npn #1
+ { \chemmacros_latin:n { #2 } \chemmacros_xspace: }
+ \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
+ }
+ { \msg_error:nnn { chemmacros } { new-latin } { #1 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
+ {
+ \cs_if_free:NTF #1
+ {
+ \cs_new_protected:Npn #1
+ { \chemmacros_latin:n { #2 } \chemmacros_xspace: }
+ \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
+ }
+ {
+ \cs_set_protected:Npn #1
+ { \chemmacros_latin:n { #2 } \chemmacros_xspace: }
+ \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_latin:Nn #1#2
+ {
+ \prop_if_in:NnTF \l__chemmacros_latin_prop { #1 }
+ { \cs_set:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } }
+ { \msg_error:nnn { chemmacros } { renew-latin } { #1 } }
+ }
+
+\NewDocumentCommand \NewChemLatin { mm }
+ { \chemmacros_new_latin:Nn #1 { #2 } }
+
+\NewDocumentCommand \RenewChemLatin { mm }
+ { \chemmacros_renew_latin:Nn #1 { #2 } }
+
+\NewDocumentCommand \DeclareChemLatin { mm }
+ { \chemmacros_define_latin:Nn #1 { #2 } }
+
+\AtBeginDocument
+ {
+ \bool_if:NTF \l__chemmacros_chemstyle_bool
+ {
+ \AfterPackage* { chemstyle }
+ {
+ \cs_undefine:N \invacuo
+ \cs_set_eq:NN \chemmacros_latin:n \cst@latin
+ }
+ }
+ {
+ \cs_new_eq:NN \latin \chemmacros_latin:n
+ }
+ \NewChemLatin \insitu { in~situ }
+ \NewChemLatin \abinitio { ab~initio }
+ \NewChemLatin \invacuo { in~vacuo }
+ }
+
+% --------------------------------------------------------------------------- %
+% acid / base
+\tl_new:N \l__chemmacros_k_acid_tl
+\tl_new:N \l__chemmacros_k_base_tl
+\tl_new:N \l__chemmacros_k_water_tl
+
+% \bool_new:N \l__chemmacros_subscript_lowercase_bool
+
+\tl_set:Nn \l__chemmacros_k_acid_tl
+ { \chemmacros_translate:n {K-acid} }
+
+\tl_set:Nn \l__chemmacros_k_base_tl
+ { \chemmacros_translate:n {K-base} }
+
+\tl_set:Nn \l__chemmacros_k_water_tl
+ { \chemmacros_translate:n {K-water} }
+
+\keys_define:nn { chemmacros / acid-base }
+ {
+ p-style .choice: ,
+ p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl ,
+ p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit ,
+ p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup ,
+ K-acid .tl_set:N = \l__chemmacros_k_acid_tl ,
+ K-base .tl_set:N = \l__chemmacros_k_base_tl ,
+ K-water .tl_set:N = \l__chemmacros_k_water_tl ,
+ subscript .code:n = \chemmacros_option_deprecated:n {#1}
+ % subscript / lowercase .code:n =
+ % \bool_set_true:N \l__chemmacros_subscript_lowercase_bool ,
+ % subscript / uppercase .code:n =
+ % \bool_set_false:N \l__chemmacros_subscript_lowercase_bool
+ }
+
+\cs_new_eq:NN \chemmacros_p_style:n \textup
+
+\cs_new_protected:Npn \Ka
+ {
+ \ensuremath
+ {
+ \chemmacros_detect_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_acid_tl }
+ }
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \Kb
+ {
+ \ensuremath
+ {
+ \chemmacros_detect_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_base_tl }
+ }
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \Kw
+ {
+ \ensuremath
+ {
+ \chemmacros_detect_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_water_tl }
+ }
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \chemmacros_p:n #1
+ {
+ \group_begin:
+ \mbox
+ {
+ \chemmacros_p_style:n { p }
+ \ensuremath { #1 }
+ }
+ \group_end:
+ }
+
+\NewDocumentCommand \p { m }
+ { \chemmacros_p:n { #1 } }
+
+\cs_new_protected:Npn \pH
+ {
+ \chemmacros_p:n { \chemmacros_chemformula:n { H } }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \pOH
+ {
+ \chemmacros_p:n { \chemmacros_chemformula:n { OH } }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \pKa { o }
+ {
+ \chemmacros_p:n
+ {
+ \Ka \IfNoValueF { #1 }
+ { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } }
+ }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \pKb { o }
+ {
+ \chemmacros_p:n
+ {
+ \Kb \IfNoValueF { #1 }
+ { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } }
+ }
+ \chemmacros_xspace:
+ }
+
+% --------------------------------------------------------------------------
+% units
+\DeclareSIUnit { \atm } { atm }
+\DeclareSIUnit { \atmosphere } { atm }
+\DeclareSIUnit { \calory } { cal }
+\DeclareSIUnit { \cal } { cal }
+
+\AtBeginDocument
+ {
+ \bool_if:NF \l__chemmacros_chemstyle_bool
+ {
+ \DeclareSIUnit { \cmc } { \cubic\centi\metre }
+ \DeclareSIUnit { \molar } { \mole\per\cubic\deci\metre }
+ \DeclareSIUnit { \Molar } { \textsc{m} }
+ }
+ }
+
+\DeclareSIUnit { \moLar } { \mole\per\liter }
+\DeclareSIUnit { \MolMass } { \gram\per\mole }
+\DeclareSIUnit { \normal } { \textsc{n} }
+\DeclareSIUnit { \torr } { torr }
+
+% --------------------------------------------------------------------------
+% reaction mechanisms
+% \mech[<type>]
+% <type> - substitutions: {}, 1, 2, se, 1e, 2e, ar
+% - eliminations: e, e1, e2, cb
+\tl_new:N \l__chemmacros_mech_type_tl
+\tl_new:N \l__chemmacros_mech_mol_tl
+\tl_new:N \l__chemmacros_mech_ar_tl
+
+\cs_new_protected:Npn \__chemmacros_set_mech:nnn #1#2#3
+ {
+ \tl_set:Nn \l__chemmacros_mech_type_tl { #1 }
+ \tl_set:Nn \l__chemmacros_mech_mol_tl { #2 }
+ \tl_set:Nn \l__chemmacros_mech_ar_tl { #3 }
+ }
+
+\keys_define:nn { chemmacros / mech }
+ {
+ type .choice: ,
+ type / .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type / 1 .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ 1
+ }
+ { }
+ } ,
+ type / 2 .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ 2
+ }
+ { }
+ } ,
+ type / se .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type / 1e .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ 1
+ }
+ { }
+ } ,
+ type / 2e .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ 2
+ }
+ { }
+ } ,
+ type / ar .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ }
+ { Ar - }
+ } ,
+ type / e .code:n =
+ { \__chemmacros_set_mech:nnn { E } { } { } } ,
+ type / e1 .code:n =
+ { \__chemmacros_set_mech:nnn { E } { 1 } { } } ,
+ type / e2 .code:n =
+ { \__chemmacros_set_mech:nnn { E } { 2 } { } } ,
+ type / cb .code:n =
+ {
+ \__chemmacros_set_mech:nnn { E }
+ {
+ 1
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {cb} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type .default:n =
+ }
+
+\cs_new_protected:Npn \chemmacros_mech:n #1
+ {
+ \tl_if_blank:nTF { #1 }
+ { \keys_set:nn { chemmacros / mech } { type } }
+ { \keys_set:nn { chemmacros / mech } { type = #1 } }
+ \mbox
+ {
+ \tl_use:N \l__chemmacros_mech_ar_tl
+ \tl_use:N \l__chemmacros_mech_type_tl
+ \tl_use:N \l__chemmacros_mech_mol_tl
+ }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \mech { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_mech:n { } }
+ { \chemmacros_mech:n { #1 } }
+ }
+
+% --------------------------------------------------------------------------
+% oxidation numbers
+% \ox{<number>,<atom>}
+\bool_new:N \l__chemmacros_ox_sign_bool
+\bool_new:N \l__chemmacros_ox_integer_bool
+\bool_new:N \l__chemmacros_ox_explicit_sign_bool
+\bool_set_false:N \l__chemmacros_ox_explicit_sign_bool
+\bool_new:N \l__chemmacros_ox_format_roman_bool
+\bool_set_true:N \l__chemmacros_ox_format_roman_bool
+\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool
+\bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool
+\bool_new:N \l__chemmacros_ox_parse_bool
+\bool_set_true:N \l__chemmacros_ox_parse_bool
+\bool_new:N \l__chemmacros_ox_side_bool
+\bool_new:N \l__chemmacros_ox_super_bool
+\bool_new:N \l__chemmacros_ox_top_bool
+\bool_set_true:N \l__chemmacros_ox_top_bool
+\bool_new:N \l__chemmacros_ox_align_center_bool
+
+\int_new:N \l__chemmacros_ox_number_int
+\fp_new:N \l__chemmacros_ox_number_fp
+
+\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1
+ {
+ \bool_if:NTF \l__chemmacros_ox_parse_bool
+ {
+ \tl_if_in:nnTF { #1 } { / }
+ { \__chemmacros_ox_fraction:w #1 \q_stop }
+ {
+ \__chemmacros_ox_sign:n { #1 }
+ \__chemmacros_ox_value:n { #1 }
+ }
+ }
+ { #1 }
+ }
+
+\DeclareInstance { xfrac } { chemmacros-ox-frac } { text }
+ {
+ scale-factor = 1.2 ,
+ denominator-bot-sep = -.5ex ,
+ numerator-top-sep = -.3ex ,
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = lmr
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop
+ {
+ \bool_set_false:N \l__chemmacros_ox_format_roman_bool
+ \__chemmacros_ox_sign:n { #1 }
+ \bool_if:NTF \l__chemmacros_ox_side_bool
+ { \sfrac { \__chemmacros_ox_value:n { #1 } } { #2 } }
+ {
+ \sfrac [ chemmacros-ox-frac ]
+ { \__chemmacros_ox_value:n { #1 } }
+ { #2 }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
+ {
+ \fp_compare:nNnT { #1 } > { 0 }
+ {
+ \bool_if:NT \l__chemmacros_ox_explicit_sign_bool
+ { \c_math_toggle_token + \c_math_toggle_token }
+ }
+ \fp_compare:nNnT { #1 } = { 0 }
+ {
+ \bool_if:NT \l__chemmacros_ox_explicit_sign_bool
+ { \c_math_toggle_token \pm \c_math_toggle_token }
+ }
+ \fp_compare:nNnT { #1 } < { 0 }
+ { \c_math_toggle_token - \c_math_toggle_token }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_value:n #1
+ {
+ \fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) }
+ \__chemmacros_ox_is_integer:V \l__chemmacros_ox_number_fp
+ \bool_if:NTF \l__chemmacros_ox_format_roman_bool
+ { \__chemmacros_fp_to_Roman:V \l__chemmacros_ox_number_fp }
+ {
+ \bool_if:NTF \l__chemmacros_ox_integer_bool
+ {
+ \c_math_toggle_token
+ \__chemmacros_fp_to_arabic:V \l__chemmacros_ox_number_fp
+ \c_math_toggle_token
+ }
+ {
+ \c_math_toggle_token
+ \__chemmacros_fp_show:V \l__chemmacros_ox_number_fp
+ \c_math_toggle_token
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1
+ {
+ \fp_set:Nn \l__chemmacros_tmpa_fp { round(#1 + 1 , 0 ) - 1 }
+ \fp_compare:nNnTF { \l__chemmacros_tmpa_fp } = { #1 }
+ { \bool_set_true:N \l__chemmacros_ox_integer_bool }
+ {
+ \bool_set_false:N \l__chemmacros_ox_integer_bool
+ \bool_set_false:N \l__chemmacros_ox_format_roman_bool
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_ox_is_integer:n { V }
+
+\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1
+ {
+ \group_begin:
+ \fp_set:Nn \l__chemmacros_tmpa_fp { round(#1 , 0 ) }
+ \int_set:Nn \l__chemmacros_tmpa_int
+ { \fp_to_tl:N \l__chemmacros_tmpa_fp }
+ \int_compare:nTF { \l__chemmacros_tmpa_int = 0 }
+ { 0 }
+ { \int_to_Roman:n { \l__chemmacros_tmpa_int } }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemmacros_fp_to_Roman:n { V }
+
+\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1
+ {
+ \group_begin:
+ \fp_set:Nn \l__chemmacros_tmpa_tl { #1 }
+ \fp_to_tl:N \l__chemmacros_tmpa_tl
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemmacros_fp_to_arabic:n { V }
+
+\cs_new_protected:Npn \__chemmacros_fp_show:n #1
+ {
+ \group_begin:
+ \fp_set:Nn \l__chemmacros_tmpa_tl { #1 }
+ \bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool
+ {
+ \tl_set:Nx \l__chemmacros_tmpb_tl
+ { \fp_to_tl:N \l__chemmacros_tmpa_tl }
+ \tl_replace_once:Nnn \l__chemmacros_tmpb_tl { . } { {,} }
+ \tl_use:N \l__chemmacros_tmpb_tl
+ }
+ { \fp_to_tl:N \l__chemmacros_tmpa_tl }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemmacros_fp_show:n { V }
+
+\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2
+ {
+ \tl_if_blank:nT { #1 }
+ { \msg_error:nnx { chemmacros } { ox } { oxidation~number~missing } }
+ \tl_if_blank:nT { #2 }
+ { \msg_error:nnx { chemmacros } { ox } { atom~missing } }
+ \ensuremath
+ {
+ \bool_if:NT \l__chemmacros_ox_super_bool
+ {
+ \chemmacros_text:n
+ {
+ #2
+ \c_math_toggle_token
+ \c_math_superscript_token
+ { \text { \tiny \__chemmacros_ox_process_number:n { #1 } } }
+ \c_math_toggle_token
+ }
+ }
+ \bool_if:NT \l__chemmacros_ox_side_bool
+ {
+ \chemmacros_text:n
+ { #2 ( \text { \__chemmacros_ox_process_number:n { #1 } } ) }
+ }
+ \bool_if:NT \l__chemmacros_ox_top_bool
+ {
+ \overset
+ {
+ \bool_if:NTF \l__chemmacros_ox_align_center_bool
+ { \clap } { \rlap }
+ {
+ \chemmacros_text:n
+ { \tiny \__chemmacros_ox_process_number:n { #1 } }
+ }
+ }
+ { \chemmacros_text:n { #2 } }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_top:
+ {
+ \bool_set_true:N \l__chemmacros_ox_top_bool
+ \bool_set_false:N \l__chemmacros_ox_super_bool
+ \bool_set_false:N \l__chemmacros_ox_side_bool
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_super:
+ {
+ \bool_set_false:N \l__chemmacros_ox_top_bool
+ \bool_set_true:N \l__chemmacros_ox_super_bool
+ \bool_set_false:N \l__chemmacros_ox_side_bool
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_side:
+ {
+ \bool_set_false:N \l__chemmacros_ox_top_bool
+ \bool_set_false:N \l__chemmacros_ox_super_bool
+ \bool_set_true:N \l__chemmacros_ox_side_bool
+ }
+
+\keys_define:nn { chemmacros / ox }
+ {
+ pos .choice: ,
+ pos / top .code:n = \__chemmacros_ox_pos_top: ,
+ pos / super .code:n = \__chemmacros_ox_pos_super: ,
+ pos / side .code:n = \__chemmacros_ox_pos_side: ,
+ roman .bool_set:N = \l__chemmacros_ox_format_roman_bool ,
+ roman .default:n = true ,
+ parse .bool_set:N = \l__chemmacros_ox_parse_bool ,
+ parse .default:n = true ,
+ explicit-sign .bool_set:N = \l__chemmacros_ox_explicit_sign_bool ,
+ explicit-sign .default:n = true ,
+ decimal-marker .choice: ,
+ decimal-marker / comma .code:n =
+ { \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
+ decimal-marker / point .code:n =
+ { \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
+ align .choice: ,
+ align / center .code:n = \bool_set_true:N \l__chemmacros_ox_align_center_bool ,
+ align / right .code:n = \bool_set_false:N \l__chemmacros_ox_align_center_bool
+ }
+
+% \ox[<keyval>]{<num>,<atom>}
+% \ox*[<keyval>]{<num>,<atom>} => always number on the side
+\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4
+ {
+ \group_begin:
+ \tl_if_blank:nF { #1 } { \__chemmacros_ox_pos_super: }
+ \keys_set:nn { chemmacros / ox } { #2 }
+ \__chemmacros_ox_write:nn { #3 } { #4 }
+ \group_end:
+ }
+
+\NewDocumentCommand \ox { s o > { \SplitArgument { 1 } { , } } m }
+ {
+ \IfBooleanTF { #1 }
+ {
+ \IfNoValueTF { #2 }
+ { \chemmacros_ox:nnnn { #1 } { } #3 }
+ { \chemmacros_ox:nnnn { #1 } { #2 } #3 }
+ }
+ {
+ \IfNoValueTF { #2 }
+ { \chemmacros_ox:nnnn { } { } #3 }
+ { \chemmacros_ox:nnnn { } { #2 } #3 }
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% - oxidation arrows
+\tl_new:N \l__chemmacros_redox_begin_tl
+\tl_new:N \l__chemmacros_redox_end_tl
+\tl_new:N \l__chemmacros_redox_tikz_tl
+\tl_new:N \l__chemmacros_redox_shift_tl
+\tl_new:N \l__chemmacros_redox_anchor_tl
+\tl_new:N \l__chemmacros_redox_side_tl
+
+\fp_new:N \l__chemmacros_redox_shift_fp
+
+\dim_new:N \l__chemmacros_redox_sep_dim
+\dim_new:N \l__chemmacros_redox_sep_default_dim
+\dim_set:Nn \l__chemmacros_redox_sep_default_dim { .2em }
+\dim_new:N \l__chemmacros_redox_dist_dim
+\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em}
+
+% place and name nodes:
+% \OX{<name>,<atom>}
+\NewDocumentCommand \OX { > { \SplitArgument { 1 } { , } } m }
+ { \chemmacros_redox_partner:nn #1 }
+
+\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2
+ {
+ \chemformula_latex_if:nTF { measuring@ }
+ {
+ \group_begin:
+ \tikz[baseline=(#1.base)]
+ { \node [inner~sep=0pt] (#1) { #2 } ; }
+ \group_end:
+ }
+ {
+ \tl_if_blank:nT { #1 }
+ { \msg_error:nnx { chemmacros } { OX } { node~name~missing } }
+ \tl_if_blank:nT { #2 }
+ { \msg_error:nnx { chemmacros } { OX } { atom~missing } }
+ \tikz[baseline=(#1.base),remember~picture]
+ { \node [inner~sep=0pt] (#1) { #2 } ; }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2
+ {
+ \tl_set:Nn \l__chemmacros_redox_begin_tl { #1 }
+ \tl_set:Nn \l__chemmacros_redox_end_tl { #2 }
+ }
+
+\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5
+ {
+ \tl_clear:N \l__chemmacros_redox_begin_tl
+ \tl_clear:N \l__chemmacros_redox_end_tl
+ \tl_clear:N \l__chemmacros_redox_tikz_tl
+ \__chemmacros_redox_coordinates:nn { #1 } { #2 }
+ \tl_if_blank:nF { #3 }
+ { \tl_set:Nn \l__chemmacros_redox_tikz_tl { #3 } }
+ \tl_if_blank:nTF { #4 }
+ {
+ \fp_set:Nn \l__chemmacros_redox_shift_fp { 1 }
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl { above }
+ \tl_set:Nn \l__chemmacros_redox_side_tl { north }
+ \dim_set_eq:NN
+ \l__chemmacros_redox_sep_dim
+ \l__chemmacros_redox_sep_default_dim
+ }
+ {
+ \fp_compare:nNnTF { #4 } < { 0 }
+ {
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl { below }
+ \tl_set:Nn \l__chemmacros_redox_side_tl { south }
+ \exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim
+ { - \l__chemmacros_redox_sep_default_dim }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl { above }
+ \tl_set:Nn \l__chemmacros_redox_side_tl { north }
+ \dim_set_eq:NN
+ \l__chemmacros_redox_sep_dim
+ \l__chemmacros_redox_sep_default_dim
+ }
+ \fp_set:Nn \l__chemmacros_redox_shift_fp { #4 }
+ }
+ \tl_set:Nn \l__chemmacros_redox_shift_tl
+ { \fp_to_tl:N \l__chemmacros_redox_shift_fp }
+ \tikz[remember~picture,overlay]
+ {
+ \chemmacros_tikz_draw:f { \tl_use:N \l__chemmacros_redox_tikz_tl }
+ ($
+ (\l__chemmacros_redox_begin_tl .
+ \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
+ $)
+ --
+ ++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -|
+ node [pos=.25,\l__chemmacros_redox_anchor_tl] { { #5 } }
+ ($
+ (\l__chemmacros_redox_end_tl .
+ \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
+ $) ;
+ }
+ }
+
+\NewDocumentCommand \redox { > { \SplitArgument { 1 } { , } } r() o o G{} }
+ {
+ \IfNoValueT { #1 }
+ {
+ \msg_error:nnx { chemmacros } { redox }
+ { You~need~to~specify~coordinates }
+ }
+ \IfNoValueTF { #2 }
+ { \chemmacros_redox:nnnnn #1 { } { } { #4 } }
+ {
+ \IfNoValueTF { #3 }
+ { \chemmacros_redox:nnnnn #1 { #2 } { } { #4 } }
+ { \chemmacros_redox:nnnnn #1 { #2 } { #3 } { #4 } }
+ }
+ }
+
+% redox-keys
+\keys_define:nn { chemmacros / redox }
+ {
+ dist .dim_set:N = \l__chemmacros_redox_dist_dim ,
+ dist .default:n = { .6em } ,
+ sep .dim_set:N = \l__chemmacros_redox_sep_default_dim ,
+ sep .default:n = { .2em }
+ }
+
+% --------------------------------------------------------------------------- %
+% spectroscopy
+\tl_new:N \g__chemmacros_nmr_isotope_tl
+\tl_new:N \l__chemmacros_nmr_isotope_default_tl
+\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 }
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( }
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) }
+\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl
+\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { }
+\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! }
+\tl_new:N \l__chemmacros_nmr_coupling_symbol_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J }
+\tl_new:N \g__chemmacros_nmr_element_coupled_tl
+\tl_new:N \g__chemmacros_nmr_element_tl
+\tl_new:N \l__chemmacros_nmr_element_default_tl
+\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H }
+\tl_new:N \l__chemmacros_nmr_format_tl
+\tl_new:N \l__chemmacros_nmr_delta_tl
+\tl_new:N \l__chemmacros_nmr_coupling_unit_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz }
+\tl_new:N \l__chemmacros_nmr_unit_tl
+\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz }
+\tl_new:N \l__chemmacros_nmr_list_setup_tl
+\tl_set:Nn \l__chemmacros_nmr_list_setup_tl
+ {
+ \topsep\z@skip \partopsep\z@skip
+ \itemsep\z@ \parsep\z@ \itemindent\z@
+ \leftmargin\z@
+ }
+\tl_new:N \l__chemmacros_nmr_position_tl
+\tl_new:N \l__chemmacros_nmr_element_method_connector_tl
+\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-}
+\tl_new:N \l__chemmacros_nmr_method_tl
+\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR}
+
+\bool_new:N \l__chemmacros_nmr_coupling_nuclei_sub_bool
+\bool_new:N \l__chemmacros_nmr_frequency_bool
+\bool_new:N \l__chemmacros_nmr_solvent_bool
+\bool_new:N \l__chemmacros_nmr_delimiters_bool
+\bool_new:N \l__chemmacros_nmr_comma_bool
+\bool_new:N \l__chemmacros_nmr_inner_bool
+\bool_new:N \l__chemmacros_nmr_position_side_bool
+\bool_new:N \l__chemmacros_nmr_parse_bool
+\bool_set_true:N \l__chemmacros_nmr_parse_bool
+\bool_new:N \l__chemmacros_nmr_list_bool
+\bool_new:N \l__chemmacros_nmr_use_equal_bool
+\bool_new:N \l__chemmacros_nmr_custom_command_active_bool
+\bool_new:N \l__chemmacros_nmr_custom_command_used_bool
+
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
+ \tl_if_in:nnTF { #2 } { [ }
+ { \__chemmacros_nmr_element:w #2 \q_stop }
+ {
+ \tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
+ \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn { VV }
+
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
+ \tl_if_in:nnTF { #2 } { [ }
+ { \__chemmacros_nmr_element:w #2 \q_stop }
+ {
+ \tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
+ \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_element:w #1[#2] \q_stop
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_element_tl { #1 }
+ \tl_gset:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_default_nucleus:w #1,#2 \q_stop
+ {
+ \tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { #1 }
+ \tl_set:Nn \l__chemmacros_nmr_element_default_tl { #2 }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
+ {
+ \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
+ {
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
+ \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
+ }
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
+ \iupac { ^ { #1 } }
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl }
+ { \chemmacros_atom:V \g__chemmacros_nmr_element_coupled_tl }
+ \tl_use:N \l__chemmacros_nmr_element_method_connector_tl
+ \tl_use:N \l__chemmacros_nmr_method_tl
+ }
+\cs_generate_variant:Nn \__chemmacros_nmr_base:nn { VV }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency:n #1
+ {
+ \tl_if_in:nnTF { #1 } { , }
+ { \__chemmacros_nmr_frequency_aux_i:w #1 \q_stop }
+ { \__chemmacros_nmr_frequency_aux_ii:n { #1 } }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop
+ { \SI { #1 } { #2 } }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_ii:n #1
+ { \SI { #1 } { \tl_use:N \l__chemmacros_nmr_unit_tl } }
+
+\cs_new_eq:NN \__chemmacros_nmr_number:n \use:n
+\cs_new_eq:NN \__chemmacros_nmr_position:n \use:n
+
+\keys_define:nn { chemmacros / nmr }
+ {
+ unit .tl_set:N = \l__chemmacros_nmr_unit_tl ,
+ unit .default:n = \mega\hertz ,
+ nucleus .code:n =
+ { \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
+ nucleus .default:n = { 1,H } ,
+ format .tl_set:N = \l__chemmacros_nmr_format_tl ,
+ method .tl_set:N = \l__chemmacros_nmr_method_tl ,
+ connector .tl_set:N = \l__chemmacros_nmr_element_method_connector_tl ,
+ pos-number .choice: ,
+ pos-number / sub .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl { _ }
+ \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
+ pos-number / super .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl { ^ }
+ \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
+ pos-number / side .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl { - }
+ \bool_set_true:N \l__chemmacros_nmr_position_side_bool ,
+ coupling-unit .tl_set:N = \l__chemmacros_nmr_coupling_unit_tl ,
+ coupling-pos .choice: ,
+ coupling-pos / sub .code:n =
+ \bool_set_true:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
+ coupling-pos / side .code:n =
+ \bool_set_false:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
+ coupling-nuclei-pre .tl_set:N =
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl ,
+ coupling-nuclei-post .tl_set:N =
+ \l__chemmacros_nmr_coupling_nuclei_post_tl ,
+ coupling-bonds-pre .tl_set:N =
+ \l__chemmacros_nmr_coupling_bonds_pre_tl ,
+ coupling-bonds-post .tl_set:N =
+ \l__chemmacros_nmr_coupling_bonds_post_tl ,
+ coupling-symbol .tl_set:N =
+ \l__chemmacros_nmr_coupling_symbol_tl ,
+ atom-number-cs .code:n =
+ \cs_set_eq:NN \__chemmacros_nmr_number:n #1 ,
+ coupling-pos-cs .code:n =
+ \cs_set_eq:NN \__chemmacros_nmr_position:n #1 ,
+ parse .bool_set:N = \l__chemmacros_nmr_parse_bool ,
+ delta .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_delta_tl { \, #1 } ,
+ list .bool_set:N = \l__chemmacros_nmr_list_bool ,
+ list .default:n = true ,
+ list-setup .tl_set:N = \l__chemmacros_nmr_list_setup_tl ,
+ use-equal .bool_set:N = \l__chemmacros_nmr_use_equal_bool ,
+ use-equal .default:n = true
+ }
+
+\prop_new:N \l__chemmacros_nmr_prop
+
+\cs_new_protected:Npn \chemmacros_new_nmr:Nn #1#2
+ {
+ \bool_if:nTF
+ {
+ \prop_if_in_p:Nn \l__chemmacros_nmr_prop { #1 }
+ ||
+ \cs_if_exist_p:N #1
+ }
+ { \msg_error:nnn { chemmacros } { new-nmr } { #1 } }
+ {
+ \prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
+ \NewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2
+ {
+ \prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
+ \cs_if_exist:NTF #1
+ {
+ \RenewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ {
+ \NewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_nmr:Nn #1#2
+ {
+ \bool_if:nTF
+ {
+ \prop_if_in_p:Nn \l__chemmacros_nmr_prop { #1 }
+ &&
+ \cs_if_exist_p:N #1
+ }
+ {
+ \prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
+ \RenewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ { \msg_error:nnn { chemmacros } { renew-nmr } { #1 } }
+ }
+
+\NewDocumentCommand \NewChemNMR { mm }
+ { \chemmacros_new_nmr:Nn #1 { #2 } }
+
+\NewDocumentCommand \RenewChemNMR { mm }
+ { \chemmacros_renew_nmr:Nn #1 { #2 } }
+
+\NewDocumentCommand \DeclareChemNMR { mm }
+ { \chemmacros_define_nmr:Nn #1 { #2 } }
+
+\NewDocumentCommand \NMR { s G{} D(){} O{} }
+ {
+ \IfBooleanTF { #1 }
+ { \chemmacros_nmr:nnnn { * } { #2 } { #3 } { #4 } }
+ { \chemmacros_nmr:nnnn { } { #2 } { #3 } { #4 } }
+ }
+
+\AtBeginDocument
+ {
+ % \NMR{<num>,<elem>}(<num>,<unit>)[<solvent>] ALL arguments are optional
+ % \NMR* same but without ": $\delta$" at end
+ \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: }
+ \group_begin:
+ \chemmacros_leave_vmode:
+ \bool_set_false:N \l__chemmacros_nmr_frequency_bool
+ \bool_set_false:N \l__chemmacros_nmr_solvent_bool
+ \tl_if_empty:nF { #3 }
+ { \bool_set_true:N \l__chemmacros_nmr_frequency_bool }
+ \tl_if_empty:nF { #4 }
+ { \bool_set_true:N \l__chemmacros_nmr_solvent_bool }
+ \bool_if:nT
+ {
+ \l__chemmacros_nmr_frequency_bool
+ ||
+ \l__chemmacros_nmr_solvent_bool
+ }
+ { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool }
+ \bool_if:nT
+ {
+ \l__chemmacros_nmr_frequency_bool
+ &&
+ \l__chemmacros_nmr_solvent_bool
+ }
+ { \bool_set_true:N \l__chemmacros_nmr_comma_bool }
+ \tl_if_empty:nTF { #2 }
+ {
+ \__chemmacros_nmr_nucleus:VV
+ \l__chemmacros_nmr_isotope_default_tl
+ \l__chemmacros_nmr_element_default_tl
+ }
+ { \__chemmacros_nmr_nucleus:w #2 \q_stop }
+ \mode_if_math:TF
+ {
+ \text
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_format_tl
+ \__chemmacros_nmr_base:VV
+ \g__chemmacros_nmr_isotope_tl
+ \g__chemmacros_nmr_element_tl
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ~ ( }
+ \bool_if:NT \l__chemmacros_nmr_frequency_bool
+ { \__chemmacros_nmr_frequency:n { #3 } }
+ \bool_if:NT \l__chemmacros_nmr_comma_bool
+ { , ~ }
+ \bool_if:NT \l__chemmacros_nmr_solvent_bool
+ { \chemmacros_atom:n { #4 } }
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ) }
+ \tl_if_blank:nT { #1 } { : ~ }
+ \group_end:
+ }
+ \tl_if_blank:nT { #1 }
+ {
+ \delta
+ \text { \l__chemmacros_nmr_delta_tl }
+ \bool_if:NT \l__chemmacros_nmr_use_equal_bool { = }
+ }
+ }
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_format_tl
+ \__chemmacros_nmr_base:VV
+ \g__chemmacros_nmr_isotope_tl
+ \g__chemmacros_nmr_element_tl
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ~ ( }
+ \bool_if:NT \l__chemmacros_nmr_frequency_bool
+ { \__chemmacros_nmr_frequency:n { #3 } }
+ \bool_if:NT \l__chemmacros_nmr_comma_bool
+ { , ~ }
+ \bool_if:NT \l__chemmacros_nmr_solvent_bool
+ {
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nn { } { #4 } }
+ { #4 }
+ }
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ) }
+ \tl_if_blank:nT { #1 } { : }
+ \group_end:
+ \tl_if_blank:nT { #1 }
+ {
+ \tl_use:N \c_space_tl
+ \c_math_toggle_token
+ \delta
+ \c_math_toggle_token
+ \l__chemmacros_nmr_delta_tl
+ \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = }
+ }
+ \bool_if:NF \l__chemmacros_nmr_comma_bool
+ { \tl_if_blank:nT { #1 } { \chemmacros_xspace: } }
+ }
+ \group_end:
+ }
+ }
+
+\NewDocumentCommand \chemmacros_data:w { smo }
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool { \item }
+ {
+ \tl_use:N \l__chemmacros_nmr_format_tl #2
+ \IfNoValueF { #3 } { ~ ( #3 ) }
+ \IfBooleanT { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } }
+ }
+ \IfBooleanF { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } }
+ }
+
+\cs_new_protected:Npn \chemmacros_val:n #1
+ {
+ \tl_if_in:nnTF { #1 } { -- }
+ { \chemmacros_val_aux:w #1 \q_nil }
+ { \num { #1 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil
+ { \numrange { #1 } { #2 } }
+
+\NewDocumentEnvironment { experimental } { o }
+ {
+ \group_begin:
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / nmr } { #1 } }
+ \bool_set_true:N \l__chemmacros_nmr_inner_bool
+ \cs_set_eq:NN \# \chemmacros_nmr_number:n
+ \cs_set_eq:NN \pos \chemmacros_nmr_position:n
+ \cs_set_eq:NN \J \chemmacros_nmr_coupling:w
+ \cs_set_eq:NN \data \chemmacros_data:w
+ \cs_set_eq:NN \val \chemmacros_val:n
+ \bool_if:NT \l__chemmacros_nmr_list_bool
+ { \list {} { \l__chemmacros_nmr_list_setup_tl } }
+ }
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool
+ { \endlist }
+ \group_end:
+ \chemmacros_ignore_spaces:
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_number:n #1
+ {
+ \__chemmacros_nmr_number:n { #1 } \,
+ \chemmacros_atom:V \g__chemmacros_nmr_element_tl
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_position:n #1
+ {
+ \chemmacros_chemformula:x
+ {
+ \exp_not:V \g__chemmacros_nmr_element_tl
+ \bool_if:NF \l__chemmacros_nmr_position_side_bool
+ {
+ \exp_not:V \l__chemmacros_nmr_position_tl
+ \exp_not:n { {#1} }
+ }
+ }
+ \bool_if:NT \l__chemmacros_nmr_position_side_bool
+ {
+ \tl_use:N \l__chemmacros_nmr_position_tl
+ \__chemmacros_nmr_position:n { #1 }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_coupling:w
+ {
+ \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl
+ \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl
+ \peek_meaning:NTF (
+ { \__chemmacros_nmr_coupling:w }
+ { \__chemmacros_nmr_coupling_aux_i:w }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2)
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl
+ {
+ \l__chemmacros_nmr_coupling_bonds_pre_tl
+ #1
+ \l__chemmacros_nmr_coupling_bonds_post_tl
+ }
+ \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
+ {
+ \c_math_subscript_token
+ { \chemmacros_chemformula:n {#2} }
+ }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
+ {
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl
+ \chemmacros_chemformula:n {#2}
+ \l__chemmacros_nmr_coupling_nuclei_post_tl
+ }
+ }
+ \__chemmacros_nmr_coupling_aux_i:w
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w
+ {
+ \peek_meaning:NTF [
+ { \__chemmacros_nmr_coupling_aux_ii:w }
+ { \__chemmacros_nmr_coupling_aux_iii:n }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2
+ {
+ \group_begin:
+ \sisetup
+ {
+ list-final-separator={,~},
+ list-pair-separator={,~},
+ list-units=single
+ }
+ \c_math_toggle_token
+ ^{ \l__chemmacros_nmr_coupling_bonds_tl }
+ \l__chemmacros_nmr_coupling_symbol_tl
+ \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist{#2}{#1}
+ \c_math_toggle_token
+ \group_end:
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1
+ {
+ \group_begin:
+ \sisetup
+ {
+ list-final-separator={,~},
+ list-pair-separator={,~},
+ list-units=single
+ }
+ \c_math_toggle_token
+ ^{ \l__chemmacros_nmr_coupling_bonds_tl }
+ \l__chemmacros_nmr_coupling_symbol_tl
+ \l__chemmacros_nmr_coupling_nuclei_tl
+ = \exp_args:Nno \SIlist { #1 } { \l__chemmacros_nmr_coupling_unit_tl }
+ \c_math_toggle_token
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+% deprecated mhName:
+\keys_define:nn { chemmacros }
+ { mhName .code:n = \chemmacros_option_deprecated:n { mhName } }
+
+% --------------------------------------------------------------------------- %
+% - phases
+\bool_new:N \l__chemmacros_phases_sub_bool
+\dim_new:N \l__chemmacros_phases_space_dim
+\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em }
+\prop_new:N \l__chemmacros_phases_prop
+\prop_new:N \l__chemmacros_phases_german_prop
+
+\keys_define:nn { chemmacros / phases }
+ {
+ pos .choice: ,
+ pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool ,
+ pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool ,
+ space .dim_set:N = \l__chemmacros_phases_space_dim
+ }
+
+\cs_new_protected:Npn \chemmacros_new_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \cs_if_free:NF #1
+ { \msg_error:nnn {chemmacros} {new-phase} {#1} }
+ \exp_args:Nx \@trnslt@declare@translation
+ { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
+ \__chemmacros_define_phase:Nx #1
+ {
+ \exp_not:N \chemmacros_translate:n
+ { phase-\l__chemmacros_tmpa_tl }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \exp_args:Nx \@trnslt@declare@translation
+ { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
+ \__chemmacros_define_phase:Nx #1
+ {
+ \exp_not:N \chemmacros_translate:n
+ { phase-\l__chemmacros_tmpa_tl }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \cs_if_exist:NF #1
+ { \msg_error:nnn {chemmacros} {renew-phase} {#1} }
+ \exp_args:Nx \@trnslt@declare@translation
+ { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
+ \__chemmacros_define_phase:Nx #1
+ {
+ \exp_not:N \chemmacros_translate:n
+ { phase-\l__chemmacros_tmpa_tl }
+ }
+ }
+
+\NewDocumentCommand \NewChemPhase { mom }
+ { \chemmacros_new_phase:Nn #1 {#3} }
+
+\NewDocumentCommand \DeclareChemPhase { mom }
+ { \chemmacros_define_phase:Nn #1 {#3} }
+
+\NewDocumentCommand \RenewChemPhase { mom }
+ { \chemmacros_renew_phase:Nn #1 {#3} }
+
+\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
+ {
+ \cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
+ \DeclareDocumentCommand #1 { o }
+ {
+ \bool_if:NTF \l__chemmacros_phases_sub_bool
+ {
+ \bool_if:NTF \l_chemformula_inside_ch_bool
+ { \chemformula_subscript:n { ( #2 \IfNoValueF {##1} {,~##1} ) } }
+ {
+ \ensuremath
+ {
+ \c_math_subscript_token
+ { \text { ( #2 \IfNoValueF {##1} {,~##1} ) } }
+ }
+ }
+ }
+ {
+ \ensuremath
+ {
+ \skip_horizontal:N \l__chemmacros_phases_space_dim
+ \text { ( #2 \IfNoValueF {##1} {,~##1} ) }
+ }
+ }
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }
+
+\NewChemPhase \sld {s}
+\NewChemPhase \lqd {l}
+\NewChemPhase \gas {g}
+\NewChemPhase \aq {aq}
+
+\cs_new_protected:Npn \chemmacros_phase:n #1
+ {
+ \bool_if:NTF \l__chemmacros_phases_sub_bool
+ { \ensuremath { \c_math_subscript_token { \text { (#1) } } } }
+ {
+ \ensuremath
+ {
+ \skip_horizontal:N \l__chemmacros_phases_space_dim
+ \text { (#1) }
+ }
+ }
+ }
+
+\NewDocumentCommand \phase { m }
+ { \chemmacros_phase:n {#1} }
+
+% --------------------------------------------------------------------------
+% reaction environments
+\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5
+ {
+ \tl_if_eq:nnT { #1 } { reaction }
+ {
+ \group_begin:
+ % we need to prevent \Hy@make@anchor from being written to the lor
+ % file:
+ \bool_if:NT \l__chemmacros_hyperref_bool
+ { \cs_set:Npn \Hy@make@anchor {} }
+ \addcontentsline { lor } { reaction }
+ {
+ \tl_use:N \l__chemmacros_reaction_lorname_tl
+ \tl_use:N \c_space_tl
+ #2 #3 #4 #5
+ \tl_use:N \g__chemmacros_reaction_description_tl
+ }
+ \tl_gclear:N \g__chemmacros_reaction_description_tl
+ \group_end:
+ }
+ }
+
+% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an
+% entry to the list of reactions even if the user redefines the reaction tag
+% this should probably be done via patching...
+\AfterPackage* { mathtools }
+ {
+ \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4
+ {
+ \@namedef{MT_tagform_#1:n}##1
+ {
+ % this is the original part:
+ \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4}
+ % this is added => this disturbs hyperref:
+ \__chemmacros_record_for_lor:nnnnn
+ { #1 } { #3 } { #2 } { ##1 } { #4 }
+ }
+ }
+ }
+
+\tl_new:N \g__chemmacros_reaction_description_tl
+
+\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1
+ {
+ \tl_if_blank:nF { #1 }
+ { \tl_gset:Nn \g__chemmacros_reaction_description_tl { : ~ #1 } }
+ }
+
+\NewDocumentCommand \AddRxnDesc { m }
+ { \chemmacros_add_reaction_description:n { #1 } }
+
+% define \listofreactions
+\tl_new:N \l__chemmacros_reaction_lorname_tl
+\tl_new:N \reactionlistname
+\tl_new:N \l__chemmacros_reaction_heading_tl
+
+\cs_new:Npn \__chemmacros_reaction_heading:n #1
+ { \l__chemmacros_reaction_heading_tl { #1 } }
+\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V }
+
+\cs_new_protected:Npn \listofreactions
+ {
+ \__chemmacros_reaction_heading:V \reactionlistname
+ \@starttoc { lor }
+ }
+
+\cs_new_protected:Npn \l@reaction #1#2
+ { \@dottedtocline { 1 } { 1.5em } { 2.3em } { #1 } { #2 } }
+
+% create tagform
+\newtagform { reaction } { \{ } { \} }
+\newcounter { chemmacros_save_reaction }
+\newcounter { reaction }
+
+% switch to reaction tags
+\cs_new_protected:Npn \__chemmacros_begin_reaction:
+ {
+ % create individual names for `hyperref':
+ \bool_if:NT \l__chemmacros_hyperref_bool
+ {
+ \cs_set:Npn \theHequation
+ { R . \theHsection . \arabic { reaction } }
+ }
+ % enable labelformat `reaction':
+ \bool_if:NT \l__chemmacros_varioref_bool
+ { \cs_set_eq:NN \p@equation \p@reaction }
+ \setcounter { chemmacros_save_reaction } { \value { equation } }
+ \setcounter { equation } { \value { reaction } }
+ \usetagform { reaction }
+ }
+
+% switch back to equation tags
+\cs_new_protected:Npn \__chemmacros_end_reaction:
+ {
+ \setcounter { reaction } { \value { equation } }
+ \setcounter { equation } { \value { chemmacros_save_reaction } }
+ }
+
+% --------------------------------------------------------------------------- %
+\bool_new:N \l__chemmacros_reactions_star_bool
+\bool_new:N \l__chemmacros_reactions_args_bool
+
+\keys_define:nn { chemmacros / reaction }
+ {
+ star .bool_set:N = \l__chemmacros_reactions_star_bool ,
+ star .default:n = true ,
+ arg .bool_set:N = \l__chemmacros_reactions_args_bool ,
+ arg .default:n = true ,
+ list-name .tl_set:N = \reactionlistname ,
+ list-entry .code:n =
+ \tl_set:Nn \l__chemmacros_reaction_lorname_tl { #1 } ,
+ list-heading .tl_set:N = \l__chemmacros_reaction_heading_tl
+ }
+
+% \DeclareChemReaction[<keyval>]{<name>}{<type>}
+\cs_new_protected:Npn \__chemmacros_define_reaction:Nnnn #1#2#3#4
+ {
+ \bool_set_false:N \l__chemmacros_reactions_star_bool
+ \bool_set_false:N \l__chemmacros_reactions_args_bool
+ \keys_set:nn { chemmacros / reaction } { #2 }
+ \bool_if:NTF \l__chemmacros_reactions_args_bool
+ {
+ #1 { #3 } [ 2 ] []
+ {
+ \__chemmacros_begin_reaction:
+ \AddRxnDesc { ##1 }
+ \begin { #4 } { ##2 }
+ \chemmacros_equation_chemformula:V \BODY
+ \end{ #4 }
+ \__chemmacros_end_reaction:
+ }
+ \bool_if:NT \l__chemmacros_reactions_star_bool
+ {
+ #1 { #3* } [ 1 ]
+ {
+ \begin { #4* } { ##1 }
+ \chemmacros_equation_chemformula:V \BODY
+ \end { #4* }
+ }
+ }
+ }
+ {
+ #1 { #3 } [ 1 ] []
+ {
+ \__chemmacros_begin_reaction:
+ \AddRxnDesc { ##1 }
+ \begin { #4 }
+ \chemmacros_equation_chemformula:V \BODY
+ \end { #4 }
+ \__chemmacros_end_reaction:
+ }
+ \bool_if:NT \l__chemmacros_reactions_star_bool
+ {
+ #1 { #3* }
+ {
+ \begin { #4* }
+ \chemmacros_equation_chemformula:V \BODY
+ \end { #4* }
+ }
+ }
+ }
+ \ignorespaces
+ }
+
+\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3
+ {
+ \cs_if_exist:cTF { #2 }
+ { \__chemmacros_define_reaction:Nnnn \RenewEnviron { #1 } { #2 } { #3 } }
+ { \__chemmacros_define_reaction:Nnnn \NewEnviron { #1 } { #2 } { #3 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_new_reaction:nnn #1#2#3
+ {
+ \cs_if_exist:cTF { #2 }
+ { \msg_error:nnx { chemmacros } { already-defined } { #2 } }
+ { \__chemmacros_define_reaction:Nnnn \NewEnviron { #1 } { #2 } { #3 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_reaction:nnn #1#2#3
+ {
+ \cs_if_exist:cTF { #2 }
+ { \__chemmacros_define_reaction:Nnnn \RenewEnviron { #1 } { #2 } { #3 } }
+ { \msg_error:nnx { chemmacros } { not-defined } { #2 } }
+ }
+
+\NewDocumentCommand \NewChemReaction { O{} m m }
+ { \chemmacros_new_reaction:nnn { #1 } { #2 } { #3 } }
+\NewDocumentCommand \RenewChemReaction { O{} m m }
+ { \chemmacros_renew_reaction:nnn { #1 } { #2 } { #3 } }
+\NewDocumentCommand \DeclareChemReaction { O{} m m }
+ { \chemmacros_declare_reaction:nnn { #1 } { #2 } { #3 } }
+\DeclareChemDeprecated \newreaction \NewChemReaction
+
+\cs_new_protected:Npn \chemmacros_equation_chemformula:n #1
+ { \chemformula_ch:nn { } { #1 } }
+\cs_generate_variant:Nn \chemmacros_equation_chemformula:n { V }
+
+% predefined:
+\NewChemReaction [ star ] { reaction } { equation }
+\NewChemReaction [ star ] { reactions } { align }
+
+% --------------------------------------------------------------------------
+% thermodynamics et.al.
+% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
+% the `chemstyle' provides it with \providecommand so it doesn't matter which
+% package defines it first
+\ProvideDocumentCommand \standardstate {}
+ { { \ensuremath { \chemmacros_standardstate: } } }
+
+\cs_new_protected:Npn \chemmacros_standardstate:
+ { \mathpalette \chemmacros_standardstate_aux: \circ }
+
+\cs_new_protected:Npn \chemmacros_standardstate_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token #1- \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ \tex_hfil:D
+ \c_math_toggle_token #1#2 \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ }
+ }
+
+\cs_new_protected:Npn \changestate
+ { \mathop{} \! \chemDelta }
+
+% --------------------------------------------------------------------------
+% \State
+\tl_new:N \l__chemmacros_State_delta_tl
+\tl_set:Nn \l__chemmacros_State_delta_tl { \changestate }
+\tl_new:N \l__chemmacros_State_exponent_tl
+\tl_set:Nn \l__chemmacros_State_exponent_tl { \standardstate }
+
+\bool_new:N \l__chemmacros_State_delta_bool
+\bool_set_true:N \l__chemmacros_State_delta_bool
+\bool_new:N \l__chemmacros_State_subscript_left_bool
+\bool_set_true:N \l__chemmacros_State_subscript_left_bool
+\bool_new:N \l__chemmacros_State_exponent_bool
+\bool_set_true:N \l__chemmacros_State_exponent_bool
+
+\keys_define:nn { chemmacros / state }
+ {
+ delta .code:n =
+ {
+ \exp_args:Nf \tl_if_eq:nnTF { #1 } { false }
+ { \bool_set_false:N \l__chemmacros_State_delta_bool }
+ {
+ \bool_set_true:N \l__chemmacros_State_delta_bool
+ \tl_set:Nn \l__chemmacros_State_delta_tl { #1 }
+ }
+ } ,
+ subscript-left .bool_set:N = \l__chemmacros_State_subscript_left_bool ,
+ subscript-left .default:n = true ,
+ exponent .code:n =
+ {
+ \exp_args:Nf \tl_if_eq:nnTF { #1 } { false }
+ { \bool_set_false:N \l__chemmacros_State_exponent_bool }
+ {
+ \bool_set_true:N \l__chemmacros_State_exponent_bool
+ \tl_set:Nn \l__chemmacros_State_exponent_tl { #1 }
+ }
+ } ,
+ exponent .default:n = \standardstate
+ }
+
+% old syntax (v1.1):
+% \State[<exp>,<Delta>,<subscript pos>]{<Symbol>}{<subscript>}
+% old syntax (v2.0):
+% \State[<keyval>]{<Symbol>}{<subscript>}
+% {<subscript>} is an optional argument!
+\cs_new_protected:Npn \chemmacros_state:nnn #1#2#3
+ {
+ \group_begin:
+ \keys_set:nn { chemmacros / state } { #1 }
+ \ensuremath
+ {
+ \bool_if:NT \l__chemmacros_State_delta_bool
+ { \tl_use:N \l__chemmacros_State_delta_tl }
+ \bool_if:NT \l__chemmacros_State_subscript_left_bool
+ { \c_math_subscript_token { \text { #3 } } }
+ #2
+ \bool_if:NF \l__chemmacros_State_subscript_left_bool
+ { \c_math_subscript_token { \text { #3 } } }
+ \bool_if:NT \l__chemmacros_State_exponent_bool
+ { ^ { \tl_use:N \l__chemmacros_State_exponent_tl } }
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_state:nnn { xnV }
+
+\NewDocumentCommand \State { s O{} m G{} }
+ {
+ \group_begin:
+ \IfBooleanT { #1 }
+ {
+ \keys_set:nn { chemmacros / state }
+ { subscript-left = false , exponent = }
+ }
+ \chemmacros_state:nnn { #2 } { #3 } { #4 }
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+\tl_new:N \l__chemmacros_thermod_subscript_left_tl
+\tl_new:N \l__chemmacros_thermod_subscript_left_default_tl
+\tl_new:N \l__chemmacros_thermod_subscript_tl
+\tl_new:N \l__chemmacros_thermod_subscript_default_tl
+\tl_new:N \l__chemmacros_thermod_unit_tl
+\tl_new:N \l__chemmacros_thermod_exponent_tl
+\tl_new:N \l__chemmacros_thermod_exponent_default_tl
+\tl_set:Nn \l__chemmacros_thermod_exponent_default_tl { \standardstate }
+\tl_new:N \l__chemmacros_thermod_delta_tl
+\tl_new:N \l__chemmacros_thermod_delta_default_tl
+\tl_set:Nn \l__chemmacros_thermod_delta_default_tl { \changestate }
+
+\bool_new:N \l__chemmacros_renewstate_bool
+\bool_new:N \l__chemmacros_state_overwrite_error_bool
+
+\keys_define:nn { chemmacros }
+ {
+ State / subscript .choice: ,
+ State / subscript / left .code:n =
+ { \tl_set:Nn \l__chemmacros_thermod_subscript_left_tl { true } } ,
+ State / subscript / right .code:n =
+ { \tl_set:Nn \l__chemmacros_thermod_subscript_left_tl { false } } ,
+ State / exponent .tl_set:N =
+ \l__chemmacros_thermod_exponent_tl ,
+ State / delta .tl_set:N =
+ \l__chemmacros_thermod_delta_tl ,
+ State / unit .tl_set:N =
+ \l__chemmacros_thermod_unit_tl ,
+ setnewstate / subscript-left .tl_set:N =
+ \l__chemmacros_thermod_subscript_left_default_tl ,
+ setnewstate / subscript .tl_set:N =
+ \l__chemmacros_thermod_subscript_default_tl ,
+ setnewstate / exponent .tl_set:N =
+ \l__chemmacros_thermod_exponent_default_tl ,
+ setnewstate / delta .tl_set:N =
+ \l__chemmacros_thermod_delta_default_tl
+ }
+
+% \NewChemState{<name>}[<keyval>]{<symbol>}{<unit>}
+\NewDocumentCommand \NewChemState { omO{}mm }
+ {
+ \bool_set_false:N \l__chemmacros_renewstate_bool
+ \bool_set_true:N \l__chemmacros_state_overwrite_error_bool
+ \__chemmacros_setnewstate_reset:
+ \IfNoValueTF { #1 }
+ { \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
+ }
+ }
+% \DeclareChemState{<name>}[<keyval>]{<symbol>}{<unit>}
+\NewDocumentCommand \DeclareChemState { omO{}mm }
+ {
+ \bool_set_false:N \l__chemmacros_renewstate_bool
+ \bool_set_false:N \l__chemmacros_state_overwrite_error_bool
+ \__chemmacros_setnewstate_reset:
+ \IfNoValueTF { #1 }
+ { \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
+ }
+ }
+% \RenewChemState{<name>}[<keyval>]{<symbol>}{<unit>}
+\NewDocumentCommand \RenewChemState { omO{}mm }
+ {
+ \bool_set_true:N \l__chemmacros_renewstate_bool
+ \bool_set_true:N \l__chemmacros_state_overwrite_error_bool
+ \__chemmacros_setnewstate_reset:
+ \IfNoValueTF { #1 }
+ { \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
+ }
+ }
+% TODO
+\cs_set_protected:Npn \setnewstate
+ {
+ \msg_warning:nnnn { chemmacros } { command-deprecated }
+ { \setnewstate } { \NewChemState }
+ \NewChemState
+ }
+\cs_set_protected:Npn \renewstate
+ {
+ \msg_warning:nnnn { chemmacros } { command-deprecated }
+ { \renewstate } { \RenewChemState }
+ \RenewChemState
+ }
+
+\cs_new_protected:Npn \__chemmacros_setnewstate_reset:
+ {
+ \tl_set:Nn \l__chemmacros_thermod_subscript_left_default_tl { true }
+ \tl_clear:N \l__chemmacros_thermod_subscript_default_tl
+ \tl_set:Nn \l__chemmacros_thermod_exponent_default_tl { \standardstate }
+ \tl_set:Nn \l__chemmacros_thermod_delta_default_tl { \changestate }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_state:nnnn #1#2#3#4
+ {
+ \keys_set:nn { chemmacros / setnewstate } { #1 }
+ \chemmacros_if_is_cs:nTF { #2 }
+ { \__chemmacros_set_state:xnn { \cs_to_str:N #2 } { #3 } { #4 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \__chemmacros_set_state:nnn { #2 } { #3 } { #4 }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_set_state:nnn #1#2#3
+ {
+ \bool_if:NT \l__chemmacros_state_overwrite_error_bool
+ {
+ \bool_if:NTF \l__chemmacros_renewstate_bool
+ {
+ \cs_if_exist:cF { #1 }
+ { \msg_error:nnx { chemmacros } { nenew-state } { #1 } }
+ }
+ {
+ \cs_if_exist:cT { #1 }
+ { \msg_error:nnx { chemmacros } { new-state } { #1 } }
+ }
+ }
+ \cs_undefine:c { chemmacros_ #1 _reset: }
+ \cs_undefine:c { c__chemmacros_ #1 _subscript_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _exponent_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _delta_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _left_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _unit_tl }
+ \cs_undefine:c { #1 }
+ \cs_undefine:c { #1 _aux_i:n }
+ \cs_undefine:c { #1 _aux_ii:n }
+ \cs_undefine:c { #1 _aux_iii:n }
+ \group_begin:
+ \tl_const:cV
+ { c__chemmacros_ #1 _subscript_tl }
+ \l__chemmacros_thermod_subscript_default_tl
+ \tl_const:cV
+ { c__chemmacros_ #1 _exponent_tl }
+ \l__chemmacros_thermod_exponent_default_tl
+ \tl_const:cV
+ { c__chemmacros_ #1 _delta_tl }
+ \l__chemmacros_thermod_delta_default_tl
+ \tl_const:cV
+ { c__chemmacros_ #1 _left_tl }
+ \l__chemmacros_thermod_subscript_left_default_tl
+ \tl_const:cn
+ { c__chemmacros_ #1 _unit_tl }
+ { #3 }
+ \cs_new_protected:cpn {chemmacros_ #1 _reset: }
+ {
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_subscript_tl
+ { c__chemmacros_ #1 _subscript_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_exponent_tl
+ { c__chemmacros_ #1 _exponent_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_delta_tl
+ { c__chemmacros_ #1 _delta_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_subscript_left_tl
+ { c__chemmacros_ #1 _left_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_unit_tl
+ { c__chemmacros_ #1 _unit_tl }
+ }
+ \cs_new_protected:cpn { #1 }
+ {
+ \use:c {chemmacros_ #1 _reset: }
+ \peek_meaning:NTF [
+ { \tl_use:c { #1 _aux_i:n } }
+ {
+ \peek_meaning:NTF (
+ { \tl_use:c { #1 _aux_ii:n } }
+ { \tl_use:c { #1 _aux_iii:n } }
+ }
+ }
+ \cs_new_protected:cpn { #1 _aux_i:n } [##1]
+ {
+ \keys_set:nn { chemmacros / State } { ##1 }
+ \peek_meaning:NTF (
+ { \tl_use:c { #1 _aux_ii:n } }
+ { \tl_use:c { #1 _aux_iii:n } }
+ }
+ \cs_new_protected:cpn { #1 _aux_ii:n } (##1)
+ {
+ \tl_set:Nn \l__chemmacros_thermod_subscript_tl { ##1 }
+ \tl_use:c { #1 _aux_iii:n }
+ }
+ \cs_new_protected:cpn { #1 _aux_iii:n } ##1
+ {
+ \ensuremath
+ {
+ \tl_if_eq:VnTF
+ \l__chemmacros_thermod_subscript_left_tl { true }
+ {
+ \chemmacros_state:xnV
+ {
+ subscript-left = true ,
+ exponent =
+ { \exp_not:V \l__chemmacros_thermod_exponent_tl } ,
+ delta =
+ { \exp_not:V \l__chemmacros_thermod_delta_tl }
+ }
+ { #2 }
+ }
+ {
+ \chemmacros_state:xnV
+ {
+ subscript-left = false ,
+ exponent =
+ { \exp_not:V \l__chemmacros_thermod_exponent_tl } ,
+ delta =
+ { \exp_not:V \l__chemmacros_thermod_delta_tl }
+ }
+ { #2 }
+ }
+ \l__chemmacros_thermod_subscript_tl
+ =
+ \exp_args:NnV \SI { ##1 } \l__chemmacros_thermod_unit_tl
+ }
+ }
+ \group_end:
+ \ignorespaces
+ }
+\cs_generate_variant:Nn \__chemmacros_set_state:nnn { x }
+
+% predefined:
+\NewChemState \Enthalpy {H} {\kilo\joule\per\mole}
+\NewChemState \Entropy [ delta=false, subscript-left=false ]
+ {S} {\joule\per\kelvin\per\mole}
+\NewChemState \Gibbs {G} {\kilo\joule\per\mole}
+
+% --------------------------------------------------------------------------
+% Newman projections
+\fp_new:N \l__chemmacros_newman_rel_angle_fp
+\fp_zero:N \l__chemmacros_newman_rel_angle_fp
+\fp_new:N \l__chemmacros_newman_tmp_angle_fp
+\fp_new:N \l__chemmacros_newman_abs_angle_fp
+\fp_zero:N \l__chemmacros_newman_abs_angle_fp
+\fp_new:N \l__chemmacros_newman_scale_fp
+\fp_set:Nn \l__chemmacros_newman_scale_fp { 1 }
+\fp_new:N \l__chemmacros_newman_x_fp
+\fp_new:N \l__chemmacros_newman_y_fp
+
+\tl_new:N \l__chemmacros_newman_tikz_ring_tl
+\tl_new:N \l__chemmacros_newman_tikz_front_tl
+\tl_new:N \l__chemmacros_newman_tikz_back_tl
+
+\bool_new:N \l__chemmacros_newman_tikz_back_bool
+
+\keys_define:nn { chemmacros / newman }
+ {
+ ring .tl_set:N = \l__chemmacros_newman_tikz_ring_tl ,
+ atoms .tl_set:N = \l__chemmacros_newman_tikz_front_tl ,
+ back-atoms .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_newman_tikz_back_bool
+ \tl_set:Nn \l__chemmacros_newman_tikz_back_tl { #1 }
+ } ,
+ scale .fp_set:N = \l__chemmacros_newman_scale_fp ,
+ scale .default:n = 1 ,
+ angle .fp_set:N = \l__chemmacros_newman_abs_angle_fp ,
+ angle .default:n = 0
+ }
+
+% \newman[<keyval>](<angle>){<1>,<2>,<3>,<4>,<5>,<6>}
+\NewDocumentCommand \newman { o d() > { \SplitArgument { 5 } { , } } m }
+ {
+ \group_begin:
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / newman } { #1 } }
+ \IfNoValueTF { #2 }
+ { \chemmacros_newman_atoms:nnnnnnn { } #3 }
+ { \chemmacros_newman_atoms:nnnnnnn { #2 } #3 }
+ \group_end:
+ }
+
+% place atoms:
+% #1: angle
+% #2 - #7: atoms
+\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7
+ {
+ \tl_if_blank:nTF { #1 }
+ {
+ \fp_set_eq:NN
+ \l__chemmacros_newman_rel_angle_fp
+ \l__chemmacros_newman_abs_angle_fp
+ }
+ { \fp_set:Nn \l__chemmacros_newman_rel_angle_fp { #1 } }
+ \chemmacros_tikz_picture:xn
+ {
+ scale = \fp_to_tl:N \l__chemmacros_newman_scale_fp ,
+ chemmacros_newman_atom_front / .style =
+ {
+ inner~sep=0pt,
+ outer~sep=0pt,
+ \tl_use:N \l__chemmacros_newman_tikz_front_tl
+ },
+ chemmacros_newman_atom_back / .style =
+ {
+ inner~sep=0pt,
+ outer~sep=0pt,
+ \bool_if:NTF \l__chemmacros_newman_tikz_back_bool
+ { \tl_use:N \l__chemmacros_newman_tikz_back_tl }
+ { \tl_use:N \l__chemmacros_newman_tikz_front_tl }
+ }
+ }
+ {
+ \chemmacros_tikz_draw:f
+ { \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
+ (0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ;
+ \chemmacros_newman_back_node:nn
+ { 30 }
+ { \IfNoValueF { #6 } { #6 } }
+ \chemmacros_newman_back_node:nf
+ { 150 }
+ { \IfNoValueF { #7 } { #7 } }
+ \chemmacros_newman_back_node:nf
+ { 270 }
+ { \IfNoValueF { #5 } { #5 } }
+ \chemmacros_newman_front_node:nf
+ { 90 }
+ { \IfNoValueF { #2 } { #2 } }
+ \chemmacros_newman_front_node:nf
+ { 210 }
+ { \IfNoValueF { #3 } { #3 } }
+ \chemmacros_newman_front_node:nf
+ { 330 }
+ { \IfNoValueF { #4 } { #4 } }
+ }
+ }
+
+% provide cartesian coordiantes from polar coordinates
+% #1: fp variable for x
+% #2: fp variable for y
+% #3: angle
+% #4: radius
+\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4
+ {
+ \fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x
+ \fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y
+ }
+
+% place back nodes
+\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2
+ {
+ \group_begin:
+ \fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 }
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { \l__chemmacros_newman_rel_angle_fp }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_draw:f
+ { \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
+ (
+ 15 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 15 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ --
+ (
+ 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ ) ;
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { \l__chemmacros_newman_rel_angle_fp }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_node:f
+ {
+ chemmacros_newman_atom_back,
+ anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp
+ }
+ at
+ (
+ 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ { #2 } ;
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_newman_back_node:nn { nf }
+
+% place front nodes:
+\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2
+ {
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { #1 }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_draw:f
+ { \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
+ (0pt,0pt) -- ++
+ (
+ 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ ) ;
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { #1 }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_node:f
+ { chemmacros_newman_atom_front, anchor = -180 + #1 }
+ at
+ (
+ 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ { #2 } ;
+ }
+\cs_generate_variant:Nn \chemmacros_newman_front_node:nn { nf }
+
+% --------------------------------------------------------------------------
+% \orbital[<keyval>]{<type>}
+% variables:
+\bool_new:N \l__chemmacros_orbital_type_s_bool
+\bool_new:N \l__chemmacros_orbital_type_p_bool
+\bool_new:N \l__chemmacros_orbital_type_sp_bool
+\bool_new:N \l__chemmacros_orbital_type_sptwo_bool
+\bool_new:N \l__chemmacros_orbital_type_spthree_bool
+\bool_new:N \l__chemmacros_orbital_s_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_s_phase_bool
+\bool_new:N \l__chemmacros_orbital_p_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_p_phase_bool
+\bool_new:N \l__chemmacros_orbital_sp_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool
+\bool_new:N \l__chemmacros_orbital_sptwo_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool
+\bool_new:N \l__chemmacros_orbital_spthree_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool
+\bool_new:N \l__chemmacros_orbital_p_half_bool
+\bool_new:N \l__chemmacros_orbital_overlay_bool
+\bool_new:N \l__chemmacros_orbital_opacity_bool
+
+\tl_new:N \l__chemmacros_orbital_s_color_tl
+\tl_set:Nn \l__chemmacros_orbital_s_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_s_phase_color_tl
+\tl_new:N \l__chemmacros_orbital_p_color_tl
+\tl_set:Nn \l__chemmacros_orbital_p_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_p_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_p_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sp_color_tl
+\tl_set:Nn \l__chemmacros_orbital_sp_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_sp_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sp_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sptwo_color_tl
+\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_sptwo_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sptwo_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_spthree_color_tl
+\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_spthree_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_spthree_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_s_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_s_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_p_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_p_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_sp_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_sptwo_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_spthree_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl { 1 }
+
+\fp_new:N \l__chemmacros_orbital_angle_fp
+\fp_set:Nn \l__chemmacros_orbital_angle_fp { 90 }
+\fp_new:N \l__chemmacros_orbital_opacity_fp
+\fp_set:Nn \l__chemmacros_orbital_opacity_fp { 0.5 }
+
+\cs_new:Npn \__chemmacros_orbital_options:
+ {
+ \__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: ,
+ inner~sep=0 , outer~sep=0 , line~width=.2pt ,
+ rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } ,
+ baseline ,
+ minimum~size = 0
+ }
+
+\cs_new:Npn \__chemmacros_orbital_overlay:
+ { \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } }
+
+\cs_new:Npn \__chemmacros_orbital_opacity:
+ {
+ \bool_if:NT \l__chemmacros_orbital_opacity_bool
+ { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } }
+ }
+
+% --------------------------------------------------------------------------
+% s-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_s:
+ {
+ \bool_set_true:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / s }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_s_scale_tl ,
+ color .tl_set:N = \l__chemmacros_orbital_s_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / s } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_s_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_s_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 }
+ }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn{ \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shade:f
+ { ball~color = \l__chemmacros_orbital_s_phase_color_tl }
+ (0pt,0pt) circle (\l__chemmacros_orbital_s_scale_tl * .6em) ;
+ }
+ }
+
+% --------------------------------------------------------------------------
+% p-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_p:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / p }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_p_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_p_color_tl ,
+ half .bool_set:N = \l__chemmacros_orbital_p_half_bool ,
+ half .default:n = true
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / p } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_p_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_p_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_p_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_p_scale_tl * 2em ,
+ \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_p_scale_tl * 2em ,
+ \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \bool_if:NF \l__chemmacros_orbital_p_half_bool
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_p_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_p_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_p_scale_tl * 2em ,
+ - \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_p_scale_tl * 2em ,
+ - \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_sp:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / sp }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_sp_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_sp_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / sp } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_sp_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sp_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sp_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sp_scale_tl * 2em ,
+ \l__chemmacros_orbital_sp_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sp_scale_tl * 2em ,
+ \l__chemmacros_orbital_sp_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sp_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sp_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sp_scale_tl * .6em ,
+ - \l__chemmacros_orbital_sp_scale_tl * .6em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sp_scale_tl * .6em ,
+ - \l__chemmacros_orbital_sp_scale_tl * .6em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp2-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / sp2 }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_sptwo_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_sptwo_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / sp2 } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sptwo_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sptwo_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sptwo_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sptwo_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp3-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_spthree:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / sp3 }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_spthree_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_spthree_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / sp3 } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_spthree_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_spthree_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_spthree_scale_tl * 2em ,
+ \l__chemmacros_orbital_spthree_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_spthree_scale_tl * 2em ,
+ \l__chemmacros_orbital_spthree_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_spthree_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_spthree_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em ,
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_spthree_scale_tl * 1em ,
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% main command
+\keys_define:nn { chemmacros / orbital }
+ {
+ overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool ,
+ overlay .default:n = true ,
+ opacity .code:n =
+ {
+ \fp_compare:nTF { #1 = 1 }
+ { \bool_set_false:N \l__chemmacros_orbital_opacity_bool }
+ { \bool_set_true:N \l__chemmacros_orbital_opacity_bool }
+ \fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 }
+ }
+ }
+
+\keys_define:nn { chemmacros / orbital / type }
+ {
+ s .code:n = { \__chemmacros_orbital_type_s: } ,
+ p .code:n = { \__chemmacros_orbital_type_p: } ,
+ sp .code:n = { \__chemmacros_orbital_type_sp: } ,
+ sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } ,
+ sp3 .code:n = { \__chemmacros_orbital_type_spthree: }
+ }
+
+\cs_new_protected:Npn \chemmacros_orbital:n #1
+ {
+ \bool_if:NT \l__chemmacros_orbital_type_s_bool
+ { \__chemmacros_orbital_s_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_p_bool
+ { \__chemmacros_orbital_p_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_sp_bool
+ { \__chemmacros_orbital_sp_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool
+ { \__chemmacros_orbital_sptwo_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_spthree_bool
+ { \__chemmacros_orbital_spthree_draw:n { #1 } }
+ }
+
+\NewDocumentCommand \orbital { o m }
+ {
+ \group_begin:
+ \keys_set:nn { chemmacros / orbital / type } { #2 }
+ \IfNoValueTF { #1 }
+ { \chemmacros_orbital:n { } }
+ { \chemmacros_orbital:n { #1 } }
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+% arrow tips for electron movement
+\dim_new:N \l__chemmacros_el_length_dim
+
+% full tip for pairs
+\pgfarrowsdeclare { el } { el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { .3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto
+ { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { -.3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip on the left
+\pgfarrowsdeclare { left~el } { left~el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { .3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip in the right
+\pgfarrowsdeclare { right~el } { right~el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { -.3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% --------------------------------------------------------------------------
+% setup
+\NewDocumentCommand \chemsetup { o m }
+ {
+ \IfNoValueTF { #1 }
+ { \keys_set:nn { chemmacros } { #2 } }
+ {
+ \tl_if_eq:nnTF { #1 } { chemformula }
+ { \setchemformula { #2 } }
+ { \keys_set:nn { chemmacros / #1 } { #2 } }
+ }
+ \ignorespaces
+ }
+
+
+% --------------------------------------------------------------------------
+% hyperref support
+% ?? unsure about adding IUPAC commands
+\AfterPackage* { hyperref }
+ {
+ \pdfstringdefDisableCommands
+ {
+ % \cs_set:Npn \- { - } % maybe not a good idea...
+ \cs_set:Npn \| { }
+ \cs_set:Npn \pH { pH }
+ \cs_set:Npn \pOH { pOH }
+ \cs_set:Npn \iupac #1 { #1 }
+ \cs_set:Npn \cip #1 { (#1) }
+ \cs_set:Npn \cis { cis }
+ \cs_set:Npn \trans { trans }
+ \cs_set:Npn \tert { tert }
+ \cs_set:Npn \ortho { o }
+ \cs_set:Npn \meta { m }
+ \cs_set:Npn \para { p }
+ \cs_set:Npn \syn { syn }
+ \cs_set:Npn \anti { anti }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% language support -- provided through `translations'
+% equilibrium constants:
+\DeclareTranslationFallback {K-acid} {\mathrm{a}}
+\DeclareTranslation{German} {K-acid} {\mathrm{s}}
+\DeclareTranslation{Dutch} {K-acid} {\mathrm{z}}
+
+\DeclareTranslationFallback {K-base} {\mathrm{b}}
+
+\DeclareTranslationFallback {K-water} {\mathrm{w}}
+
+% phases:
+\DeclareTranslation{German}{phase-sld}{ f }
+\DeclareTranslation{German}{phase-lqd}{ f{}l }
+% list of reactions:
+\DeclareTranslationFallback {list-of-reactions} { List~ of~ reactions }
+\DeclareTranslation{English} {list-of-reactions} { List~ of~ reactions }
+\DeclareTranslation{German} {list-of-reactions} { Reaktionsverzeichnis }
+\DeclareTranslation{Italian} {list-of-reactions} { Elenco~ delle~ reazioni }
+\DeclareTranslation{French} {list-of-reactions} { Table~ des~ r\'eactions }
+\DeclareTranslation{Dutch} {list-of-reactions} { Lijst~ van~ reacties }
+%
+\DeclareTranslationFallback {reaction} { Reaction }
+\DeclareTranslation{English} {reaction} { Reaction }
+\DeclareTranslation{German} {reaction} { Reaktion }
+\DeclareTranslation{Italian} {reaction} { Reazione }
+\DeclareTranslation{French} {reaction} { R\'eaction }
+\DeclareTranslation{Dutch} {reaction} { Reactie }
+
+\tl_set:Nn \l__chemmacros_reaction_lorname_tl
+ { \chemmacros_translate:n {reaction} }
+\tl_set:Nn \reactionlistname
+ { \chemmacros_translate:n {list-of-reactions} }
+
+\tex_endinput:D
+
+% --------------------------------------------------------------------------
+Version history
+2015/08/29 - version 5.0 - integration as v4.7 into v5.0 of chemmacros for
+ backwards compatibility
+ - fix typo in \l_chemformula_formal_charges_bool
+ - remove \tl_to_lowercase:n
+
+% --------------------------------------------------------------------------- %
+% TODO:
+- add d-orbitals
+- make electron movement arrow tips (`el', `left el' and `right el') public
+- phase commands with arguments (see http://texwelt.de/wissen/fragen/9264)
+
diff --git a/macros/latex/contrib/chemmacros/chemmacros5.sty b/macros/latex/contrib/chemmacros/chemmacros5.sty
new file mode 100644
index 0000000000..6c267fe42c
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros5.sty
@@ -0,0 +1,325 @@
+% --------------------------------------------------------------------------
+% the CHEMMACROS package
+%
+% comprehensive support for typesetting chemistry documents
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+% The chemmacros package consists of the following files
+% - chemmacros.sty, chemmacros4.sty, chemmacros5.sty,
+% - chemmacros_en.tex, chemmacros_en.pdf,
+% - quite a number of module files following the naming scheme
+% chemmacros.module.*.code.tex
+% - README
+ % --------------------------------------------------------------------------
+\RequirePackage{expl3,xparse,l3keys2e}
+\ExplSyntaxOn
+
+% --------------------------------------------------------------------------
+% package information:
+\ProvidesExplPackage
+ {chemmacros5}
+ {\c_chemmacros_date_tl}
+ {\c_chemmacros_version_tl}
+ {\c_chemmacros_info_tl \c_space_tl (CN)}
+
+% --------------------------------------------------------------------------
+\msg_new:nnn {chemmacros} {package-option}
+ {
+ Unknown~ option~ `#1'!~ Since~ v5.0~ chemmacros~ has~ no~ package~
+ options~ any~ more!
+ }
+
+\msg_new:nnn {chemmacros} {module-not-available}
+ {
+ The~ module~ `#1'~ is~ only~ available~ in~ compatibility~ mode~ #2~ or~
+ higher.
+ }
+
+\cs_generate_variant:Nn \msg_warning:nnn { nnV }
+
+\keys_define:nn {chemmacros/package-options}
+ {
+ compatibility .code:n = ,
+ unknown .code:n =
+ \msg_warning:nnV {chemmacros} {package-option} \CurrentOption
+ }
+
+\ProcessKeysPackageOptions {chemmacros/package-options}
+
+% --------------------------------------------------------------------------
+% messages:
+\msg_new:nnn {chemmacros} {module-missing}
+ {
+ You've~ requested~ the~ chemmacros~ module~ `#1'~ but~ it~ appears~ to~
+ be~ missing~ on~ your~ system.~ Maybe~ you've~ misspelled~ the~ name?~
+ Loading~ the~ module~ will~ abort~ \msg_line_context:
+ }
+
+\msg_new:nnn {chemmacros} {loading-module}
+ {
+ (chemmacros) \c_space_tl \c_space_tl \c_space_tl \c_space_tl
+ Loading~ module~ `#1'...
+ }
+
+% --------------------------------------------------------------------------
+% variants of kernel functions:
+\cs_generate_variant:Nn \tl_if_eq:nnTF { xx , V }
+\cs_generate_variant:Nn \seq_set_split:Nnn { Nnx }
+\cs_generate_variant:Nn \prop_item:Nn { NV }
+\cs_generate_variant:Nn \seq_item:Nn { cV }
+\cs_generate_variant:Nn \int_to_arabic:n { V }
+\cs_generate_variant:Nn \tl_replace_once:Nnn { NnV }
+\cs_generate_variant:Nn \prop_gput:Nnn { cxx , NVf }
+\cs_generate_variant:Nn \msg_error:nnn { nnV }
+\cs_generate_variant:Nn \msg_warning:nnn { nnV }
+\cs_generate_variant:Nn \msg_warning:nnnn { nnV }
+\cs_generate_variant:Nn \vbox_set:Nn { NV }
+\cs_generate_variant:Nn \keys_define:nn { x }
+\cs_generate_variant:Nn \keys_set:nn { x , nx }
+
+% --------------------------------------------------------------------------
+% temporary variables:
+\tl_new:N \l__chemmacros_tmpa_tl
+\tl_new:N \l__chemmacros_tmpb_tl
+\tl_new:N \l__chemmacros_tmpc_tl
+\tl_new:N \l__chemmacros_tmpd_tl
+
+\bool_new:N \l__chemmacros_tmpa_bool
+\bool_new:N \l__chemmacros_tmpb_bool
+\bool_new:N \l__chemmacros_tmpc_bool
+
+\dim_new:N \l__chemmacros_tmpa_dim
+\dim_new:N \l__chemmacros_tmpb_dim
+\dim_new:N \l__chemmacros_tmpc_dim
+
+\seq_new:N \l__chemmacros_tmpa_seq
+\seq_new:N \l__chemmacros_tmpb_seq
+\seq_new:N \l__chemmacros_tmpc_seq
+
+\int_new:N \l__chemmacros_tmpa_int
+\int_new:N \l__chemmacros_tmpb_int
+\int_new:N \l__chemmacros_tmpc_int
+
+\box_new:N \l__chemmacros_tmpa_box
+\box_new:N \l__chemmacros_tmpb_box
+\box_new:N \l__chemmacros_tmpc_box
+
+\clist_new:N \l__chemmacros_tmpa_clist
+\clist_new:N \l__chemmacros_tmpb_clist
+\clist_new:N \l__chemmacros_tmpc_clist
+
+% --------------------------------------------------------------------------
+% module mechanism:
+\tl_const:Nn \c__chemmacros_module_extension_tl {code.tex}
+\tl_const:Nn \c__chemmacros_module_prefix_tl {chemmacros.module}
+
+\seq_new:N \g__chemmacros_loaded_modules_seq
+\prop_new:N \g__chemmacros_loaded_modules_prop
+
+\cs_new_protected:Npn \chemmacros_load_modules:n #1
+ { \clist_map_inline:nn {#1} { \chemmacros_load_module:n {##1} } }
+
+\cs_new_protected:Npn \chemmacros_load_module:n #1
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { \tl_trim_spaces:n {#1} }
+ \__chemmacros_load_module:V \l__chemmacros_tmpa_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_load_module:n #1
+ {
+ \chemmacros_if_module_loaded:nF {#1}
+ {
+ \chemmacros_if_module_exist:nTF {#1}
+ {
+ \__chemmacros_use_module_hook:nn {#1} {before}
+ \msg_log:nnn {chemmacros} {loading-module} {#1}
+ \@onefilewithoptions
+ {\c__chemmacros_module_prefix_tl.#1}[][]
+ \c__chemmacros_module_extension_tl
+ \__chemmacros_use_module_hook:nn {#1} {after}
+ }
+ { \msg_error:nnn {chemmacros} {module-missing} {#1} }
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_load_module:n { V }
+
+\prg_new_conditional:Npnn \chemmacros_if_module_loaded:n #1 {p,T,F,TF}
+ {
+ \seq_if_in:NnTF \g__chemmacros_loaded_modules_seq {#1}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_module_exist:n #1 {p,T,F,TF}
+ {
+ \file_if_exist:nTF
+ {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+% --------------------------------------------------------------------------
+\ChemCompatibilityFrom{5.1}
+% module hooks:
+% #1: module
+% #2: code
+\cs_new_protected:Npn \chemmacros_after_module:nn #1#2
+ {
+ \chemmacros_if_module_loaded:nTF {#1}
+ {#2}
+ { \__chemmacros_add_to_module_hook:nnn {#1} {after} {#2} }
+ }
+
+% #1: module
+% #2: code
+\cs_new_protected:Npn \chemmacros_before_module:nn #1#2
+ {
+ \chemmacros_if_module_loaded:nF {#1}
+ { \__chemmacros_add_to_module_hook:nnn {#1} {before} {#2} }
+ }
+\EndChemCompatibility
+
+% #1: module
+% #2: hook name
+% #3: code
+\cs_new_protected:Npn \__chemmacros_add_to_module_hook:nnn #1#2#3
+ {
+ \chemmacros_if_module_loaded:nF {#1}
+ {
+ \tl_if_exist:cF {g__chemmacros_module_#1_#2_hook_tl}
+ { \tl_new:c {g__chemmacros_module_#1_#2_hook_tl} }
+ \tl_gput_right:cn {g__chemmacros_module_#1_#2_hook_tl} {#3}
+ }
+ }
+
+% #1: module
+% #2: hook name
+\cs_new_protected:Npn \__chemmacros_use_module_hook:nn #1#2
+ {
+ \tl_if_exist:cT {g__chemmacros_module_#1_#2_hook_tl}
+ {
+ \tl_use:c {g__chemmacros_module_#1_#2_hook_tl}
+ \tl_gclear:c {g__chemmacros_module_#1_#2_hook_tl}
+ }
+ }
+
+% --------------------------------------------------------------------------
+\cs_new_protected:Npn \__chemmacros_module:nnnn #1#2#3#4
+ {
+ \chemmacros_if_compatibility:nnF {>=} {#4}
+ {
+ \msg_warning:nnnn {chemmacros} {module-not-available} {#2} {#4}
+ \tex_endinput:D
+ }
+ \seq_gput_right:Nn \g__chemmacros_loaded_modules_seq {#2}
+ \prop_gput:Nnn \g__chemmacros_loaded_modules_prop {#2} {#3}
+ \ProvidesFile
+ {\c__chemmacros_module_prefix_tl.#2.\c__chemmacros_module_extension_tl}
+ [
+ \c_chemmacros_date_tl
+ \c_space_tl
+ v \c_chemmacros_version_tl
+ \c_space_tl
+ chemmacros~ module~ `#2'~ #3
+ ]
+ \bool_if:nF {#1} { \ExplSyntaxOn }
+ }
+
+% define a chemmacros module:
+% standard modules are written in the expl3 programming environment, the
+% starred version only uses a 2e programming environment, i.e., with @ as a
+% letter
+% #1: boolean
+% #2: name
+% #3: description
+\NewDocumentCommand \ChemModule {smmO{5.0}}
+ { \__chemmacros_module:nnnn {#1} {#2} {#3} {#4} }
+
+% --------------------------------------------------------------------------
+% command for loading modules:
+\NewDocumentCommand \usechemmodule {m} { \chemmacros_load_modules:n {#1} }
+
+% --------------------------------------------------------------------------
+% load default modules:
+\chemmacros_load_modules:n
+ {
+ % required modules:
+ base,
+ errorcheck,
+ lang, greek,
+ chemformula,
+ % preloaded modules:
+ acid-base,
+ symbols,
+ charges,
+ particles,
+ phases ,
+ nomenclature
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+% --------------------------------------------------------------------------
+Modules: (* = preloaded)
+ - internal modules:
+ - base *
+ - errorcheck *
+ - lang *
+ - greek *
+ - chemformula *
+ - tikz
+ - user modules:
+ - acid-base *
+ - all
+ - charges *
+ - isotopes
+ - mechanisms
+ - newman
+ - nomenclature *
+ - orbital
+ - particles *
+ - phases *
+ - reactions
+ - redox
+ - scheme
+ - spectroscopy
+ - symbols *
+ - thermodynamics
+ - units
+ - xfrac
+
+% --------------------------------------------------------------------------
+Version history
+2015/08/29 - initial release v5.0
+2015/09/23 - add module hooks `before' and `after'
+ - allow to give minimal compatibility version to a module: this
+ should be the first version when a module is published and
+ shouldn't be changed any more; loading the corresponding module
+ will abort when compatibility is too low
+ - store loaded modules in a seq and in a prop
+2015/10/14 - bug fix in the module hook mechanism
+ - bug fix in \chemmacros_if_module_loaded:n
+ - new `errorcheck' module
diff --git a/macros/latex/contrib/chemmacros/chemmacros_en.pdf b/macros/latex/contrib/chemmacros/chemmacros_en.pdf
new file mode 100644
index 0000000000..0f621ee561
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros_en.pdf
Binary files differ
diff --git a/macros/latex/contrib/chemmacros/chemmacros_en.tex b/macros/latex/contrib/chemmacros/chemmacros_en.tex
new file mode 100644
index 0000000000..d4928256f3
--- /dev/null
+++ b/macros/latex/contrib/chemmacros/chemmacros_en.tex
@@ -0,0 +1,3711 @@
+% !arara: pdflatex
+% !arara: biber
+% arara: pdflatex: { action: nonstopmode }
+% arara: pdflatex: { action: nonstopmode }
+% --------------------------------------------------------------------------
+% the CHEMMACROS package
+%
+% comprehensive support for typesetting chemistry documents
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.com/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2017 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\documentclass[load-preamble+]{cnltx-doc}
+\usepackage[utf8]{inputenc}
+\usepackage[compatibility=newest]{chemmacros}
+\setcnltx{
+ package = {chemmacros},
+ info = {comprehensive support for typesetting chemistry documents},
+ url = https://github.com/cgnieder/chemmacros ,
+ authors = Clemens Niederberger ,
+ email = contact@mychemistry.eu ,
+ abstract = {%
+ \centering
+ \includegraphics{chemmacros-logo.pdf}
+ \par
+ } ,
+ quote-format = \small\biolinumLF ,
+ add-cmds = {
+ abinitio, activatechemgreekmapping, AddRxnDesc, anti, aq, aqi,
+ ba, bond, bridge,
+ cd, ch, changechemgreeksymbol, charrow, chcpd, chemabove, chemalpha,
+ chembeta, ChemCleverefSupport, chemdelta, chemDelta,
+ ChemFancyrefSupport, chemformula@bondlength, chemgamma, ChemModule,
+ chemomega, chemphi, chemPhi, chemsetup, chlewis, chname , cip, cis, ch,
+ CNMR,
+ data, DeclareChemArrow, DeclareChemBond, DeclareChemBondAlias,
+ DeclareChemCharge, DeclareChemEqConstant, declarechemgreekmapping,
+ DeclareChemIUPAC, DeclareChemIUPACShorthand, DeclareChemLatin,
+ DeclareChemNMR, DeclareChemNucleophile, DeclareChemPartialCharge,
+ DeclareChemParticle, DeclareChemPhase, DeclareChemReaction,
+ DeclareChemState,
+ delm, delp, Delta, dexter, Dfi,
+ el, ElPot, endo, entgegen, Enthalpy, enthalpy, entropy,
+ fdelm, fdelp, fmch, fminus, fpch, fplus, fscrm, fscrp,
+ gas, ghs, ghslistall, ghspic, gibbs, gram,
+ hapto, HNMR, Helmholtz, hydrogen,
+ IfChemCompatibilityF, IfChemCompatibilityT, IfChemCompatibilityTF, insitu,
+ invacuo, isotope, iupac,
+ Ka, Kb, Kw,
+ laevus, Lfi, listofreactions, lqd,
+ makepolymerdelims, mch, mega, meta, mhName,
+ NewChemArrow, NewChemBond, NewChemBondAlias,
+ NewChemCharge, NewChemEqConstant, newchemgreekmapping, NewChemIUPAC,
+ NewChemIUPACShorthand, NewChemLatin, NewChemMacroset, NewChemNMR,
+ NewChemNucleophile, NewChemPartialCharge, NewChemParticle, NewChemPhase,
+ NewChemReaction, NewChemState,
+ newman, nitrogen, NMR, Nu, Nuc,
+ orbital, ortho, ox, OX, oxygen,
+ para, pch, per, pH, phase, phosphorus, photon, pKa, pKb, pOH, pos,
+ positron, Pot, ProvideChemArrow, ProvideChemBond, ProvideChemCharge,
+ ProvideChemEqConstant, ProvideChemIUPAC, ProvideChemIUPACShorthand,
+ ProvideChemLatin, ProvideChemNMR, ProvideChemNucleophile,
+ ProvideChemPartialCharge, ProvideChemParticle, ProvideChemPhase,
+ ProvideChemReaction,
+ ProvideChemState, prt,
+ Rad, redox, RemoveChemIUPACShorthand, RenewChemArrow, RenewChemBond,
+ RenewChemCharge, RenewChemEqConstant, renewchemgreekmapping,
+ RenewChemIUPAC, RenewChemIUPACShorthand, RenewChemLatin, RenewChemNMR,
+ RenewChemNucleophile, RenewChemPartialCharge, RenewChemParticle,
+ RenewChemPhase, RenewChemState,
+ Sf, scrm, scrp, second, selectchemgreekmapping, setchemformula,
+ ShowChemArrow, ShowChemBond, sld, Sod, state, sulfur,
+ trans,
+ usechemmodule,
+ val,
+ zusammen
+ } ,
+ add-silent-cmds = {
+ addplot,
+ bottomrule,
+ cancel, cdot, ce, cee, celsius, centering, chemfig, chemname, clap,
+ cnsetup, code, color, cstack, cstsetup,
+ DeclareInstance, DeclareSIUnit, definecolor, draw,
+ electronvolt, endtikzpicture,
+ footnotesize,
+ glqq, grqq,
+ hertz, hspace,
+ includegraphics, intertext, IUPAC,
+ joule,
+ kelvin, kilo,
+ latin, lc, lewis, Lewis, liquid, ltn,
+ metre, midrule, milli, mmHg, mole,
+ nano, nicefrac, num, numrange,
+ ominus, oplus,
+ percent, pgfarrowsdeclarealias, pgfarrowsrenewalias,
+ renewtagform, rightarrow,
+ sample, scriptscriptstyle, setatomsep, setbondoffset, sfrac, shade,
+ shadedraw, shorthandoff, si, SI, sisetup, square, subsection,
+ textcolor, textendash, textsuperscript, tikz, tikzpicture, tiny, toprule,
+ upbeta, upeta, upgamma, usetikzlibrary,
+ volt, vphantom, vspave,
+ xspace,
+ z@, z@skip
+ } ,
+ index-setup = { othercode = \footnotesize , level = \section } ,
+ makeindex-setup = { columns = 2 , columnsep = 1em }
+}
+
+\usepackage{booktabs,array,longtable}
+
+\usepackage{chemfig,cancel,varioref,csquotes}
+
+\usepackage[
+ a4paper,
+ top = .1\paperheight,
+ bottom = .1\paperheight,
+ left = .2\paperwidth,
+ right = .1\paperwidth
+]{geometry}
+
+
+\expandafter\def\csname libertine@figurestyle\endcsname{LF}
+\usepackage[libertine]{newtxmath}
+\expandafter\def\csname libertine@figurestyle\endcsname{OsF}
+
+\usepackage[biblatex]{embrac}
+\ChangeEmph{[}[,.02em]{]}[.055em,-.08em]
+\ChangeEmph{(}[-.01em,.04em]{)}[.04em,-.05em]
+
+\usepackage[accsupp]{acro}
+\acsetup{
+ long-format = \scshape ,
+ short-format = \scshape
+}
+\DeclareAcronym{ghs}{
+ short = ghs ,
+ long = Globally Harmonized System of Classification and Labelling of
+ Chemicals ,
+ pdfstring = GHS ,
+ accsupp = GHS
+}
+\DeclareAcronym{eu}{
+ short = EU ,
+ long = European Union ,
+ pdfstring = EU ,
+ accsupp = EU
+}
+\DeclareAcronym{iupac}{
+ short = iupac ,
+ long = International Union of Pure and Applied Chemistry ,
+ pdfstring = IUPAC ,
+ accsupp = IUPAC
+}
+\DeclareAcronym{UN}{
+ short = un ,
+ long = United Nations ,
+ pdfstring = UN ,
+ accsupp = UN
+}
+\DeclareAcronym{dvi}{
+ short = dvi ,
+ long = device independent file format ,
+ pdfstring = DVI ,
+ accsupp = DVO
+}
+\DeclareAcronym{pdf}{
+ short = pdf ,
+ long = portable document file ,
+ pdfstring = PDF ,
+ accsupp = PDF
+}
+\DeclareAcronym{id}{
+ short = id ,
+ long = identification string ,
+ pdfstring = ID ,
+ accsupp = ID
+}
+
+\chemsetup{
+ modules = {all,polymers} ,
+ greek = newtx ,
+ formula = chemformula ,
+ chemformula/format = \libertineLF
+}
+
+\usepackage{siunitx}
+
+\sisetup{
+ detect-mode=false,
+ mode=text,
+ text-rm=\libertineLF
+}
+
+\usepackage{filecontents}
+
+\defbibheading{bibliography}{\section{References}}
+\addbibresource{\jobname.bib}
+\begin{filecontents*}{\jobname.bib}
+@book{iupac:greenbook,
+ author = {E. Richard Cohan and Tomislav Cvita\v{s} and Jeremy G. Frey and
+ Bertil Holmstr\"om and Kozo Kuchitsu and Roberto Marquardt and Ian Mills and
+ Franco Pavese and Martin Quack and J\"urgen Stohner and Herbert L. Strauss and
+ Michio Takami and Anders J Thor} ,
+ title = {``Quantities, Symbols and Units in Physical Chemistry'', \acs{iupac}
+ Green Book} ,
+ shorttitle = {The \acs{iupac} Green Book} ,
+ sorttitle = {Quantities, Symbols and Units in Physical Chemistry} ,
+ indexsorttitle = {Quantities, Symbols and Units in Physical Chemistry} ,
+ edition = {3rd Edition. 2nd Printing} ,
+ year = {2008} ,
+ publisher = {\acs{iupac} \&\ RSC Publishing, Cambridge}
+}
+@book{iupac:redbook,
+ author = {Neil G. Connelly and Ture Damhus and Richard M. Hartshorn and
+ Alan T. Hutton} ,
+ title = {``Nomenclature of Inorganic Chemistry'', \acs{iupac} Red Book} ,
+ shorttitle = {The \acs{iupac} Red Book} ,
+ sorttitle = {Nomenclature of Inorganic Chemistry} ,
+ indexsorttitle = {Nomenclature of Inorganic Chemistry} ,
+ year = {2005} ,
+ publisher = { \acs{iupac} \&\ RSC Publishing, Cambridge} ,
+ isbn = {0-85404-438-8}
+}
+@book{iupac:bluebook,
+ author = {R. Panico and W. H. Powell and J-C. Richer},
+ title = {``Nomenclature of Organic Chemistry, Sections A, B, C, D, E, F,
+ and H'', \acs{iupac} Blue Book},
+ shorttitle = {The \acs{iupac} Blue Book} ,
+ sorttitle = {Nomenclature of Organic Chemistry} ,
+ indexsorttitle = {Nomenclature of Organic Chemistry} ,
+ edition = {\mkbibacro{draft}},
+ date = {2004-10-07},
+ url =
+ {http://old.iupac.org/reports/provisional/abstract04/BB-prs310305/CompleteDraft.pdf},
+ urldate = {2013-07-07}
+}
+@misc{eu:ghsystem_regulation,
+ author = {{The European Parliament and The Council of the European Union}},
+ sortname = {European Parliament and The Council of the European Union} ,
+ title = {Regulation (EC) No 1272/2008 of the European Parliament and of
+ the Council} ,
+ subtitle = {on classification, labelling and packaging of substances and
+ mixtures, amending and repealing Directives 67/548/EEC and 1999/45/EC, and
+ amending Regulation (EC) No 1907/2006} ,
+ journal = {Official Journal of the European Union} ,
+ date = {2008-12-16}
+}
+@online{unece:ghsystem_implementation,
+ author = {{United Nations Economic Commission for Europe}} ,
+ title = {GHS Implementation} ,
+ url =
+ {http://www.unece.org/trans/danger/publi/ghs/implementation_e.html} ,
+ urldate = {2012-03-20} ,
+ date = {2012-03-20}
+}
+@online{mychemistry:chemmacros-dev,
+ author = {Clemens Niederberger} ,
+ title = {chemmacros development} ,
+ url = {http://www.mychemistry.eu/2015/06/chemmacros-development/} ,
+ urldate = {2015-07-16} ,
+ date = {2015-06-14}
+}
+@online{mychemistry:modular-chemmacros,
+ author = {Clemens Niederberger} ,
+ title = {modular chemmacros} ,
+ url = {http://www.mychemistry.eu/2015/06/modular-chemmacros/} ,
+ urldate = {2015-07-16} ,
+ date = {2015-06-08}
+}
+@online{mychemistry:chemmacros-update-how,
+ author = {Clemens Niederberger} ,
+ title = {a new chemmacros -- but how?} ,
+ url = {http://www.mychemistry.eu/2015/07/a-new-chemmacros-but-how/} ,
+ urldate = {2015-07-16} ,
+ date = {2015-07-15}
+}
+\end{filecontents*}
+
+\DeclareInstance{xfrac}{chemformula-text-frac}{text}
+ {
+ scale-factor = 1 ,
+ denominator-bot-sep = -.2ex ,
+ denominator-format = \scriptsize #1 ,
+ numerator-top-sep = -.2ex ,
+ numerator-format = \scriptsize #1 ,
+ slash-right-kern = .05em ,
+ slash-left-kern = .05em
+ }
+
+\usetikzlibrary{calc,positioning,decorations.pathmorphing,patterns}
+
+% \newpackagename\chemmacros{chemmacros}
+\newcommand*\chemmacrosversion{\csname c_chemmacros_version_tl\endcsname}
+\newpackagename\chemformula{chemformula}
+\newpackagename\ghsystem{ghsystem}
+\newpackagename\chemgreek{chemgreek}
+
+\renewcommand*\AmS{\hologo{AmS}}
+\newcommand*\TikZ{Ti\textit{k}Z}
+\newcommand*\tablehead[1]{\textrm{\bfseries#1}}
+
+\providecommand*\XyM{%
+ X\kern-.30em
+ \smash{\raise.50ex\hbox{\char'7}}%
+ \kern-.30em M%
+}
+\providecommand*\XyMTeX{\XyM\kern-.1em\TeX}
+
+% \NewChemPhase{\aqi}{aq,$\infty$}% aqueous solution at infinite dilution
+% \NewChemPhase{\cd}{cd}% condensed phase
+% \NewChemPhase{\lc}{lc}% liquid crystal
+
+\newname\hensel{Martin Hensel}
+\newname\pedersen{Bj\o rn Pedersen}
+
+\newcommand*\iupaccs[3][]{%
+ \command{#2}[\quad\iupac{\csuse{#2}}]
+ #3\ifblank{#1}{}{\ifblank{#3}{}{ }An alias for this command is \cs{#1}.}%
+}
+
+% \undef\module
+% \undef\moduleidx
+\newidxcmd\chemmodule{\code{#1}}[ (module)]
+\newidxcmd\tikzdecoration{\code{#1}}[ (\TikZ\ decoration)]
+\AtEndPreamble{%
+ \pdfstringdefDisableCommands{%
+ \def\chemmodule*#1{\textquotedblleft#1\textquotedblright}%
+ }%
+}
+\newidxcmd\sym{\code{#1}}[ (symbol)]
+
+\makeatletter
+\def\cnltx@bash@listings@style{
+ language = bash,
+ basicstyle = {\sourceformat\color{black}},
+ % numbers = left,
+ % numberstyle = \tiny,
+ xleftmargin = 1em,
+ numbersep = .75em,
+ gobble = \cnltx@gobble ,
+ columns = fullflexible,
+ literate =
+ {ä}{{\"a}}1
+ {ö}{{\"o}}1
+ {ü}{{\"u}}1
+ {Ä}{{\"A}}1
+ {Ö}{{\"O}}1
+ {Ü}{{\"U}}1
+ {ß}{{\ss}}1 ,
+ breaklines = true,
+ keepspaces = true,
+ breakindent = 1em,
+ commentstyle = \color{comment},
+ keywordstyle = \color{black}\bfseries ,
+ stringstyle = \color{black} ,
+ showstringspaces = false ,
+ morekeywords = texdoc
+}
+
+\cnltx@expandargs(nx)\lstdefinestyle
+ {bash}
+ {\expandonce\cnltx@bash@listings@style}
+
+\newcommand*\prompt{}
+\patchcmd\lst@NewLine
+ {\hbox{}}% search
+ {\hbox{}\prompt}% replace
+ {}% success
+ {}% failure
+\newsourcecodeenv[
+ code-only,
+ sourcecode-options = {
+ style = bash ,
+ deleteindex = [5][keyword5] ,
+ deleteindex = [6][keyword6]
+ },
+ pre-code = \def\prompt{\textasciitilde\space\$\space}
+]{lbash}
+\makeatother
+
+\renewcommand*\dictumauthorformat[1]{#1}
+\renewcommand*\raggeddictumtext{}
+
+\newcommand*\TF{\textcolor{red}{\uline{\code{\textcolor{cs}{\textit{TF}}}}}}
+
+\makeatletter
+\newrobustcmd*\explcsformat[1]{%
+ \code{\textbackslash\textcolor{cs}{\detokenize{#1}}}%
+}
+\newidxcmd\explcs{\explcsformat{#1}}[ (expl3)]
+
+\cnltx@deflistitem{\cnltx@explcommand}{\explcs}
+\renewenvironment{commands}
+ {%
+ \let\command\cnltx@command
+ \let\explcommand\cnltx@explcommand
+ \cnltxlist
+ }
+ {\endcnltxlist}
+\newenvironment{tikzcode}
+ {%
+ \def\arrowtip{\@cnltx@option@item\code}%
+ \cnltxlist
+ }
+ {\endcnltxlist}
+
+\newrobustcmd*\showenv[1]{\beginenv*\code{\{}\env{#1}\code{\}}}
+\makeatother
+
+\ExplSyntaxOn
+\cs_new_protected:Npn \chemboldchecks #1
+ {
+ \seq_set_map:NNn \l_tmpa_seq \l__chemmacros_if_bf_seq { \code {##1} }
+ \seq_use:Nnnn \l_tmpa_seq {,~} {,~} {~#1~}
+ }
+\ExplSyntaxOff
+
+\AtBeginDocument{\renewcommand*\reftextfaraway[1]{starting on page~\pageref{#1}}}
+
+\usepackage{bookmark}
+
+\begin{document}
+
+\part{Preliminaries}
+\section{Licence, Requirements and \textsc{README}}\label{sec:licence-requ-readme}
+\license
+
+\chemmacros\ loads the packages \pkg{expl3}~\cite{bnd:l3kernel} and
+\pkg{xparse}~\cite{bnd:l3packages}. Depending on your usage other packages
+will be loaded. They are mentioned when the corresponding module using the
+package is described.
+
+\section{Motivation and Background}\label{sec:motiv-backgr}
+This package grew from a small collection of personal helper macros back
+in~2010 into a rather big package supporting various different chemical
+typesetting tasks. I hope I have achieved the following points with this
+package:
+\begin{itemize}
+ \item Intuitive usage as far as the syntax of the commands is concerned.
+ \item A comprehensive set of macros! If there are any needs you might have
+ with respect to typesetting of chemistry which is not supported by this
+ package\footnote{Not including needs already solved by other packages such
+ as \pkg{chemnum} or \pkg{chemfig}.} then let me know so \chemmacros\ can
+ be extended.
+ \item The commands shall not only make typesetting easier and faster but
+ also the document source more readable with respect to semantics
+ (\code{\cs{ortho}-dichlorobenzene} is easier to read and understand than
+ \code{\cs*{textit}\Marg{o}-dichlorobenzene}); the first variant in my
+ opinion also is more in the spirit of \LaTeXe.
+ \item As much customizability as I could think of so every user can adapt
+ the commands to his or her own wishes. Every now and then users have
+ wishes which can't be solved with the available options. Almost always
+ I'll add options then. If you find something please contact me, see
+ section~\vref{sec:sugg-bug-reports}.
+ \item Default settings that are compliant with the recommendations of the
+ \acf{iupac}.
+\end{itemize}
+Especially the last point in the past needed some pushing from users to get
+things right in many places. If you find anything not compliant with
+\ac{iupac} recommendations please contact me, see
+section~\vref{sec:sugg-bug-reports}. Don't forget to add references for the
+corresponding \ac{iupac} recommendation.
+
+\section{The Structure of \chemmacros}\label{sec:structure-chemmacros}
+\subsection{General Structure}
+Since version~5.0 the \chemmacros\ package has a strictly modular
+structure\sinceversion{5.0}. On the one hand this eases maintenance but it
+will also allow for easy and quick extension in the future. In a way it is a
+logical consequence from \chemmacros' history: since version~2.0, \ie, since
+the fall of~2011 \chemmacros\ already had modular options.
+
+The different modules of \chemmacros\ are divided into two groups:
+\begin{enumerate}
+ \item Internal modules which provide underlying functionality or basic
+ functionality which is not of direct interest from a user perspective but
+ might be if you plan to write a module yourself (see
+ section~\ref{sec:own-modules} for details).
+ \item User modules which provide all the stuff for typesetting.
+\end{enumerate}
+Both groups each are subdivided into two groups: preloaded modules and modules
+which have to be loaded by the programmer (internal modules) or by the
+document author (user modules). Those modules are described in
+parts~\ref{part:preloaded-modules} (preloaded modules)
+and~\ref{part:additional-modules} (additional modules) of this manual.
+
+The above means that not all functionality is available per default. If you
+want to load \emph{all} modules no matter what then you can say:
+\begin{sourcecode}
+ \usechemmodule{all}
+\end{sourcecode}
+or
+\begin{sourcecode}
+ \chemsetup{modules=all}
+\end{sourcecode}
+which will load all modules which are part of \chemmacros\ (also see
+section~\vref{sec:all-module}). Own modules (see
+section~\vref{sec:own-modules}) are \emph{not} loaded through this, though,
+and still have to be loaded additionally.
+
+In part~\vref{part:preloaded-modules} the preloaded modules are described,
+first the user modules then the internal ones, in
+part~\vref{part:additional-modules} the other available modules are described,
+again the user modules first. In each section the modules are described in
+an alphabetical order.
+
+\subsection{Using \chemmacros' Options}\label{sec:using-chemm-opti}
+Prior to v5.0 \chemmacros\ had quite a number of package options.
+\chemmacros\ v5.0 or higher has none! All of \chemmacros' options are set
+using the command
+\begin{commands}
+ \command{chemsetup}[\oarg{module}\marg{option list}]
+ \chemmacros' setup command.
+\end{commands}
+
+When an option is described then in the left margin the module the option
+belongs to is denoted. This looks something like this:
+\begin{options}
+ \keyval{option}{value}\Module{module}\Default
+ Description of \option{option}. The module is printed in the left margin.
+ The default value to the right is the setting the option has when
+ \chemmacros\ is loaded. This can be an explicit setting but the option
+ can also be empty.
+ \keychoice{choice-option}{list,of,\default{choices}}\Module{module}\Default{list}
+ Description of \option{choice-option}. A choice option can only be used
+ with a predefined list of values. If one of the values is underlined it
+ means that the option can be used without value in which case the
+ underlined value is chosen. If no value is underlined then a value
+ \emph{has} to be given by the user.
+ \keybool{boolean-option}\Module{module}\Default{true}
+ Description of \option{boolean-option}. A boolean option is a choice
+ option with exactly the two values \code{true} and \code{false}. If the
+ option is called without value then the underlined value is chosen (which
+ is always \code{true} for a boolean option).
+\end{options}
+
+An option or list of options belonging to a module \chemmodule{module} can be
+set in two ways:
+\begin{sourcecode}
+ % first possibility:
+ \chemsetup[module]{
+ option1 = value ,
+ option2 = value
+ }
+ % second possibility:
+ \chemsetup{
+ module/option1 = value ,
+ module/option2 = value
+ }
+\end{sourcecode}
+The second way allows to set options belonging to different modules with one
+call of \cs{chemsetup}.
+
+\subsection{Support Package \chemformula}
+\chemformula\ provides means of typesetting chemical formulas and reactions.
+You will see its macros \cs{ch} and \cs{chcpd} every now and then in this
+manual. When using \chemmacros\ you can consider the \chemformula\
+package~\cite{pkg:chemformula} to be loaded as \chemmacros\ makes use of it in
+various places. \chemmacros\ and \chemformula\ are tightly intertwined.
+Nevertheless you should be able to use the \pkg{mhchem}~\cite{pkg:mhchem}
+package with \chemmacros. Please see section~\vref{sec:using-mhchem} for
+details and \latin{caveat}s. \emph{The recommendation is to use
+ \chemformula.}
+
+A historical note: \chemformula\ started as a part of \chemmacros\ in
+January~2012. Since July~2013 it is a completely independent package -- from
+\chemformula's point of view. It is maintained independently and has a manual
+of its own.
+
+\subsection{Upgrading from version $<5.0$}
+People upgrading from versions $<5.0$ will find that almost everything they
+know from earlier versions is the same in versions $\geq5.0$. But there are
+important and \emph{breaking} differences:
+\begin{itemize}
+ \item \chemmacros\ has no package options any more, all options are set via
+ \cs{chemsetup}, also see section~\vref{sec:using-chemm-opti}.
+ \item Not all of the features are available per default any more, for some
+ the corresponding module has to be loaded explicitly, see
+ section~\ref{sec:general-options}. If suddenly some commands or
+ environments seem to be undefined this is the most likely reason.
+ \item Some option modules have been renamed (\eg, \module*{iupac} is now
+ \module{nomenclature}). If you experience strange errors when you upgrade
+ your document this is the most likely source.
+ \item The command family \cs*{NewChem\ldots}, \cs*{RenewChem\ldots} and
+ \cs*{DeclareChem\ldots} has a new member \cs*{ProvideChem\ldots}.
+ \item In \cs{iupac} the macro \cs*{-} no longer gives a dash with breaking
+ point. Instead \sym*{-} can be used directly\footnote{\cs*{-} is provided
+ up to and including v5.2 but is dropped in higher versions.}.
+ \item The macro \cs{ox} has another default behaviour (\keyis{pos}{super})
+ and the starred version has another effect (\keyis{pos}{top}) than the
+ same macro in earlier versions. Now the default behaviour follows
+ \acs{iupac} recommendations. A second change is that the atom is now
+ treated as a \chemformula\ input (this depends on the setting of the
+ \option{formula} option, see~\vref{sec:chemformula-module}).
+ \item The syntax of \cs{NewChemReaction} and friends is now different from
+ what it used to be. If you have defined your own reaction environments
+ you need to adapt!
+ \item \chemmacros\ offers a macro \cs{state} which is similar to but
+ different from the earlier macro \cs*{State}. \cs*{State} is deprecated.
+ There are also differences in the syntax of \cs{enthalpy} \vs\ the earlier
+ \cs*{Enthalpy}, \cs{entropy} \vs\ \cs*{Entropy} and \cs{gibbs} \vs\
+ \cs*{Gibbs}. The uppercase versions are deprecated. The macro
+ \cs{NewChemState} also has a different syntax now.
+ \item At various places in the code improvements and fixes have been made,
+ too many to list them here. You should keep an open eye and first of all
+ read the manual closely.
+\end{itemize}
+
+\subsection{Compatibility Mode}
+
+\subsubsection{For Users}
+It is actually not true that \chemmacros' has no package options any more. It
+has one very important package option:
+\begin{options}
+ \keychoice{compatibility}{\meta{version},newest,latest}\Default{\chemmacrosversion}
+ Let's you specify the version of \chemmacros\ you want to use. Any
+ version earlier than 5.0 will load v4.7. \ie, the last version before
+ \chemmacros\ got its modular structure\footnote{Mostly: the loaded v4.7
+ has got a few fixes}. Not using the option will always load the newest
+ version.
+
+ Both values \code{newest} and \code{latest} will choose the latest version
+ available.
+\end{options}
+
+In your document you can check for the compatibility mode. For the following
+functions it is important to understand the rules: \emph{greater} means
+\emph{newer}. The version number is \emph{not} a usual decimal number! The
+syntax for \meta{version} is \meta{major}\code{.}\meta{minor}\meta{optional
+ subrelease}. This means that a version~5.11 is \emph{newer} than a
+version~5.7! In the same way \emph{less} means \emph{older}. As last
+example: 5.10~is \emph{newer} (greater) than~5.1. \meta{optional subrelease}
+is a lowercase letter which might or might not be present in a version number.
+Version~5.7b is newer than~5.7a which in turn is newer than~5.7.
+\begin{commands}
+ \expandable\command{IfChemCompatibilityTF}[\marg{comp}\marg{version}%
+ \marg{true}\marg{false}]
+ Checks the value given through the option \option{compatibility} against
+ \meta{version} using \meta{comp} and either leaves \meta{true} or
+ \meta{false} in the input stream. \meta{comp} can be one of \code{<},
+ \code{<=}, \code{=}, \code{>=} or \code{>}.
+ \expandable\command{IfChemCompatibilityT}[\marg{comp}\marg{version}\marg{true}]
+ Checks the value given through the option \option{compatibility} against
+ \meta{version} using \meta{comp} and leaves \meta{true} in the input
+ stream if the check is logically true. \meta{comp} can be one of
+ \code{<}, \code{<=}, \code{=}, \code{>=} or \code{>}.
+ \expandable\command{IfChemCompatibilityF}[\marg{comp}\marg{version}\marg{false}]
+ Checks the value given through the option \option{compatibility} against
+ \meta{version} using \meta{comp} and leaves \meta{false} in the input
+ stream if the check is logically false. \meta{comp} can be one of
+ \code{<}, \code{<=}, \code{=}, \code{>=} or \code{>}.
+\end{commands}
+
+A possible usage:
+\begin{sourcecode}
+ \IfChemCompatibilityT{>=}{5.0}{\usechemmodule{all}}
+\end{sourcecode}
+
+Loading \chemmacros\ with \keyis{compatibility}{4.7} also allows to use the
+package options from that version:
+\begin{sourcecode}
+ \usepackage[compatibility=4.7,language=german]{chemmacros}
+\end{sourcecode}
+
+\subsubsection{For Module Writers}
+For future versions the aim is not to make such breaking changes again. While
+we never know what the future actually will bring \chemmacros\ now has the
+tools for tying code to a version number:
+\begin{commands}
+ \expandable\explcommand{chemmacros_if_compatibility:nn}[\TF\ \marg{comp}
+ \marg{version} \marg{true} \marg{false}]
+ expl3 version of \cs{IfChemCompatibilityTF}.
+\end{commands}
+
+In modules one can try adding code for a certain version or range of versions:
+\begin{commands}
+ \command{ChemCompatibility}[\marg{version} \meta{code} \cs{EndChemCompatibility}]
+ Leaves \meta{code} in the input stream if the compatibility version $x$
+ given by \option{compatibility} matches \meta{version}
+ ($x=\text{\meta{version}}$).
+ \command{ChemCompatibilityFrom}[\marg{version} \meta{code} \cs{EndChemCompatibility}]
+ Leaves \meta{code} in the input stream if the compatibility version $x$
+ given by \option{compatibility} matches \meta{version} or newer. This
+ means \meta{version} is the \emph{oldest} version allowed
+ ($x\geq\text{\meta{version}}$).
+ \command{ChemCompatibilityTo}[\marg{version} \meta{code} \cs{EndChemCompatibility}]
+ \changedversion{5.8a}Leaves \meta{code} in the input stream if the
+ compatibility version $x$ given by \option{compatibility} matches any
+ version up to and \emph{excluding} \meta{version}. This means
+ \meta{version} is the \emph{oldest} version \emph{not} allowed
+ ($x<\text{\meta{version}}$).
+ \command{ChemCompatibilityBetween}[\marg{version 1}\marg{version 2} \meta{code}
+ \cs{EndChemCompatibility}]
+ \changedversion{5.8a}Leaves \meta{code} in the input stream if the
+ compatibility version $x$ given by \option{compatibility} lies between and
+ \emph{including} \meta{version 1} up to and \emph{excluding} \meta{version 2}
+ ($\text{\meta{version 1}}\leq x<\text{\meta{version 2}}$).
+ \command{EndChemCompatibility}
+ This macro \emph{must} end each of the \cs*{ChemCompatibility\ldots}
+ macros.
+\end{commands}
+
+You may refer to the current version of \chemmacros\ with the following
+tokenlists:
+\begin{commands}
+ \explcommand{c_chemmacros_date_tl}
+ The current release date: \enquote{\csname
+ c_chemmacros_date_tl\endcsname}.
+ \explcommand{c_chemmacros_version_major_number_tl}
+ The current major version: \enquote{\csname
+ c_chemmacros_version_major_number_tl\endcsname}.
+ \explcommand{c_chemmacros_version_minor_number_tl}
+ The current minor version: \enquote{\csname
+ c_chemmacros_version_minor_number_tl\endcsname}.
+ \explcommand{c_chemmacros_version_number_tl}
+ The current version number: \enquote{\csname
+ c_chemmacros_version_number_tl\endcsname}.
+ \explcommand{c_chemmacros_version_subrelease_tl}
+ The current sub-release: \enquote{\csname
+ c_chemmacros_version_subrelease_tl\endcsname}.
+ \explcommand{c_chemmacros_version_tl}
+ The current version: \enquote{\csname c_chemmacros_version_tl\endcsname}.
+ \explcommand{c_chemmacros_info_tl}
+ The package information: \enquote{\csname
+ c_chemmacros_info_tl\endcsname}.
+\end{commands}
+
+\section{General Options}\label{sec:general-options}
+
+\chemmacros\ has some core options which don't belong to any of the modules
+described in parts~\ref{part:preloaded-modules}
+and~\ref{part:additional-modules}. Those options have no module denoted in
+the left margin next to their descriptions and are also set without specifying
+a module:
+\begin{sourcecode}
+ \chemsetup{
+ option1 = value ,
+ option2 = value
+ }
+\end{sourcecode}
+
+Two of those options are explained now:
+\begin{options}
+ \keyval{modules}{comma separated list of module names}\Default
+ With this option you can specify which modules you want to load.
+ Alternatively you can use \cs{usechemmodule}\marg{comma separated list of
+ module names}.
+ \keyval{greek}{mapping}\Default
+ Explicitly specify which mapping should be used by the \chemgreek\
+ package~\cite{pkg:chemgreek}. For details about what this means please
+ refer to section~\vref{sec:greek-module}.
+\end{options}
+
+Some internal modules may also define core options, \eg, the \chemmodule{lang}
+module, see section~\vref{sec:lang-module}.
+
+\part{The Preloaded Modules}\label{part:preloaded-modules}
+
+\section{User Modules}
+\subsection{The \chemmodule*{acid-base} Module}\label{sec:acid-base-module}
+
+Easy representation of \pH, \pKa \ldots
+\begin{commands}
+ \command{pH} \pH
+ \command{pOH} \pOH
+ \command{Ka} \Ka, depends on language settings, see
+ section~\vref{sec:lang-module}. The translations can be adapted.
+ \command{Kb} \Kb
+ \command{Kw} \Kw
+ \command{pKa}[\oarg{num}] \cs{pKa}: \pKa, \cs{pKa}\Oarg{1}: \pKa[1], depends
+ on language settings, see section~\vref{sec:lang-module}. The translations
+ can be adapted.
+ \command{pKb}[\oarg{num}] \cs{pKb}: \pKb, \cs{pKb}\Oarg{1}: \pKb[1]
+ \command{p}[\marg{anything}] \eg\ \cs{p}\Marg{\cs{Kw}} \p{\Kw}
+\end{commands}
+
+\begin{example}[side-by-side]
+ \Ka\ \Kb\ \pKa\ \pKa[1] \pKb\ \pKb[1]
+\end{example}
+
+\begin{cnltxquote}[{\citetitle{iupac:greenbook} \cite[][p.\,103]{iupac:greenbook}}]
+ The operator \p{} \textelp{} shall be printed in Roman type.
+\end{cnltxquote}
+
+There is one option which changes the style the \p{} is typeset, other options
+allow to change the subscript of the constants:
+\begin{options}
+ \keychoice{p-style}{italics,slanted,upright}\Module{acid-base}\Default{upright}
+ Set the style of the \p{} operator.
+ \keyval{K-acid}{text}\Module{acid-base}\Default{\cs{ChemTranslate}\Marg{K-acid}}
+ The subscript to \cs{Ka} and \cs{pKa}.
+ \keyval{K-base}{text}\Module{acid-base}\Default{\cs{ChemTranslate}\Marg{K-base}}
+ The subscript to \cs{Kb} and \cs{pKb}.
+ \keyval{K-water}{text}\Module{acid-base}\Default{\cs{ChemTranslate}\Marg{K-water}}
+ The subscript to \cs{Kw}.
+ \keyval{eq-constant}{text}\Module{acid-base}\Default{K}
+ The\sinceversion{5.4} symbol of the constants.
+\end{options}
+\begin{example}
+ \pH, \pKa \par
+ \chemsetup[acid-base]{p-style=slanted} \pH, \pKa \par
+ \chemsetup[acid-base]{p-style=italics} \pH, \pKa
+\end{example}
+
+As you can see the default subscripts of \cs{Kw}, \cs{Ka} and \cs{Kb} are
+lowercase letters. The literature is inconclusive about if this is the right
+way or if uppercase letters should be preferred. In textbooks the uppercase
+variant usually seems to be used while journals seem to prefer the lowercase
+variant. \chemmacros' default follows the usage in
+\citetitle{iupac:greenbook}~\cite{iupac:greenbook}. If you want to change
+this you have two possibilities:
+
+\begin{example}
+ % this works only in the preamble:
+ % \DeclareTranslation{English}{K-acid}{\mathrm{A}}% use your language here
+ % alternative:
+ \chemsetup{acid-base/K-acid=\mathrm{A}}% overwrites language dependent settings
+ \pKa
+\end{example}
+
+The\sinceversion{5.4} constants \Ka, \Kb, and \Kw\ were defined using the
+following commands:
+\begin{commands}
+ \command{NewChemEqConstant}[\marg{cs}\marg{name}\marg{subscript}]
+ Define the constant \meta{cs} with the name \meta{name} and the subscript
+ \meta{subscript}. This also defines the default translation with the key
+ \meta{name} using \meta{subscript} as fallback translation (see
+ section~\vref{sec:lang-module} for details). It also defines the option
+ \meta{name} for setting the subscript.
+ \command{RenewChemEqConstant}[\marg{cs}\marg{name}\marg{default appearance}]
+ The same as \cs{NewChemEqConstant} but renews an existing command.
+ \command{DeclareChemEqConstant}[\marg{cs}\marg{name}\marg{default appearance}]
+ The same as \cs{NewChemEqConstant} but overwrites existing commands.
+ \command{ProvideChemEqConstant}[\marg{cs}\marg{name}\marg{default appearance}]
+ The same as \cs{NewChemEqConstant} but doesn't throw an error if \meta{cs}
+ already exists.
+\end{commands}
+
+This is how \cs{Ka} is defined:
+\begin{sourcecode}
+ \NewChemEqConstant\Ka{K-acid}{\mathrm{a}}
+\end{sourcecode}
+
+\subsection{The \chemmodule*{charges} Module}\label{sec:charges-module}
+
+The \chemmodule{charges} module loads the module \chemmodule{chemformula}.
+
+\subsubsection{Charge Symbols}
+\begin{commands}
+ \command{fplus} \fplus\ formal positive charge
+ \command{fminus} \fminus\ formal negative charge
+ \command{scrp} \scrp\ scriptstyle positive charge (\eg, for usage in
+ \pkg{chemfig}'s~\cite{pkg:chemfig} formulas).
+ \command{scrm} \scrm\ scriptstyle negative charge (\eg, for usage in
+ \pkg{chemfig}'s formulas).
+ \command{fscrp} \fscrp\ scriptstyle formal positive charge (\eg, for usage
+ in \pkg{chemfig}'s formulas).
+ \command{fscrm} \fscrm\ scriptstyle formal negative charge (\eg, for usage
+ in \pkg{chemfig}'s formulas).
+ \command{fsscrp} \fsscrp\ scriptscriptstyle formal positive charge (\eg, for
+ usage in \pkg{chemfig}'s formulas).
+ \command{fsscrm} \fsscrm\ scriptscriptstyle formal negative charge (\eg, for
+ usage in \pkg{chemfig}'s formulas).
+\end{commands}
+
+\subsubsection{Ion Charges}\label{sec:ion-charges}
+Simple displaying of (real) charges. It is worth noting that these commands
+really are relicts from a time when \chemmacros\ tried hard to be compliant
+with \pkg{mhchem} and \chemformula\ didn't exist, yet. \textbf{They are still
+ provided for backwards compatibility but \emph{my recommendation is to use}
+ \cs{ch} (see the documentation of the \chemformula\
+ package~\cite{pkg:chemformula}) \emph{and forget about these commands:}}
+\begin{commands}
+ \command{pch}[\oarg{number}]
+ positive charge
+ \command{mch}[\oarg{number}]
+ negative charge
+ \command{fpch}[\oarg{number}]
+ formal positive charge
+ \command{fmch}[\oarg{number}]
+ formal negative charge
+\end{commands}
+\begin{example}[side-by-side]
+ A\pch\ B\mch[3] C\fpch[2] D\fmch
+\end{example}
+
+\subsubsection{Partial Charges and Similar Stuff}\label{sec:part-charg-simil}
+
+The next ones probably are seldomly needed but nevertheless useful:
+\begin{commands}
+ \command{delp} \delp\ partial positive charge
+ \command{delm} \delm\ partial negative charge
+ \command{fdelp} \fdelp\ partial formal positive charge
+ \command{fdelm} \fdelm\ partial formal negative charge
+\end{commands}
+
+These macros for example can be used with the \cs{ox} command (see
+section~\vref{sec:redox-module}) or with the \pkg{chemfig} package:
+\begin{example}
+ \chemsetup{
+ charges/circled = all,
+ redox/parse = false,
+ redox/pos = top
+ }
+ \ch{"\ox{\delp,H}" -{} "\ox{\delm,Cl}"} \hspace*{1cm}
+ \chemfig{\chemabove[3pt]{\lewis{246,Br}}{\delm}-\chemabove[3pt]{H}{\delp}}
+\end{example}
+
+\subsubsection{Charge Options}
+
+\begin{options}
+ \keychoice{circled}{formal,\default{all},none}\Module{charges}\Default{formal}
+ \chemmacros\ uses two different kinds of charges which indicate the usage
+ of real ($+/-$) and formal (\fplus/\fminus) charges. The option
+ \code{formal} distinguishes between them, option \code{none} displays them
+ all without circle, option \code{all} circles all.
+ \keychoice{circletype}{chem,math}\Module{charges}\Default{chem}
+ This option switches between two kinds of circled charge symbols:
+ \cs{fplus} \fplus/\cs{fminus} \fminus\ (\code{chem}) and
+ \verbcode+$\oplus$+ $\oplus$/\verbcode+$\ominus$+ $\ominus$ (\code{math}).
+ \keyval{partial-format}{\LaTeX\ code}\Module{charges}\Default{\cs*{tiny}}
+ Code which formats the macros defined with \cs{NewChemPartialCharge} (see
+ section~\ref{sec:own-charge-macros}).
+\end{options}
+
+\subsubsection{Own Charge Macros}\label{sec:own-charge-macros}
+Just in case the existing macros don't fit you needs there are commands for
+defining new ones or modifying the existing ones. These commands define
+macros like those described in section~\vref{sec:ion-charges}.
+
+\begin{commands}
+ \command{NewChemCharge}[\marg{cs}\marg{charge symbol}]
+ Defines a new macro \meta{cs}. Raises an error if \meta{cs} already
+ exists.
+ \command{RenewChemCharge}[\marg{cs}\marg{charge symbol}]
+ Redefines a new macro \meta{cs}. Raises an error if \meta{cs} doesn't
+ exist.
+ \command{DeclareChemCharge}[\marg{cs}\marg{charge symbol}]
+ Defines a macro \meta{cs}. Silently overwrites \meta{cs} if it exists.
+ \command{ProvideChemCharge}[\marg{cs}\marg{charge symbol}]
+ Defines a new macro \meta{cs}. Does nothing if \meta{cs} already exists.
+\end{commands}
+An example of usage is the definition of the existing ion charge macros:
+\begin{sourcecode}
+ \NewChemCharge\fpch{\fplus}
+ \NewChemCharge\fmch{\fminus}
+\end{sourcecode}
+
+These commands define macros like those described in
+section~\vref{sec:part-charg-simil}.
+\begin{commands}
+ \command{NewChemPartialCharge}[\marg{cs}\marg{charge symbol}]
+ Defines a new macro \meta{cs}. Raises an error if \meta{cs} already
+ exists.
+ \command{RenewChemPartialCharge}[\marg{cs}\marg{charge symbol}]
+ Redefines a new macro \meta{cs}. Raises an error if \meta{cs} doesn't
+ exist.
+ \command{DeclareChemPartialCharge}[\marg{cs}\marg{charge symbol}]
+ Defines a macro \meta{cs}. Silently overwrites \meta{cs} if it exists.
+ \command{ProvideChemPartialCharge}[\marg{cs}\marg{charge symbol}]
+ Defines a new macro \meta{cs}. Does nothing if \meta{cs} already exists.
+\end{commands}
+An example of usage is the definition of the existing partial charge macros:
+\begin{sourcecode}
+ \NewChemPartialCharge\fdelp{\fplus}
+ \NewChemPartialCharge\fdelm{\fminus}
+\end{sourcecode}
+
+\subsection{The \chemmodule*{nomenclature} Module}\label{sec:nomenclature-module}
+
+The \chemmodule{nomenclature} module loads the \chemmodule{tikz} module. It
+also loads the package \pkg{scrlfile} which is part of the
+\KOMAScript\ bundle~\cite{bnd:koma-script}.
+
+\subsubsection{The \cs*{iupac} Command}
+
+Similar to the \pkg{bpchem} package~\cite{pkg:bpchem} \chemmacros\ provides a
+command\footnote{The idea and initial implementation is shamelessly borrowed
+ from \pkg{bpchem} by \pedersen.} for typesetting \ac{iupac} names. Why is
+that useful? \ac{iupac} names can get very long. So long indeed that they
+span over more than two lines, especially in two-column documents. This means
+they must be allowed to be broken more than one time. This is what the
+following command does.
+\begin{commands}
+ \command{iupac}[\marg{IUPAC name}]
+ Inside this command use \sym{\textbar} indicate a breaking point
+ \sym{\textasciicircum} as a shortcut for \cs*{textsuperscript}. \sym{-},
+ \sym{(} and \sym{)} allow words to be broken while still allow the rest of
+ word to be hyphenated, likewise \sym{[} and \sym{]}.
+\end{commands}
+
+\begin{example}
+ \begin{minipage}{.4\linewidth}
+ \iupac{%
+ Tetra|cyclo[2.2.2.1^{1,4}]-un|decane-2-dodecyl-%
+ 5-(hepta|decyl|iso|dodecyl|thio|ester)%
+ }
+ \end{minipage}
+\end{example}
+
+The \cs{iupac} command is more of a semantic command. In many cases you can
+achieve (nearly) the same thing by using \cs*{-} instead of \sym{\textbar},
+and \cs*{textsuperscript} instead of \sym{\textasciicircum} without
+\cs{iupac}. There are some important differences, though:
+\begin{itemize}
+ \item The character \sym{-} inserts a small space before the hyphen and
+ removes a small space after it. Also usually words with hyphens are only
+ allowed to break at the hyphen. Inside \cs{iupac} the hyphen will not
+ prevent further hyphenation. The amount of inserted space can be
+ customized.
+ \item The character \sym{\textbar} not only prevents ligatures but also
+ inserts a small space. The amount of inserted space can be customized.
+ \item The characters \sym{(} and \sym{)} allow the word to be hyphenated and
+ don't prevent further hyphenation, likewise \sym{[} and \sym{]}.
+ \item \sinceversion{5.3}The character \sym{'} is printed as \cs{chemprime}.
+\end{itemize}
+\begin{example}[side-by-side]
+ \huge\iupac{2,4-Di|chlor|pentan} \par
+ 2,4-Dichlorpentan
+\end{example}
+\begin{commands}
+ \command{chemprime}
+ Prints\sinceversion{5.3} a prime character in superscript position. It is
+ defined as \verbcode+\ensuremath{{}^{\prime}}+.
+\end{commands}
+
+The spaces inserted by \sym{-} and \sym{\textbar} can be
+customized.
+\begin{options}
+ \keyval{hyphen-pre-space}{dim}\Module{nomenclature}\Default{.01em}
+ Set the space that is inserted before the hyphen set with \sym{-}.
+ \keyval{hyphen-post-space}{dim}\Module{nomenclature}\Default{-.03em}
+ Set the space that is inserted after the hyphen set with \sym{-}.
+ \keyval{break-space}{dim}\Module{nomenclature}\Default{.01em}
+ Set the space inserted by \sym{\textbar}.
+\end{options}
+
+The command \cs{iupac} serves another purpose, too, however. Regardless of
+the setting of the \option{iupac} option (see below) all the commands
+presented in this section are always defined \emph{inside} \cs{iupac}. Quite
+a number of the naming commands have very general names: \cs{meta}, \cs{D},
+\cs{E}, \cs{L}, \cs{R}, \cs{S}, \cs{trans} and so forth\footnote{Please read
+ section~\vref{sec:one-letter-commands} before you consider using the
+ one-letter commands}. This means they either are predefined already (\cs{L}
+\L) or are easily defined by another package or class (the \pkg{cool} package
+defines both \cs{D} and \cs{E}, for example). In order to give you control
+which commands are defined in which way, there is the option \option{iupac}:
+\begin{options}
+ \keychoice{iupac}{auto,restricted,strict}\Module{nomenclature}\Default{auto}
+ Take care of how \ac{iupac} naming commands are defined.
+\end{options}
+It has three modes:
+\begin{itemize}
+ \item \keyis{iupac}{auto}: if the commands are \emph{not} defined by any
+ package or class you're using they are available generally, otherwise only
+ \emph{inside} \cs{iupac}.
+ \item \keyis{iupac}{restricted}: all naming commands are \emph{only} defined
+ inside \cs{iupac}. If the commands are defined by another package they of
+ course have that meaning outside. They're not defined outside otherwise.
+ \item \keyis{iupac}{strict}: \chemmacros\ overwrites any other definition and
+ makes the commands available throughout the document. Of course the
+ commands can be redefined (but only in the document body). They will still
+ be available inside \cs{iupac} then.
+\end{itemize}
+Table~\vref{tab:iupac_modes} demonstrates the different modes.
+
+\begin{table}
+ \centering
+ \caption{Demonstration of \option*{iupac}'s modes.}\label{tab:iupac_modes}
+ \begin{tabular}{lccc}
+ \toprule
+ & auto & restricted & strict \\
+ \midrule
+ \cs{L} & \L & \L & \iupac{\L} \\
+ \cs{iupac}\Marg{\cs{L}} & \iupac{\L} & \iupac{\L} & \iupac{\L} \\
+ \cs{D} & \D & --- & \D \\
+ \cs{iupac}\Marg{\cs{D}} & \iupac{\D} & \iupac{\D} & \iupac{\D} \\
+ \bottomrule
+ \end{tabular}
+\end{table}
+
+\subsubsection{Macros Defined (Not Only) For Usage in \cs*{iupac}}
+
+\paragraph{One-letter Macros}\label{sec:one-letter-commands}
+For some of the macros explained in this section one-letter commands are
+defined -- with a \latin{caveat} in mind, though: they are not actively
+recommended. One-letter commands seldomly have meaningful names and often
+they've also been defined by other packages. This means they make
+collaboration more difficult than it needs to be and are a source for package
+conflicts. \chemmacros\ solves the latter problem by only providing them
+inside the argument of \cs{iupac}. The one exception \chemmacros\ makes is
+the command \cs{p} (for things like \pH) which is and will remain an official
+command (see section~\vref{sec:acid-base-module}). For all other one-letter
+macros alternatives with more meaningful names exist.
+
+\paragraph{Greek Letters}\label{par:greek_letters}
+
+Greek letters in compound names are typeset upright. Here are a few examples
+for the existing macros:
+\begin{commands}
+ \command{chemalpha}[\quad\chemalpha]
+ Upright lowercase alpha
+ \command{chembeta}[\quad\chembeta]
+ Upright lowercase alpha
+ \command{chemgamma}[\quad\chemgamma]
+ Upright lowercase alpha
+ \command{chemdelta}[\quad\chemdelta]
+ Upright lowercase alpha
+\end{commands}
+There exist two commands for each of the twenty-four Greek letters: a
+lowercase and an uppercase version (\cs{chemalpha} and \cs{chemAlpha}). Those
+commands are actually provided by the \chemgreek\ package. For more details
+read section~\vref{sec:greek-module} and also refer to \chemgreek's
+documentation.
+
+There are a number of one-letter commands that some people may find convenient
+to use which use above mentioned commands to print Greek letters inside
+\cs{iupac}. They're listed in table~\vref{tab:iupac-greek-shortcuts}.
+
+\begin{table}
+ \centering
+ \caption{\acs*{iupac} shortcuts for Greek letters.}
+ \label{tab:iupac-greek-shortcuts}
+ \begin{tabular}{*9l}
+ \toprule
+ macro &
+ \cs{a} & \cs{b} & \cs{g} & \cs{d} &
+ \cs{k} & \cs{m} & \cs{n} & \cs{w} \\
+ \midrule
+ letter &
+ \iupac{\a} & \iupac{\b} & \iupac{\g} & \iupac{\d} &
+ \iupac{\k} & \iupac{\m} & \iupac{\n} & \iupac{\w} \\
+ \bottomrule
+ \end{tabular}
+\end{table}
+
+\begin{example}
+ \iupac{5\chemalpha-androstan-3\chembeta-ol} \par
+ \iupac{\chemalpha-(tri|chloro|methyl)-\chemomega
+ -chloro|poly(1,4-phenylene|methylene)}
+\end{example}
+
+\paragraph{Hetero Atoms and added Hydrogen}
+
+Attachments to hetero atoms and added hydrogen atoms are indicated by italic
+letters~\cite{iupac:greenbook}. \chemmacros\ defines a few macros for the
+most common ones.
+\begin{commands}
+ \iupaccs[H]{hydrogen}{The italic H for hydrogen.}
+ \iupaccs[O]{oxygen}{The italic O for oxygen.}
+ \iupaccs[N]{nitrogen}{The italic N for nitrogen.}
+ \iupaccs[Sf]{sulfur}{The italic S for sulfur.}
+ \iupaccs[P]{phosphorus}{The italic P for phosphorus.}
+\end{commands}
+\begin{example}[side-by-side]
+ \iupac{\nitrogen-methyl|benz|amide}
+
+ \iupac{3\hydrogen-pyrrole}
+
+ \iupac{\oxygen-ethyl hexanethioate}
+\end{example}
+
+\paragraph{Cahn-Ingold-Prelog}\label{par:cip}
+\begin{commands}
+ \command{cip}[\marg{conf}]
+ Typeset Cahn-Ingol-Prelog descriptors, \eg: \cs{cip}\Marg{R,S}
+ \cip{R,S}. \meta{conf} may be a csv list of entries.
+ \iupaccs[R]{rectus}{The rectus descriptor.}
+ \iupaccs[S]{sinister}{The sinister descriptor.}
+\end{commands}
+
+Both these commands and the entgegen/zusammen descriptors get a small
+additional amount of kerning after the closing parenthesis. This amount can
+be changed through the following option:
+\begin{options}
+ \keyval{cip-kern}{dim}\Module{nomenclature}\Default{.075em}
+ Set the amount of kerning after the closing parenthesis.
+\end{options}
+The entries typeset by and implemented with \cs{cip} can be customized
+further:
+\begin{options}
+ \keyval{cip-outer-format}{format}\Default{\cs*{upshape}}
+ \sinceversion{5.8}The format of parentheses and commas typeset by
+ \cs{cip}.
+ \keyval{cip-inner-format}{format}\Default{\cs*{itshape}}
+ \sinceversion{5.8}The format of the entries in \cs{cip}. This format
+ works additive to the outer format.
+ \keyval{cip-number-format}{format}\Default{\cs*{itshape}}
+ \sinceversion{5.8}The format of numbers in \cs{cip}. This format works
+ additive to the outer format and is applied to arabic figures only.
+\end{options}
+
+\paragraph{Fischer}
+\begin{commands}
+ \iupaccs[D]{dexter}{The dexter descriptor.}
+ \iupaccs[L]{laevus}{The laevus descriptor.}
+\end{commands}
+
+\paragraph{cis/trans, zusammen/entgegen, syn/anti \& tert}
+\begin{itemize}
+ \item \cs{cis} \iupac{\cis} \quad \cs{trans} \iupac{\trans}
+ \item \cs{fac} \iupac{\fac} \quad \cs{mer} \iupac{\mer}
+ \item \cs{sin} \iupac{\sin} \quad \cs{ter} \iupac{\ter}
+ \item \cs{zusammen} \iupac{\zusammen} \quad \cs{entgegen} \iupac{\entgegen}
+ \item \cs{syn} \iupac{\syn} \quad \cs{anti} \iupac{\anti}
+ \item \cs{tert} \iupac{\tert}
+\end{itemize}
+An alias for \cs{entgegen} is \cs{E} and an alias for \cs{zusammen} is
+\cs{Z}.
+
+\paragraph{ortho/meta/para}
+\begin{center}
+ \cs{ortho} \iupac{\ortho} \quad
+ \cs{meta} \iupac{\meta} \quad
+ \cs{para} \iupac{\para}
+\end{center}
+
+Although these commands are provided I like to cite
+\citetitle{iupac:bluebook}~\cite{iupac:bluebook}:
+
+\begin{cnltxquote}[{\cite[][p.\,90]{iupac:bluebook}}]
+ The letters \iupac{\ortho}, \iupac{\meta}, and \iupac{\para} have been used
+ in place of \textit{ortho}, \textit{meta}, and \textit{para}, respectively,
+ to designate the 1,2-, 1,3-, and 1,4- isomers of disubstituted benzene.
+ This usage is strongly discouraged and is not used in preferred \acs{iupac}
+ names.
+\end{cnltxquote}
+
+\paragraph{Absolute Configuration}
+\begin{commands}
+ \command{Rconf}[\oarg{letter}]
+ \cs{Rconf}: \Rconf \quad \cs{Rconf}\oarg{}: \Rconf[]
+ \command{Sconf}[\oarg{letter}]
+ \cs{Sconf}: \Sconf \quad \cs{Sconf}\oarg{}: \Sconf[]
+\end{commands}
+
+\paragraph{Coordination Chemistry}
+
+\chemmacros\ provides a few commands useful in coordination chemistry:
+\begin{commands}
+ \command{bridge}[\marg{num}\quad\bridge{3}]
+ Denote bridging ligand connection.
+ \command{hapto}[\marg{num}\quad\hapto{5}]
+ Denote hapticity.
+ \command{dento}[\marg{num}\quad\dento{2}]
+ Denote denticity.
+\end{commands}
+\begin{example}
+ Ferrocene = \iupac{bis(\hapto{5}cyclo|penta|dienyl)iron} \par
+ \iupac{tetra-\bridge{3}iodido-tetrakis[tri|methyl|platinum(IV)]}
+\end{example}
+
+Two options allow customization:
+\begin{options}
+ \keychoice{bridge-number}{sub,super}\Module{nomenclature}\Default{sub}
+ Appends the number as a subscript or superscript, depending on the choice.
+ The \ac{iupac} recommendation is the subscript~\cite{iupac:redbook}.
+ \keybool{coord-use-hyphen}\Module{nomenclature}\Default{true}
+ Append a hyphen to \cs{hapto}, \cs{dento} and \cs{bridge} or don't.
+\end{options}
+
+The default behaviour\sinceversion{5.8} of \cs{hapto} and \cs{dento} has
+changed with version~5.8 to follow \ac{iupac} recommendations.
+
+\paragraph{Examples}
+\begin{example}
+ \iupac{\dexter-Wein|s\"aure} =
+ \iupac{\cip{2S,3S}-Wein|s\"aure} \par
+ \iupac{\dexter-($-$)-Threose} =
+ \iupac{\cip{2S,3R}-($-$)-2,3,4-Tri|hydroxy|butanal} \par
+ \iupac{\cis-2-Butene} =
+ \iupac{\zusammen-2-Butene}, \par
+ \iupac{\cip{2E,4Z}-Hexa|diene} \par
+ \iupac{\meta-Xylol} =
+ \iupac{1,3-Di|methyl|benzene}
+\end{example}
+
+\subsubsection{Own \cs*{iupac} Macros And Shorthands}
+
+If you find any commands missing you can define them using
+\begin{commands}
+ \command{NewChemIUPAC}[\marg{cs}\marg{declaration}]
+ Define a new \ac{iupac} command that is in any case defined inside of
+ \cs{iupac} regardless if \meta{cs} is defined elsewhere already.
+ \command{ProvideChemIUPAC}[\marg{cs}\marg{declaration}]
+ Define a new \ac{iupac} command that is in any case defined inside of
+ \cs{iupac} regardless if \meta{cs} is defined elsewhere already only if
+ the corresponding \ac{iupac} macro is not defined, yet.
+ \command{RenewChemIUPAC}[\marg{cs}\marg{declaration}]
+ Redefine an existing \ac{iupac} command that is in any case defined inside
+ of \cs{iupac} regardless if \meta{cs} is defined elsewhere already.
+ \command{DeclareChemIUPAC}[\marg{cs}\marg{declaration}]
+ Define a new \ac{iupac} command that is in any case defined inside of
+ \cs{iupac} regardless if \meta{cs} is defined elsewhere already. This
+ silently overwrites an existing \ac{iupac} macro definition.
+ \command{LetChemIUPAC}[\marg{cs1}\marg{cs2}]
+ Defines \meta{cs1} to be an alias of \meta{cs2}.
+\end{commands}
+A command defined in this way will obey the setting of the option
+\option{iupac}. This means any existing command is only overwritten with
+\keyis{iupac}{strict}. However, \cs{NewChemIUPAC} will \emph{not} change the
+definition of an existing \ac{iupac} naming command but issue an error if the
+\ac{iupac} naming command already exists. \cs{DeclareChemIUPAC} \emph{will}
+overwrite an existing \ac{iupac} command.
+\begin{example}
+ \NewChemIUPAC\endo{\textsc{endo}}
+ \RenewChemIUPAC\anti{\textsc{anti}}
+ \iupac{(2-\endo,7-\anti)-2-bromo-7-fluoro|bicyclo[2.2.1]heptane}
+\end{example}
+
+\cs{RenewChemIUPAC} allows you to redefine the existing \ac{iupac} naming
+commands.
+\begin{example}[side-by-side]
+ \iupac{\meta-Xylol} \par
+ \RenewChemIUPAC\meta{\textup{m}}
+ \iupac{\meta-Xylol}
+\end{example}
+
+There's also a way for defining new \ac{iupac} shorthands or changing the
+existing ones:
+\begin{commands}
+ \command{NewChemIUPACShorthand}[\meta{shorthand token}\meta{control sequence}]
+ Defines a new \ac{iupac} shorthand. Inside \cs{iupac} it will be equal to
+ using \meta{control sequence}. This throws an error if \meta{shorthand
+ token} is already defined.
+ \command{RenewChemIUPACShorthand}[\meta{shorthand token}\meta{control sequence}]
+ Redefines an existing \ac{iupac} shorthand. This throws an error if
+ \meta{shorthand token} is not defined, yet.
+ \command{DeclareChemIUPACShorthand}[\meta{shorthand token}\meta{control sequence}]
+ Defines a new \ac{iupac} shorthand or redefines an existing one.
+ \command{ProvideChemIUPACShorthand}[\meta{shorthand token}\meta{control sequence}]
+ Provides a new \ac{iupac} shorthand. Does nothing if \meta{shorthand
+ token} is already defined.
+ \command{RemoveChemIUPACShorthand}[\meta{shorthand token}]
+ Deletes an existing \ac{iupac} shorthand.
+\end{commands}
+
+\subsubsection{Latin Phrases}
+
+\chemmacros\ provides a command for typesetting latin phrases:
+\begin{commands}
+ \command{latin}[\oarg{options}\marg{phrase}]
+ Typesets \meta{phrase} according to the option \option{format} described
+ below.
+ \command{insitu}[\quad\insitu]
+ \command{invacuo}[\quad\invacuo]
+ \command{abinitio}[\quad\abinitio]
+\end{commands}
+
+If you additionally load \pkg{chemstyle}~\cite{pkg:chemstyle} said package
+will \emph{not} define its own \cs{latin}.
+
+% The package \pkg{chemstyle}~\cite{pkg:chemstyle} provides the command
+% \cs{latin} to typeset common latin phrases in a consistent way. \chemmacros\
+% defines a similar \cs{latin} only if \pkg{chemstyle} has \emph{not} been
+% loaded and additionally provides these commands:
+% \begin{center}
+% \cs{insitu} \insitu \quad
+% \cs{abinitio} \abinitio \quad
+% \cs{invacuo} \invacuo
+% \end{center}
+
+% \emph{If the package \pkg{chemstyle} has been loaded they are defined using
+% \pkg{chemstyle}'s \cs{latin} command. This means that then the appearance
+% depends on \pkg{chemstyle}'s option \code{abbremph}.}
+
+The last three commands mentioned above are defined through
+\begin{commands}
+ \command{NewChemLatin}[\marg{cs}\marg{phrase}]
+ Define a new latin phrase. Gives an error if \meta{cs} already exists.
+ \command{DeclareChemLatin}[\marg{cs}\marg{phrase}]
+ Define a new latin phrase. Silently redefined existing macros.
+ \command{RenewChemLatin}[\marg{cs}\marg{phrase}]
+ Redefine an existing latin phrase. Gives an error if \meta{cs} doesn't
+ exist.
+ \command{ProvideChemLatin}[\marg{cs}\marg{phrase}]
+ Define a new latin phrase only if \meta{cs} doesn't exist.
+\end{commands}
+\begin{example}[side-by-side]
+ \NewChemLatin\ltn{latin text}\ltn
+\end{example}
+You can change the appearance with this option:
+\begin{options}
+ \keyval{format}{definition}\Module{nomenclature}\Default{\cs*{emph}}
+ \changedversion{5.7}Sets the format for the latin phrases.
+\end{options}
+
+\subsection{The \chemmodule*{particles} Module}\label{sec:particles-module}
+
+The \chemmodule{particles} module loads the modules \chemmodule{charges} and
+\chemmodule{chemformula}.
+
+\subsubsection{Provided Particle Macros}
+The \chemmodule{particles} defines a number of macros which can be used for
+typesetting common particles in the running text. Most of them don't make
+much sense in \pkg{chemformula}~\cite{pkg:chemformula}'s \cs{ch}, though,
+which doesn't mean that they can't be used there, of course:
+\begin{center}
+ \cs{el} \el\ \cs{prt} \prt\ \cs{ntr} \ntr\ \cs{Hyd} \Hyd\ \cs{Oxo} \Oxo\
+ \cs{water} \water\ \cs{El} \El\ \cs{Nuc} \Nuc\ \cs{ba} \ba
+\end{center}
+All of these macros are defined using \pkg{chemformula}'s \cs{chcpd}. The
+details are explained in section~\vref{sec:defin-own-part}.
+
+The macros \cs{Nuc} and \cs{ba} are special: they have an optional argument
+for the following options:
+\begin{options}
+ \keychoice{elpair}{dots,dash,false}\Module{particles}\Default{false}
+ Determine how the electron pair of the nucleophiles is displayed. The
+ electron pair is drawn using \chemformula's \cs{chlewis} macro.
+ \keyval{space}{dim}\Module{particles}\Default{.1em}
+ Sets\sinceversion{5.3} the space that is inserted between the electron
+ pair and the negative charge sign.
+\end{options}
+Both options can of course also be set with \cs{chemsetup}.
+
+\begin{example}[side-by-side]
+ \ba[elpair=dots] \Nuc[elpair=dash]
+
+ \chemsetup[particles]{elpair=false}
+ \ba\ \Nuc
+\end{example}
+
+\subsubsection{Defining Own Particle Macros}\label{sec:defin-own-part}
+
+There are two sets of macros, one for defining particles and one for defining
+nucleophiles.
+\begin{commands}
+ \command{NewChemParticle}[\marg{cs}\marg{formula}]
+ Defines a new macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ input (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Raises an error if \meta{cs} already
+ exists.
+ \command{RenewChemParticle}[\marg{cs}\marg{formula}]
+ Redefines a new macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ input (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Raises an error if \meta{cs} doesn't
+ exist.
+ \command{DeclareChemParticle}[\marg{cs}\marg{formula}]
+ Defines a macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ input (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Silently overwrites \meta{cs} if it
+ exists.
+ \command{ProvideChemParticle}[\marg{cs}\marg{formula}]
+ Defines a new macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ input (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Does nothing if \meta{cs} already
+ exists.
+\end{commands}
+An example of usage is the definition of the existing particle macros:
+\begin{sourcecode}
+ \NewChemParticle\el {e-}
+ \NewChemParticle\prt{p+}
+ \NewChemParticle\ntr{n^0}
+\end{sourcecode}
+
+The following set defines macros like \cs{Nuc}
+\begin{commands}
+ \command{NewChemNucleophile}[\marg{cs}\marg{formula}]
+ Defines a new macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ input (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Note that \meta{formula} will get a
+ trailing negative charge! Raises an error if \meta{cs} already exists.
+ \command{RenewChemNucleophile}[\marg{cs}\marg{formula}]
+ Redefines a new macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Note that \meta{formula} will get a
+ trailing negative charge! Raises an error if \meta{cs} doesn't exist.
+ \command{DeclareChemNucleophile}[\marg{cs}\marg{formula}]
+ Defines a macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Note that \meta{formula} will get a
+ trailing negative charge! Silently overwrites \meta{cs} if it exists.
+ \command{ProvideChemNucleophile}[\marg{cs}\marg{formula}]
+ Defines a new macro \meta{cs}. \meta{formula} is any valid \chemformula\
+ (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}). Note that \meta{formula} will get a
+ trailing negative charge! Does nothing if \meta{cs} already exists.
+\end{commands}
+An example of usage is the definition of the existing nucleophile macros:
+\begin{sourcecode}
+ \NewChemNucleophile\Nuc{Nu}
+ \NewChemNucleophile\ba {ba}
+\end{sourcecode}
+A macro defined this way will have an optional argument for the
+\option{elpair} option.
+
+\subsection{The \chemmodule*{phases} Module}\label{sec:phases-module}
+
+The \chemmodule{phases} module loads the \chemmodule{chemformula} modul.
+
+\subsubsection{Basics}
+
+These commands are intended to indicate the phase of a compound.
+\begin{center}
+ \cs{sld} \sld \quad \cs{lqd} \lqd \quad \cs{gas} \gas \quad \cs{aq} \aq
+\end{center}
+\begin{example}
+ \ch{C\sld{} + 2 H2O\lqd{} -> CO2\gas{} + 2 H2\gas}\par
+ To make it complete: NaCl\aq.
+\end{example}
+
+The \ac{iupac} recommendation to indicate the state of aggregation is to put
+it in parentheses after the compound \cite{iupac:greenbook}. However, you
+might want to put it as a subscript which is also very common.
+
+\begin{cnltxquote}[{\citetitle{iupac:greenbook}~\cite[][p.\,54]{iupac:greenbook}}]
+ The \textelp{} symbols are used to represent the states of aggregation of
+ chemical species. The letters are appended to the formula in parentheses
+ and should be printed in Roman (upright) type without a full stop (period).
+\end{cnltxquote}
+
+There are two options to customize the output:
+\begin{options}
+ \keychoice{pos}{side,sub}\Module{phases}\Default{side}
+ Switch the position of the phase indicator.
+ \keyval{space}{dim}\Module{phases}\Default{.1333em}
+ Change the default spacing between compound a phase indicator if
+ \keyis{pos}{side}. A \TeX\ dimension.
+\end{options}
+\begin{example}
+ \chemsetup[phases]{pos=sub}
+ \ch{C\sld{} + 2 H2O\lqd{} -> CO2\gas{} + 2 H2\gas}\par
+ To make it complete: NaCl\aq.
+\end{example}
+
+All those phase commands have an optional argument:
+\begin{example}[side-by-side]
+ \ch{H2O "\lqd[\SI{5}{\celsius}]"}
+\end{example}
+
+There is also a generic phase command:
+\begin{commands}
+ \command{phase}[\marg{phase}]
+ If you need a phase indicator just once or twice. You can use it to
+ denote a phase for which there is no phase command, yet.
+\end{commands}
+
+\subsubsection{Define Own Phases}
+Depending on the subject of your document you might need to indicate other
+states of aggregation. You can easily define them.
+\begin{commands}
+ \command{NewChemPhase}[\marg{cs}\marg{symbol}]
+ Define a new phase command. See section~\vref{sec:lang-depend} for a way
+ to define language dependent settings. Gives an error if \meta{cs}
+ already exists.
+ \command{DeclareChemPhase}[\marg{cs}\marg{symbol}]
+ Define a new phase command. See section~\vref{sec:lang-depend} for a way to
+ define language dependent settings. Overwrites previous definitions of
+ \meta{cs}.
+ \command{RenewChemPhase}[\marg{cs}\marg{symbol}]
+ Redefine an existing phase command. See section~\vref{sec:lang-depend} for
+ a way to define language dependent settings. Gives an error if \meta{cs}
+ is not defined.
+ \command{ProvideChemPhase}[\marg{cs}\marg{symbol}]
+ Define a new phase command. See section~\vref{sec:lang-depend} for a way
+ to define language dependent settings. Does nothing if \meta{cs} is
+ already defined.
+\end{commands}
+
+\begin{example}
+ % preamble:
+ \NewChemPhase\aqi{aq,$\infty$} % aqueous solution at infinite dilution
+ \NewChemPhase\cd {cd} % condensed phase
+ \NewChemPhase\lc {lc} % liquid crystal
+ \ch{NaOH\aqi} \ch{H2O\cd} \ch{U\phase{cr}} \ch{A\lc}\par
+ \chemsetup[phases]{pos=sub}
+ \ch{NaOH\aqi} \ch{H2O\cd} \ch{U\phase{cr}} \ch{A\lc}
+\end{example}
+
+\subsubsection{Language Dependencies}\label{sec:lang-depend}
+For each phase command a translation into the custom language can be defined.
+If a phase is declared with \cs{NewChemPhase} no translation exists and
+for every \pkg{babel} language the literal string is used that was provided
+as a definition. Let's say you define the phase
+\begin{sourcecode}
+ \NewChemPhase\liquid{l}
+\end{sourcecode}
+and want to add the German translation ``f\/l''. Then you could do
+\begin{sourcecode}
+ \DeclareTranslation{German}{phase-liquid}{f\/l}
+\end{sourcecode}
+This way, when you use it in a German document using the appropriate
+\pkg{babel} option using \cs*{liquid} would correctly translate. For this the
+package \pkg{translations}~\cite{pkg:translations} is used. The \acs{id}
+always is \code{phase-\meta{csname}} where \meta{csname} is the name of the
+phase command you defined without leading backslash.
+
+See section~\vref{sec:lang-module} for predefined translations and general
+language options of \chemmacros.
+
+\subsection{The \chemmodule*{symbols} Module}\label{sec:symbols-module}
+
+The \chemmodule{symbols} module defines a few symbols chemists need now and
+then. It loads the package \pkg{amstext}~\cite{pkg:amstext}.
+\begin{commands}
+ \command{transitionstatesymbol}
+ This is self-explaining: \transitionstatesymbol
+ \command{standardstate}
+ Again self-explaining: \standardstate
+ \command{changestate}
+ The uppercase delta used in \state[superscript=]{H} for example.
+\end{commands}
+
+\section{Internal Modules}
+\subsection{The \chemmodule*{base} Module}\label{sec:base-module}
+
+The \chemmodule{base} module is the core module of \chemmacros. It defines
+some tools which can (and should) be used in other modules. This means this
+section is only interesting for you if you plan to write a module yourself
+(see section~\vref{sec:own-modules} for details).
+
+This module requires the packages \pkg{bm}~\cite{pkg:bm},
+\pkg{amstext}~\cite{pkg:amstext}, and \pkg{etoolbox}~\cite{pkg:etoolbox}.
+
+This module also provides \cs{chemsetup} and the option \option{modules}.
+
+It also provides a number of (expl3) macros which may be used in other
+modules. In the macro descriptions below \TF\ denotes that a \code{T}, an
+\code{F} and a \code{TF} variant exist. In case of an expandable conditional
+(\expandablesymbol) also the predicate variant is available.
+\begin{commands}
+ \expandable\explcommand{chemmacros_if_loaded:nn}[\TF\
+ \Marg{package|class} \marg{name} \marg{true} \marg{false}]
+ Checks if package (or class) \meta{name} has been loaded. Also works after
+ begin document.
+ \expandable\explcommand{chemmacros_if_package_loaded:n}[\TF\ \marg{name}
+ \marg{true} \marg{false}]
+ Checks if package \meta{name} has been loaded. Also works after begin
+ document.
+ \expandable\explcommand{chemmacros_if_class_loaded:n}[\TF\ \marg{name}
+ \marg{true} \marg{false}]
+ Checks if class \meta{name} has been loaded. Also works after begin
+ document.
+ \explcommand{chemmacros_leave_vmode:}
+ Equivalent of \cs*{leavevmode}.
+ \explcommand{chemmacros_nobreak:}
+ Inserts a penalty of \num{10000}.
+ \explcommand{chemmacros_allow_break:}
+ Inserts a penalty of \num{0}.
+ \explcommand{chemmacros_skip_nobreak:N}[ \meta{skip/length variable}]
+ Insert a horizontal skip where a linebreak is disallowed.
+ \expandable\explcommand{chemmacros_if_is_int:n}[\TF\ \marg{input} \marg{true}
+ \marg{false}]
+ Checks if \meta{input} is an integer or something else.
+ \explcommand{chemmacros_if_bold:}[\TF\ \marg{true} \marg{false}]
+ Checks if the current font weight is one of \chemboldchecks{or}.
+ \explcommand{chemmacros_bold:n}[ \marg{text}]
+ Checks if the current font weight is bold and if yes places \meta{text} in
+ \cs*{textbf} if in text mode or in \cs*{bm} if in math mode. If no
+ \meta{text} simply is placed in the input stream as is.
+ \explcommand{chemmacros_text:n}[ \marg{text}]
+ Ensures that \meta{text} is placed in text mode.
+ \explcommand{chemmacros_math:n}[ \marg{text}]
+ Ensures that \meta{text} is placed in math mode.
+ \explcommand{chemmacros_new_macroset:nnn}[ \marg{name} \marg{arg spec}
+ \marg{internal command call}]
+ \changedversion{5.3b}A command to define a set of macros
+ \cs*{NewChem\meta{name}}, \cs*{RenewChem\meta{name}},
+ \cs*{DeclareChem\meta{name}} and \cs*{ProvideChem\meta{name}} where the
+ first letter of \meta{name} is converted to uppercase, other letters are
+ kept unchanged. \meta{arg spec} is any valid argument specification for
+ \pkg{xparse}'s \\
+ \cs{DeclareDocumentCommand}~\cite{bnd:l3packages}. \meta{internal command
+ call} should be a macro which makes definitions \emph{without} error
+ checks, \ie, define new macros or redefine existing ones like \cs*{def}
+ does. This macro just should get the arguments passed on to. Have a look
+ at the example below.
+ \explcommand{chemmacros_new_environment_macroset:nnn}[ \marg{name} \marg{arg spec}
+ \marg{internal command call}]
+ Like \explcs{chemmacros_new_macroset:nnn} but for environments.
+ \command{NewChemMacroset}[\sarg\marg{name}\marg{arg spec}\marg{internal
+ command call}]
+ A non-expl3 version of \explcs{chemmacros_new_macroset:nnn} for \LaTeXe\
+ programmers. The starred version calls
+ \explcs{chemmacros_new_environment_macroset:nnn}.
+ \explcommand{chemmacros_add_cleveref_support:nnnnn}[ \marg{counter}
+ \marg{singular} \marg{plural} \marg{uppercase singular} \marg{uppercase
+ plural}]
+ A\sinceversion{5.6} command to add suiting names for a counter for the
+ \pkg{cleveref} package's \cs*{cref} commands. This command acts at the
+ end of the preamble and only if a user hasn't provided definitions with
+ \cs*{crefname} already.
+ \command{ChemCleverefSupport}[\marg{counter}\marg{singular}\oarg{uppercase
+ singular}\marg{plural}\oarg{uppercase plural}]
+ \sinceversion{5.6}\LaTeXe-version of
+ \explcs{chemmacros_add_cleveref_support:nnnnn}.
+ \explcommand{chemmacros_add_fancyref_support:nnn}[ \marg{prefix} \marg{name}
+ \marg{uppercase name}]
+ A\sinceversion{5.6} command to add suiting names for a counter for the
+ \pkg{fancyref} package's \cs*{fref} commands. This command acts at the
+ end of the preamble and doesn't override definitions made by the users.
+ \command{ChemFancyrefSupport}[\marg{prefix}\marg{name}\oarg{uppercase name}]
+ \sinceversion{5.6}\LaTeXe-version of
+ \explcs{chemmacros_add_fancyref_support:nnnnn}.
+\end{commands}
+This is how the macros \cs{NewChemParticle}, \cs{RenewChemParticle},
+\cs{DeclareChemParticle} and \cs{ProvideChemParticle} were defined:
+\begin{sourcecode}
+ \NewChemMacroset {Particle} {mm}
+ { \chemmacros_define_particle:Nn #1 {#2} }
+\end{sourcecode}
+
+The following macros strictly speaking are not provided by the
+\chemmodule{base} module but this place fits best for their description.
+\begin{commands}
+ \expandable\explcommand{chemmacros_if_module_exist:n}[\TF\ \marg{module}
+ \marg{true} \marg{false}]
+ Checks if a file with the correct name for a module \meta{module} can be
+ found.
+ \expandable\explcommand{chemmacros_if_module_loaded:n}[\TF\ \marg{module}
+ \marg{true} \marg{false}]
+ Checks if the module \meta{module} has already been loaded or not.
+ \explcommand{chemmacros_load_module:n}[ \marg{module}]
+ Loads module \meta{module} if it hasn't been loaded, yet.
+ \explcommand{chemmacros_load_modules:n}[ \marg{csv list of modules}]
+ Loads every module in \meta{csv list of modules} if they haven't been
+ loaded, yet. This is the code level variant of \cs{usechemmodule}.
+ \explcommand{chemmacros_before_module:nn}[ \marg{module} \marg{code}]
+ Saves\sinceversion{5.1} \meta{code} and inserts it right before
+ \meta{module} is loaded. If \meta{module} is never loaded then
+ \meta{code} is never inserted. If \meta{module} already is loaded when
+ the command is used then \meta{code} also is never inserted.
+ \explcommand{chemmacros_after_module:nn}[ \marg{module} \marg{code}]
+ Saves\sinceversion{5.1} \meta{code} and inserts it right after
+ \meta{module} is loaded. If \meta{module} is never loaded then
+ \meta{code} is never inserted. If \meta{module} already is loaded when
+ the command is used then \meta{code} is inserted immediately.
+\end{commands}
+
+\subsection{The \chemmodule*{chemformula} Module}\label{sec:chemformula-module}
+
+The \chemmodule{chemformula} module loads the \pkg{amstext}
+package~\cite{pkg:amstext} and the \chemmodule{charges} module.
+
+\subsubsection{For Users}
+There are different packages which provide means for typesetting chemical
+formulas:
+\begin{itemize}
+ \item \pkg{chemformula}~\cite{pkg:chemformula}. This is probably well known
+ to users of \chemmacros.
+ \item \pkg{mhchem}~\cite{pkg:mhchem}. This is the \enquote{older brother} of
+ \chemformula.
+ \item \pkg{chemfig}~\cite{pkg:chemfig}. The easiest and most complete of the
+ packages for drawing skeletal formulas.
+ \item \XyMTeX~\cite{pkg:xymtex}. A very comprehensive alternative for
+ typesetting chemistry.
+\end{itemize}
+In order to help authors getting a consistent layout \chemmacros\ does not
+make a choice which package to use for typesetting formulas. Although
+\chemformula\ is well tested and preferred users can choose other packages if
+they like.
+
+this is done with the following general option:
+\begin{options}
+ \keyval{formula}{method}\Default{chemformula}
+ This\sinceversion{5.1} option let's you choose how chemical formulas are
+ typeset. Available methods are
+ \begin{itemize}
+ \item \pkg{chemformula}
+ \item \pkg{mhchem}
+ \item \pkg{chemist}\sinceversion{5.6} (from the \XyMTeX\ bundle)
+ \item \pkg{chemfig}\sinceversion{5.6}
+ \end{itemize}
+ The corresponding package with the same name is loaded.
+\end{options}
+If you explicitly set this option the corresponding package is loaded
+immediately and the method is set up. Otherwise the option will be set by
+\chemmacros\ at the end of the preamble.
+
+If\sinceversion{5.2} you load a method package in a way that a unique choice
+is possible then \chemmacros\ will set the method accordingly if you haven't
+set the option by yourself. If \emph{no} unique choice is possible
+\chemmacros\ will raise a warning and choose \pkg{chemformula} regardless if
+the package is loaded or not. In this case if you want to use another method
+you'll have to choose manually. \emph{All automatic choices only happen at the
+ end of the preamble}.
+
+\paragraph{Using the \pkg*{chemformula} Package}
+If you set \keyis{formula}{chemformula} the \chemmodule{chemformula} module
+makes it possible that you can set all \chemformula\ options via the
+\cs{chemsetup} command using the module \module{chemformula}, for example:
+\begin{sourcecode}
+ \chemsetup[chemformula]{format=\sffamily}
+\end{sourcecode}
+
+Everywhere where \chemmacros\ typesets chemical formulas \chemformula's macros
+\cs{chcpd} or \cs{ch} are used, for example in the reaction environments
+provided by the \chemmodule{reactions} module.
+
+\emph{This method is the recommended choice!}
+
+\paragraph{Using the \pkg*{mhchem} Package}\sinceversion{5.1}\label{sec:using-mhchem}
+If you set \keyis{formula}{mhchem} the \chemmodule{chemformula} module makes
+it possible that you can set all of \pkg{mhchem}'s options via the
+\cs{chemsetup} command using the module \module{mhchem}, for example:
+\begin{sourcecode}
+ \chemsetup[mhchem]{format=\sffamily}
+\end{sourcecode}
+
+Everywhere where \chemmacros\ typesets chemical formulas \pkg{mhchem}'s macro
+\cs{ce} is used, for example in the reaction environments provided by the
+\chemmodule{reactions} module.
+
+There are some \latin{caveat}s if you use this method:
+\begin{itemize}
+ \item This method has not been extensively tested, yet. There may be errors
+ and wrong output at unexpected places.
+ \item Using this method effectively disables the different values of the
+ \module{particles} option \option{elpair} (see
+ section~\ref{sec:particles-module}).
+ \item The different kinds of formal charges provided by the
+ \chemmodule{charges} module (see section~\ref{sec:ion-charges}) are
+ disabled. Formal charges always use the math method now.
+ \item There may also be other incompatibilities (\eg, \pkg{mhchem} has it's
+ own method of setting upright Greek letters so it may or may not disable
+ \chemmacros' mechanism).
+\end{itemize}
+
+\paragraph{Using the \pkg*{chemfig} Package}\sinceversion{5.6}\label{sec:using-chemfig}
+Everywhere where \chemmacros\ typesets chemical formulas \pkg{chemfig}'s macro
+\cs{printatom} is used, for example in the reaction environments provided by
+the \chemmodule{reactions} module.
+
+There are some \latin{caveat}s if you use this method:
+\begin{itemize}
+ \item This method has not been extensively tested, yet. There may be errors
+ and wrong output at unexpected places.
+ \item Using this method effectively disables the different values of the
+ \module{particles} option \option{elpair} (see
+ section~\ref{sec:particles-module}).
+ \item The different kinds of formal charges provided by the
+ \chemmodule{charges} module (see section~\ref{sec:ion-charges}) are
+ disabled. Formal charges always use the math method now.
+ \item The reaction environments by the \chemmodule{reactions} module may
+ work only to a limited respect. If you plan to use them consider using
+ methods \pkg{chemformula} or \pkg{mhchem} instead.
+\end{itemize}
+
+\paragraph{Using the \pkg*{chemist} Package}\sinceversion{5.6}\label{sec:using-chemist}
+Everywhere where \chemmacros\ typesets chemical formulas \pkg{chemist}'s macro
+\cs{ChemForm} is used, for example in the reaction environments provided by
+the \chemmodule{reactions} module.
+
+There are some \latin{caveat}s if you use this method:
+\begin{itemize}
+ \item This method has not been extensively tested, yet. There may be errors
+ and wrong output at unexpected places.
+ \item Using this method effectively disables the different values of the
+ \module{particles} option \option{elpair} (see
+ section~\ref{sec:particles-module}).
+ \item The different kinds of formal charges provided by the
+ \chemmodule{charges} module (see section~\ref{sec:ion-charges}) are
+ disabled. Formal charges always use the math method now.
+ \item The reaction environments by the \chemmodule{reactions} module may
+ work only to a limited respect. If you plan to use them consider using
+ methods \pkg{chemformula} or \pkg{mhchem} instead\footnote{On the other
+ hand \XyMTeX\ (and especially the \pkg{chemist} package) provides quite
+ a number of chemical reaction environments itself.}.
+\end{itemize}
+
+\subsubsection{For Module Writers}
+
+There are two macros for module writers:
+\begin{commands}
+ \explcommand{chemmacros_chemformula:n}[ \marg{formula}]
+ This is only a wrapper for \cs{chcpd} or \cs{ce}. It is recommended that
+ module writers use this macro (or a variant thereof) inside of
+ \chemmacros' macros whenever they want to display a chemical formula.
+ Writers who prefer traditional \LaTeXe\ programming over expl3 should use
+ \cs*{chemmacros@formula}.
+ \explcommand{chemmacros_reaction:n}[ \marg{reaction}]
+ This is only a wrapper for \cs{ch} or \cs{ce}. It is recommended that
+ module writers use this macro (or a variant thereof) inside of
+ \chemmacros' macros whenever they want to display a chemical reaction.
+ Writers who prefer traditional \LaTeXe\ programming over expl3 should use
+ \cs*{chemmacros@reaction}.
+\end{commands}
+
+\subsection{The \chemmodule*{errorcheck} Module}\label{sec:errorcheck-module}
+The\sinceversion{5.2} \chemmodule{errorcheck} module provides some rudimentary
+support for giving users more meaningful messages when they use a command or
+environment provided by a module that they haven't loaded.
+
+\subsection{The \chemmodule*{greek} Module}\label{sec:greek-module}
+
+The \chemmodule{greek} module loads the \pkg{chemgreek}
+package~\cite{pkg:chemgreek}.
+
+This module provides one option:
+\begin{options}
+ \keyval{greek}{mapping}
+ A valid value is any valid \chemgreek\ \meta{mapping}. \chemmacros\ will
+ warn you if no mapping has been chosen or if you are using the
+ \code{default} or the \code{var-default} mapping because this means that
+ no upright Greek letters are available.
+\end{options}
+If you load a \chemgreek\ support package which allows an unambiguous choice
+of a mapping \chemgreek\ will make this choice automatically. This means if
+you say
+\begin{sourcecode}
+ \usepackage{upgreek}
+ \usepackage{chemmacros}
+\end{sourcecode}
+then \chemmacros\ will use \pkg{upgreek}'s upright Greek letters. If you
+have
+\begin{sourcecode}
+ \usepackage{upgreek}
+ \usepackage{chemmacros}
+ \usepackage{textgreek}
+\end{sourcecode}
+then no unambiguous choice is possible and you should choose a mapping
+yourself, for example:
+\begin{sourcecode}
+ \usepackage{upgreek}
+ \usepackage{chemmacros}
+ \usepackage{textgreek}
+ \chemsetup{greek=textgreek}
+\end{sourcecode}
+For further details on mappings please refer to \chemgreek's manual.
+
+\subsection{The \chemmodule*{lang} Module}\label{sec:lang-module}
+
+The \chemmodule{lang} module provides language support for \chemmacros. It
+loads the package \pkg{translations}~\cite{pkg:translations}.
+
+\subsubsection{Information For Users}\label{sec:information-users}
+
+This module defines the following option:
+\begin{options}
+ \keychoice{language}{auto,\meta{language}}\Default{auto}
+ If set to \code{auto} \chemmacros\ will detect the language used by
+ \pkg{babel}~\cite{pkg:babel} or \pkg{polyglossia}~\cite{pkg:polyglossia}
+ automatically, the fallback translation is English and will be used if no
+ translation for the actual language is available. Any language known to
+ the \pkg{translations} package is a valid value for \meta{language}.
+\end{options}
+
+The language chosen via \option{language} is used for translation of certain
+strings in different places all over \chemmacros. They are mentioned in the
+places when the corresponding function of \chemmacros\ is explained.
+
+Translation is done with the help of the \pkg{translations} package, available
+translation keys are listed in section~\vref{sec:avail-transl-keys}.
+
+\subsubsection{Available Translation Keys}\label{sec:avail-transl-keys}
+
+Table~\vref{tab:translation-keys} lists all predefined translations of the
+available keys. \emph{Some of the translations have changed in
+ version~5.6\changedversion{5.6}.} The \chemmodule{lang} module doesn't
+provide the translations themselves -- they are provided by the corresponding
+modules. A translation key is a unique string\footnote{That is, a string
+ using the definition for strings used for expl3, i.e., converted to a series
+ of category code~12 characters..} of characters. Each key is used to
+identify a replacement text which depends on the current language or the
+language set through the \option{language} option. For each key at least the
+English fallback translation is provided, for most also the German translation
+is provided. For a few keys also other translations are provided. If you
+find that a translation for your language is missing you can provide it in the
+preamble:
+\begin{commands}
+ % \command{DeclareTranslation}[\marg{language}\marg{key}\marg{translation}]
+ % Defines a translation of key \meta{key} for the language \meta{language}.
+ % No error will be raised if a translation of \meta{key} already exists.
+ % This command can only be used in the preamble and is defined by the
+ % \pkg{translations} package.
+ \command{DeclareChemTranslation}[\marg{language}\marg{key}\marg{translation}]
+ \sinceversion{5.6}A command which makes an abstraction from the
+ \pkg{translations} package. It should be used in documents for adding
+ missing translations that are needed. This command can only be used in
+ the preamble.
+ \command{DeclareChemTranslations}[\marg{key}\Marg{\meta{language} =
+ \meta{translation}}]
+ \sinceversion{5.6}A command rather meant for module writers but can be
+ used by document authors as well, of course. It gets a csv list of
+ key\slash value pairs of translations. This command can only be used in
+ the preamble.
+\end{commands}
+If you send me an email (see section~\vref{sec:sugg-bug-reports}) with the
+translations for your language I'll gladly add them to the next release of
+\chemmacros!
+
+\emph{Please do not use \pkg{translations}' \cs{DeclareTranslation} for
+ declaring translations.}
+
+\ForAllChemTranslationsDo{
+ \appto\chemtranslationtable{\texttt{#1} & #2 & \texttt{\detokenize{#3}} \\}
+}
+
+\begin{longtable}{lll}
+ \caption{Translation keys predefined by \chemmacros\ (except
+ \code{phase-aqi}, \code{phase-cd} and \code{phase-lc} which were defined
+ in this document).}
+ \label{tab:translation-keys} \\
+ \toprule
+ \bfseries key & \bfseries language & \bfseries translation \\
+ \midrule
+ \endfirsthead
+ \toprule
+ \bfseries key & \bfseries language & \bfseries translation \\
+ \midrule
+ \endhead
+ \bottomrule
+ \endlastfoot
+ \midrule
+ & & \hfill\emph{continues} \\
+ \endfoot
+ \chemtranslationtable
+\end{longtable}
+
+\subsubsection{Information For Module Writers}
+
+In addition to the commands from section~\vref{sec:avail-transl-keys} the
+following macros are available:
+\begin{commands}
+ \expandable\explcommand{chemmacros_translate:n}[ \marg{translation key}]
+ Translates the given key to the language which is detected automatically
+ or given by the user. Should be used in \chemmacros' macros instead of
+ \pkg{translations}' \cs*{GetTranslation}.
+ \explcommand{l_chemmacros_language_tl}
+ A token list variable that holds the language which is used by
+ \explcs{chemmacros_translate:n} for translation, \emph{after begin
+ document}.
+ \command{ChemTranslate}[\marg{translation key}]
+ A version of \explcs{chemmacros_translate:n} for those who prefer
+ traditional \LaTeXe\ programming over expl3.
+ \explcommand{chemmacros_declare_translation:nnn}[\marg{language}\marg{key}%
+ \marg{translation}]
+ The expl3 version of \cs{DeclareChemTranslation}.
+ \explcommand{chemmacros_declare_translations:nn}[\marg{key}\Marg{\meta{language}
+ = \meta{translation}}]
+ The expl3 version of \cs{DeclareChemTranslations}.
+\end{commands}
+
+\clearpage
+
+\part{Additional Modules}\label{part:additional-modules}
+
+\section{User Modules}
+\subsection{The \chemmodule*{all} \emph{pseudo}-module}\label{sec:all-module}
+
+The \chemmodule{all} module is a pseudo module: it doesn't define any
+functionality at all. It does however load all other modules. So you can say
+\begin{sourcecode}
+ \chemsetup{ modules = all }
+\end{sourcecode}
+to ensure that every module is available. This \emph{will not} load personal
+modules!
+
+\subsection{The \chemmodule*{isotopes} Module}\label{sec:isotopes-module}
+
+The \chemmodule{isotope} module loads the \pkg{elements}
+package~\cite{pkg:elements}. This module defines one user command:
+\begin{commands}
+ \command{isotope}[\sarg\marg{input}]
+ \meta{input} can either be the \emph{symbol} of an element or the
+ \emph{name} of an element. Be aware that \emph{the name is language
+ dependent}, refer to the manual of the \pkg{elements} package for
+ details. To be on the safe side use the element symbol.
+
+ \meta{input} can also be comma separated list:
+ \cs{isotope}\Marg{\meta{nuc},\meta{symbol}}. If you leave \meta{nuc} out
+ then \cs{isotope} will display the most common isotope. Otherwise
+ \meta{nuc} will be used. If \meta{nuc} is an isotope unknown to the
+ \pkg{elements} package \cs{isotope} will write a warning to the log file.
+
+ The starred variant omits the element number.
+\end{commands}
+
+\begin{example}[side-by-side]
+ \isotope{C}
+ \isotope*{C}
+ \isotope{14,C}
+ \isotope*{14,C}
+\end{example}
+
+As input for the element symbol you can choose any of the elements known to
+the \pkg{elements} package.
+
+There are options which allow you to determine how the isotope is printed:
+\begin{options}
+ \keychoice{format}{super,side}\Module{isotopes}\Default{super}
+ Either print the isotope number as superscript or to the right of the
+ element symbol.
+ \keyval{side-connect}{input}\Module{isotopes}\Default{-}
+ Determine what is printed between the element symbol and the isotope
+ number if \keyis{format}{side}.
+\end{options}
+
+\begin{example}[side-by-side]
+ \isotope{C}
+ \chemsetup[isotopes]{format=side}
+ \isotope{C}
+ \chemsetup[isotopes]{side-connect=}
+ \isotope{C}
+\end{example}
+
+\subsection{The \chemmodule*{mechanisms} Module}\label{sec:mechanisms-module}
+
+The module \chemmodule{mechanisms} loads the package
+\pkg{amstext}~\cite{pkg:amstext}. It provides one macro:
+
+\begin{commands}
+ \command{mech}[\oarg{type}]
+ Allows to specify the most common reaction mechanisms.
+\end{commands}
+\meta{type} can have one of the following values:
+\begin{commands}
+ \command{mech}
+ (empty, no opt. argument) nucleophilic substitution \mech
+ \command{mech}[\Oarg{1}]
+ unimolecular nucleophilic substitution \mech[1]
+ \command{mech}[\Oarg{2}]
+ bimolecular nucleophilic substitution \mech[2]
+ \command{mech}[\Oarg{se}]
+ electrophilic substitution \mech[se]
+ \command{mech}[\Oarg{1e}]
+ unimolecular electrophilic substitution \mech[1e]
+ \command{mech}[\Oarg{2e}]
+ bimolecular electrophilic substitution \mech[2e]
+ \command{mech}[\Oarg{ar}]
+ electrophilic aromatic substitution \mech[ar]
+ \command{mech}[\Oarg{e}]
+ elimination \mech[e]
+ \command{mech}[\Oarg{e1}]
+ unimolecular elimination \mech[e1]
+ \command{mech}[\Oarg{e2}]
+ bimolecular elimination \mech[e2]
+ \command{mech}[\Oarg{cb}]
+ unimolecular elimination \enquote{conjugated base}, \ie, via carbanion
+ \mech[cb]
+\end{commands}
+
+\subsection{The \chemmodule*{newman} Module}\label{sec:newman-module}
+The \chemmodule{newman} module provides a command for drawing Newman
+projections. It loads the \chemmodule{tikz} module.
+\begin{commands}
+ \command{newman}[\oarg{options}\darg{angle}%
+ \Marg{\meta{1},\meta{2},\meta{3},\meta{4},\meta{5},\meta{6}}]
+ Create Newman projections. This command uses \TikZ\ internally.
+ \meta{angle} rotates the back atoms counter clockwise with respect to the
+ front atoms and is an optional argument. \meta{1} to \meta{6} are the
+ positions, the first three are the front atoms, the last three the back
+ atoms.
+\end{commands}
+
+\begin{example}
+ \newman{} \newman(170){}
+ \newman{1,2,3,4,5,6} \newman{1,2,3} \newman{,,,4,5,6}
+\end{example}
+
+Several options allow customization:
+\begin{options}
+ \keyval{angle}{angle}\Module{newman}\Default{0}
+ Default angle.
+ \keyval{scale}{factor}\Module{newman}\Default{1}
+ Scale the whole projection by factor \meta{factor}.
+ \keyval{ring}{tikz}\Module{newman}\Default
+ Customize the ring with \TikZ\ keys.
+ \keyval{atoms}{tikz}\Module{newman}\Default
+ Customize the nodes within which the atoms are set with \TikZ\ keys.
+ \keyval{back-atoms}{tikz}\Module{newman}\Default
+ Explicitly customize the nodes of the back atoms with \TikZ\ keys.
+\end{options}
+
+\begin{example}
+ \chemsetup[newman]{angle=45} \newman{}
+ \newman[scale=.75,ring={draw=blue,fill=blue!20}]{}
+\end{example}
+
+\begin{example}
+ \chemsetup[newman]{atoms={draw=red,fill=red!20,inner sep=2pt,rounded corners}}
+ \newman{1,2,3,4,5,6}
+\end{example}
+
+\begin{example}
+ \chemsetup[newman]{
+ atoms = {draw=red,fill=red!20,inner sep=2pt,rounded corners},
+ back-atoms = {draw=blue,fill=blue!20,inner sep=2pt,rounded corners}
+ }
+ \newman{1,2,3,4,5,6} \newman(170){1,2,3,4,5,6}
+\end{example}
+
+\subsection{The \chemmodule*{orbital} Module}\label{sec:orbital-module}
+The \chemmodule{orbital} module loads the \chemmodule{tikz} module. It
+provides the following command to create orbitals:
+\begin{commands}
+ \command{orbital}[\oarg{options}\marg{type}]
+ Draw an orbital shape of type \meta{type}. This command uses \TikZ\
+ internally.
+\end{commands}
+
+There are the following types available for \meta{type}:
+\begin{center}
+ \code{s} \quad
+ \code{p} \quad
+ \code{sp} \quad
+ \code{sp2} \quad
+ \code{sp3}
+\end{center}
+
+\begin{example}
+ \orbital{s} \orbital{p} \orbital{sp} \orbital{sp2} \orbital{sp3}
+\end{example}
+
+Depending on the type you have different options to modify the orbitals:
+\begin{options}
+ \keychoice{phase}{+,-}\Module{orbital}\Default{+}
+ changes the phase of the orbital (all types)
+ \keyval{scale}{factor}\Module{orbital}\Default{1}
+ changes the size of the orbital (all types)
+ \keyval{color}{color}\Module{orbital}\Default{black}
+ changes the color of the orbital (all types)
+ \keyval{angle}{angle}\Module{orbital}\Default{0}
+ rotates the orbitals with a p contribution counter clockwise (all types
+ except \code{s})
+ \keybool{half}\Module{orbital}\Default{false}
+ displays only half an orbital (only \code{p})
+\end{options}
+
+\begin{example}
+ \orbital{s} \orbital[phase=-]{s}
+ \orbital{p} \orbital[phase=-]{p}
+ \orbital{sp3} \orbital[phase=-]{sp3}
+
+ \orbital[angle=0]{p} \orbital[color=red!50]{p}
+ \orbital[angle=135,scale=1.5]{p} \orbital[half]{p}
+\end{example}
+
+Additionally there are two options, with which the \TikZ\ behaviour can be
+changed.
+\begin{options}
+ \keybool{overlay}\Module{orbital}
+ The orbital \enquote{doesn't need space}; it is displayed with the \TikZ\
+ option \code{overlay}.
+ \keyval{opacity}{num}\Module{orbital}
+ The orbital becomes transparent; \meta{value} can have values between
+ \code{1} (fully opaque) to \code{0} (invisible).
+\end{options}
+\begin{example}
+ \vspace{7mm}
+ \chemsetup[orbital]{
+ overlay,
+ p/color = black!70
+ }
+ \setbondoffset{0pt}
+ \chemfig{
+ ?\orbital{p}
+ -[,1.3]{\orbital[phase=-]{p}}
+ -[:30,1.1]\orbital{p}
+ -[:150,.9]{\orbital[phase=-]{p}}
+ -[4,1.3]\orbital{p}
+ -[:-150,1.1]{\orbital[phase=-]{p}}?
+ }
+ \vspace{7mm}
+\end{example}
+
+\begin{example}
+ \vspace{7mm}
+ \setbondoffset{0pt}
+ \chemsetup[orbital]{
+ overlay ,
+ opacity = .75 ,
+ p/scale = 1.6 ,
+ s/color = blue!50 ,
+ s/scale = 1.6
+ }
+ \chemfig{
+ \orbital{s}
+ -[:-20]{\orbital[scale=2]{p}}
+ {\orbital[half,angle=0]{p}}
+ {\orbital[angle=170,half]{p}}
+ {\orbital[angle=-150,half]{p}}
+ (-[:-150]\orbital{s})-\orbital{s}
+ }
+ \vspace{1cm}
+\end{example}
+
+\subsection{The \chemmodule*{polymers} Module}\label{sec:polymers-module}
+The\sinceversion{5.5} \chemmodule{polymers} module loads the
+\chemmodule{nomenclature} and the \chemmodule{tikz} modules.
+
+\subsubsection{Nomenclature}
+
+The \chemmodule{polymers} module defines a number of \ac{iupac} macros for
+usage inside \cs{iupac} which are used in polymer chemistry.
+
+\paragraph{Copolymers}
+\begin{commands}
+ \iupaccs[co]{copolymer}{unspecified copolymer.}
+ \iupaccs[stat]{statistical}{statistical copolymer.}
+ \iupaccs[ran]{random}{random copolymer.}
+ \iupaccs[alt]{alternating}{alternating copolymer.}
+ \iupaccs[per]{periodic}{periodic copolymer.}
+ \iupaccs{block}{block copolymer.}
+ \iupaccs{graft}{graft copolymer.}
+\end{commands}
+
+\paragraph{Non-linear (Co) Polymers and Polymer Assemblies}
+\begin{commands}
+ \iupaccs{blend}{The blend qualifier.}
+ \iupaccs{comb}{The comb qualifier.}
+ \iupaccs[compl]{complex}{The complex qualifier.}
+ \iupaccs[cyclo]{cyclic}{The cyclic qualifier.}
+ \iupaccs{branch}{The branch qualifier.}
+ \iupaccs[net]{network}{The network qualifier.}
+ \iupaccs[ipn]{ipnetwork}{The interpenetrating network qualifier.}
+ \iupaccs[sipn]{sipnetwork}{The semi-interpenetrating network qualifier.}
+ \iupaccs{star}{The star qualifier.}
+\end{commands}
+
+\subsubsection{Polymer Denotations in \pkg*{chemfig}'s Molecules}
+The \pkg{chemfig} manual proposes some code defining the macros
+\cs*{setpolymerdelim} and \cs*{makebraces} which make it possible to add
+delimiters to \pkg{chemfig} molecules. The \chemmodule{polymers} module
+implements the following macro based on the same idea:
+\begin{commands}
+ \command{makepolymerdelims}[\oarg{options}\marg{height}\oarg{depth}\marg{opening
+ node}\marg{closing node}]
+ The value of \meta{depth} is the same as \meta{height} unless it is
+ specified explicitly. \meta{opening node} and \meta{closing node} are the
+ names of \TikZ' nodes where the delimites are placed.
+\end{commands}
+\begin{options}
+ \keychoice{delimiters}{\Marg{\meta{left}\meta{right}}}\Module{polymers}\Default{[]}
+ This option demands two tokens as argument, the first being the opening
+ brace, the second the closing brace. A dot (\code{.}) denotes an empty
+ delimiter.
+ \keyval{subscript}{subscript}\Module{polymers}\Default{\$n\$}
+ Subscript to the right delimiter.
+ \keyval{superscript}{superscript}\Module{polymers}
+ Superscript to the right delimiter.
+\end{options}
+
+\begin{example}
+ \setatomsep{2em}
+ \chemfig{-[@{op,.75}]CH_2-CH(-[6]Cl)-[@{cl,0.25}]}
+ \makepolymerdelims{5pt}[27pt]{op}{cl}
+ \chemfig{-[@{op,.75}]CH_2-CH(-[6]Cl)-[@{cl,0.25}]}
+ \makepolymerdelims[delimiters=()]{5pt}[27pt]{op}{cl}
+\end{example}
+
+\subsection{The \chemmodule*{reactions} Module}\label{sec:reactions-module}
+The \chemmodule{reactions} module loads the \chemmodule{chemformula} module
+and the \pkg{mathtools} package~\cite{pkg:mathtools}.
+
+\subsubsection{Predefined Environments}
+
+You can use these environments for numbered\ldots
+\begin{environments}
+ \environment{reaction}
+ A single reaction where \chemformula\ code is placed directly in the
+ environment body. A wrapper around the \env*{equation} environment. The
+ environment body is parsed with \cs{ch} or \cs{ce} depending on the value
+ of the \option{formula} option, see
+ section~\vref{sec:chemformula-module}.
+ \environment{reactions}
+ Several aligned reactions. A wrapper around \pkg{amsmath}'s \env*{align}
+ environment. The environment body is parsed with \cs{ch} or \cs{ce}
+ depending on the value of the \option{formula} option, see
+ section~\vref{sec:chemformula-module}.
+\end{environments}
+
+\ldots and their starred versions for unnumbered reactions.
+\begin{environments}
+ \environment{reaction*}
+ A wrapper around the \env*{equation*} environment. The environment body
+ is parsed with \cs{ch} or \cs{ce} depending on the value of the
+ \option{formula} option, see section~\vref{sec:chemformula-module}.
+ \environment{reactions*}
+ A wrapper around \pkg{amsmath}'s \env*{align*} environment. The
+ environment body is parsed with \cs{ch} or \cs{ce} depending on the value
+ of the \option{formula} option, see
+ section~\vref{sec:chemformula-module}.
+\end{environments}
+
+With those environments you can create (un)numbered reaction equations similar
+to mathematical equations.
+
+Theses environments use the \env*{equation}/\env*{equation*} environments or
+the \env*{align}/\env*{align*} environments, respectively, to display the
+reactions.
+
+\begin{example}
+ Reaction with counter:
+ \begin{reaction}
+ A -> B
+ \end{reaction}
+\end{example}
+
+\begin{example}
+ Reaction without counter:
+ \begin{reaction*}
+ C -> D
+ \end{reaction*}
+\end{example}
+
+\begin{example}
+ Several aligned reactions with counter:
+ \begin{reactions}
+ A &-> B + C \\
+ D + E &-> F
+ \end{reactions}
+\end{example}
+
+\begin{example}
+ Several aligned reactions without counter:
+ \begin{reactions*}
+ G &-> H + I \\
+ J + K &-> L
+ \end{reactions*}
+\end{example}
+
+If you want to change the layout of the counter tags, you can use
+\begin{commands}
+ \command*{renewtagform}[\marg{tagname}\oarg{format}\marg{left
+ delimiter}\marg{right delimiter}]
+ Provided by the \pkg{mathtools} package.
+\end{commands}
+or use the following options:
+\begin{options}
+ \keyval{tag-open}{left delimiter}\Module{reactions}\Default{\{}
+ \sinceversion{5.6}The left delimiter.
+ \keyval{tag-close}{right delimiter}\Module{reactions}\Default{\}}
+ \sinceversion{5.6}The right delimiter.
+ \keyval{before-tag}{format}\Module{reactions}\Default
+ \sinceversion{5.6}Code inserted before the tags.
+\end{options}
+
+\begin{example}
+ \chemsetup[reactions]{
+ before-tag = R \textbf ,
+ tag-open = [ ,
+ tag-close = ]
+ }
+ \begin{reaction}
+ H2O + CO2 <<=> H2CO3
+ \end{reaction}
+\end{example}
+
+The use of \AmS math's \cs{intertext} is possible:
+\begin{example}
+ \begin{reactions}
+ A + 2 B &-> 3 C + D "\label{rxn:test}"
+ \intertext{Some text in between aligned reactions}
+ 3 E + F &<=> G + 1/2 H
+ \end{reactions}
+ See reaction~\ref{rxn:test}.
+\end{example}
+
+If\sinceversion{5.6} you are using either \pkg{cleveref} or \pkg{fancyref} the
+\env{reaction} counter is supported already. For \pkg{fancyref} use the
+prefix \code{rct}.
+
+\subsubsection{Own Reactions}
+You can create new types of reactions with the command:
+\begin{commands}
+ \command{NewChemReaction}[\marg{name}\oarg{number of arguments}\marg{math name}]
+ \meta{name} will be the name of the new chem environment. \meta{math name} is
+ the underlying math environment. Gives an error if \meta{name} already
+ exists.
+ \command{RenewChemReaction}[\marg{name}\oarg{number of arguments}\marg{math name}]
+ \meta{name} is the name of the renewed chem environment. \meta{math name} is
+ the underlying math environment. Gives an error if \meta{name} does not exist.
+ \command{DeclareChemReaction}[\marg{name}\oarg{number of arguments}\marg{math name}]
+ \meta{name} will be the name of the chem environment. \meta{math name} is
+ the underlying math environment.
+ \command{ProvideChemReaction}[\marg{name}\oarg{number of arguments}\marg{math name}]
+ \meta{name} will be the name of the new chem environment. \meta{math name} is
+ the underlying math environment. The new environment is only defined if
+ it doesn't exist, yet.
+\end{commands}
+
+\begin{sourcecode}
+ \NewChemReaction{reaction} {equation}
+ \NewChemReaction{reaction*} {equation*}
+ \NewChemReaction{reactions} {align}
+ \NewChemReaction{reactions*}{align*}
+\end{sourcecode}
+
+Let's suppose, you'd like to have the alignment behaviour of the \env{alignat}
+environment for \chemformula\ reactions. You could do the following:
+
+\begin{sourcecode}
+ \NewChemReaction{reactionsat}[1]{alignat}
+\end{sourcecode}
+
+With this the \env{reactionsat} environment is defined.
+\begin{example}
+ \NewChemReaction{reactionsat}[1]{alignat}
+ \NewChemReaction{reactionsat*}[1]{alignat*}
+ \begin{reactionsat}{3}
+ A &-> B &&-> C &&-> D \\
+ aaaaa &-> bbbbb &&-> ccccc &&-> ddddd
+ \end{reactionsat}
+ \begin{reactionsat*}{2}
+ A &-> B & C &-> D \\
+ aaaaa &-> bbbbb &\quad{} ccccc &-> ddddd
+ \end{reactionsat*}
+\end{example}
+
+\subsubsection{List of Reactions}
+
+The \chemmodule{reactions} module also provides a command to display a list of
+the reactions created with the \env{reaction} environment.
+\begin{commands}
+ \command{listofreactions}
+ Print a list of reactions.
+\end{commands}
+\begin{example}
+ \listofreactions
+\end{example}
+
+The output of this list can be modified by two options:
+\begin{options}
+ \keyval{list-name}{name of the
+ list}\Module{reactions}\Default{\cs*{ChemTranslate}\Marg{{list-of-reactions}}}
+ Let's you set the name of the list manually. The default name is language
+ dependent, see section~\vref{sec:lang-module}.
+ \keyval{list-entry}{prefix to each
+ entry}\Module{reactions}\Default{\cs*{ChemTranslate}\Marg{reaction}}
+ Let's you set a prefix to each list entry. The default name is language
+ dependent, see section~\vref{sec:lang-module}.
+ \keyval{list-heading-cmd}{code}\Module{reactions}\Default{\cs*{section}\sarg\Marg{\#1}}
+ The\sinceversion{5.2} macro that is called at the beginning of the list.
+ Inside of \meta{code} \code{\#1} refers to the actual heading of the list.
+ The default setting is not entirely true: if a macro \cs*{chapter} is
+ defined \code{\cs*{chapter}\sarg\Marg{\#1}} is used.
+ \keybool{tocbasic}\Module{reactions}\Default{false}
+ \sinceversion{5.6}If you use a \KOMAScript\ class \emph{or} if you load
+ the \pkg{tocbasic} package \emph{or} if you set this option to \code{true}
+ the list of reactions will be set up using the \pkg{tocbasic} package.
+ This \emph{disables} the \option{list-heading-cmd} option. For a
+ \KOMAScript\ class this means that the list of reactions obeys
+ \KOMAScript's \option*{listof} option.
+\end{options}
+Instead of using the option \option{list-name} you also could redefine
+\cs{reactionlistname}.
+
+The list lists all reactions with a number and disregards reactions without
+number. All reaction environments without star have an optional argument
+which let's you add a description (or caption) for the entry in the list.
+\begin{example}
+ \begin{reaction}[Autoprotolyse]
+ 2 H2O <<=> H3O+ + OH-
+ \end{reaction}
+\end{example}
+
+If you use the \env{reactions} environment this will not work, though. In
+this case you can use
+\begin{commands}
+ \command{AddRxnDesc}[\marg{description}]
+ Add a description to a reaction.
+\end{commands}
+
+\begin{example}
+ \begin{reactions}
+ "\chlewis{0.}{Cl}" + CH4 &
+ -> HCl + "\chlewis{180.}{C}" H3 \AddRxnDesc{first~step~of~chain} \\
+ "\chlewis{180.}{C}" H3 + Cl2 &
+ -> CH3Cl + "\chlewis{0.}{Cl}" \AddRxnDesc{second~step~of~chain}
+ \end{reactions}
+\end{example}
+
+\subsection{The \chemmodule*{redox} Module}\label{sec:redox-module}
+
+The \chemmodule{redox} module loads the modules \chemmodule{tikz} and
+\chemmodule{xfrac}. It also loads the packages
+\pkg{mathtools}~\cite{pkg:mathtools} and \pkg{relsize}~\cite{pkg:relsize}.
+
+\subsubsection{Oxidation Numbers}\label{sec:oxidation-numbers}
+
+Regarding the typesetting of oxidation numbers
+\citetitle{iupac:greenbook}~\cite{iupac:greenbook} says the following:
+\begin{cnltxquote}[{\cite[][p.\,50]{iupac:greenbook}}]
+ Oxidation numbers are denoted by positive or negative Roman numerals or by
+ zero \textelp{}
+
+ \textit{Examples}\quad \ox{7,Mn}, \ox[pos=side]{7,manganese}, \ox{-2,O},
+ \ox{0,Ni}
+\end{cnltxquote}
+
+The following command is provided to set oxidation numbers:
+\begin{commands}
+ \command{ox}[\sarg\oarg{options}\Marg{\meta{number},\meta{atom}}]
+ Places \meta{number} as right superscript to \meta{atom}; \meta{number}
+ has to be a (rational) number! \meta{atom} is treated as a \chemformula\
+ formula, like it would be in \cs{chcpd} (this depends on the setting of
+ the \option{formula} option, see~\vref{sec:chemformula-module}).
+\end{commands}
+
+\begin{example}
+ \ox{+1,Na}, \ox{2,Ca}, \ox{-2,S}, \ox{-1,F}
+\end{example}
+
+There are a number of options that can be used to modify the typeset result:
+\begin{options}
+ \keybool{parse}\Module{redox}\Default{true}
+ When \code{false} an arbitrary entry can be used for \code{<number>}.
+ \keybool{roman}\Module{redox}\Default{false}
+ Switches from roman to arabic numbers.
+ \keychoice{pos}{top,super,side}\Module{redox}\Default{super}
+ \code{top} places \meta{number} above \meta{atom}, \code{super} to the
+ upper right as superscript and \code{side} to the right and inside
+ brackets. Both \code{super} and \code{side} follow \ac{iupac}
+ recommendation, \code{top} does not!
+ \keybool{explicit-sign}\Module{redox}\Default{false}
+ Shows the $+$ for positiv numbers and the $\pm$ for $0$.
+ \keybool{explizit-zero-sign}\Module{redox}\Default{true}
+ Only\sinceversion{5.4} if both \option{explicit-sign} and
+ \option{explicit-zero-sign} are set to \code{true} $\pm0$ will be
+ printed.
+ \keychoice{decimal-marker}{comma,point}\Module{redox}\Default{point}
+ Choice for the decimal marker for formal oxidation numbers like \ox{1.2,X}.
+ \keychoice{align}{center,right}\Module{redox}\Default{center}
+ Center the oxidation number relative to the atom or right-align it.
+ \keyval{side-connect}{code}\Module{redox}\Default{\cs*{,}}
+ Code that is inserted between atom and oxidation number if
+ \keyis{pos}{side} is used.
+ \keyval{text-frac}{cs}\Module{redox}\Default{\cs{chemfrac}\Oarg{text}\Marg{\#1}\Marg{\#2}}
+ The fraction macro that is used for fractions if \keyis{pos}{side} is
+ used. \meta{cs} must be a macro that takes two mandatory arguments, the
+ first for the numerator and the second for the denominator.
+ \keyval{super-frac}{cs}\Module{redox}\Default{\cs{chemfrac}\Oarg{superscript}%
+ \Marg{\#1}\Marg{\#2}}
+ The fraction macro that is used for fractions if \keyis{pos}{top} or
+ \keyis{pos}{super} is used. \meta{cs} must be a macro that takes two
+ mandatory arguments, the first for the numerator and the second for the
+ denominator.
+\end{options}
+
+\begin{example}[side-by-side]
+ \ox[roman=false]{2,Ca} \ox{2,Ca} \\
+ \ox[pos=top]{3,Fe}-Oxide \\
+ \ox[pos=side]{3,Fe}-Oxide \\
+ \ox[parse=false]{?,Mn} \\
+ \ox[pos=top,align=right]{2,Ca}
+\end{example}
+
+The \keyis{pos}{top} variant also can be set with the shortcut \cs{ox}\sarg:
+\begin{example}[side-by-side]
+ \ox{3,Fe} \ox*{3,Fe}
+\end{example}
+
+Using the \option{explicit-sign} option will always show the sign of the
+oxidation number:
+\begin{example}
+ \chemsetup[redox]{explicit-sign = true}
+ \ox{+1,Na}, \ox{2,Ca}, \ox{-2,S}, \ch{"\ox{0,F}" {}2}
+\end{example}
+
+\begin{example}
+ \chemsetup[redox]{pos=top}
+ Compare \ox{-1,O2^2-} to \ch{"\ox{-1,O}" {}2^2-}
+\end{example}
+
+Sometimes one might want to use formal oxidation numbers like \num{.5} or
+\chemfrac{1}{3}:
+\begin{example}[side-by-side]
+ \chemsetup[redox]{pos=top}
+ \ox{.5,Br2}
+ \ch{"\ox{1/3,I}" {}3+}
+
+ \chemsetup[redox]{pos=side}
+ \ox{1/3,I3+}
+\end{example}
+
+The fraction is displayed with the help of the \pkg{xfrac}
+package~\cite{bnd:l3packages}. For more details on how \chemmacros\ uses it
+read section~\vref{sec:xfrac-module}.
+
+\subsubsection{Redox Reactions}\label{sec:redox-reactions}
+
+\chemmacros\ provides two commands to visualize the transfer of electrons in
+redox reactions. Both commands are using \TikZ.
+\begin{commands}
+ \command{OX}[\Marg{\meta{name},\meta{atom}}]
+ Label \meta{atom} with the label \meta{name}.
+ \command{redox}[\Darg{\meta{name1},\meta{name2}}\oarg{tikz}\oarg{num}\marg{text}]
+ Connect two \meta{atom}s previously labelled with \cs{OX}. Only the first
+ argument \Darg{\meta{name1},\meta{name2}} is required, the others are all
+ optional.
+\end{commands}
+
+\cs{OX} places \meta{atom} into a node, which is named with \meta{name}. If
+you have set two \cs{OX}, they can be connected with a line using \cs{redox}.
+To do so the names of the two nodes that are to be connected are written in
+the round braces. Since \cs{redox} draws a \code{tikzpicture} with options
+\code{remember picture,overlay}, the document needs to be \emph{compiled at
+ least two times}.
+
+\begin{example}
+ \vspace{7mm}
+ \OX{a,Na} $\rightarrow$ \OX{b,Na}\pch\redox(a,b){oxidation}
+\end{example}
+
+This line can be customized using \TikZ\ keys in \oarg{tikz}:
+\begin{example}
+ \vspace{7mm}
+ \OX{a,Na} $\rightarrow$ \OX{b,Na}\pch\redox(a,b)[->,red]{ox}
+\end{example}
+
+With the argument \oarg{num} the length of the vertical parts of the line can
+be adjusted. The default length is \code{.6em}. This length is multiplied
+with \meta{num}. If you use a negative value the line is placed \emph{below}
+the text.
+\begin{example}
+ \vspace{7mm}
+ \OX{a,Na} $\rightarrow$ \OX{b,Na}\pch
+ \redox(a,b)[->,red]{ox}
+ \redox(a,b)[<-,blue][-1]{red}
+ \vspace{7mm}
+\end{example}
+
+The default length of the vertical lines can be customized with the option
+\begin{options}
+ \keyval{dist}{dim}\Module{redox}\Default{.6em}
+ A \TeX\ dimension.
+\end{options}
+
+\begin{example}
+ \vspace{7mm}
+ \chemsetup{redox/dist=1em}
+ \OX{a,Na} $\rightarrow$ \OX{b,Na}\pch\redox(a,b)[->,red]{ox}
+\end{example}
+
+\begin{options}
+ \keyval{sep}{dim}\Module{redox}\Default{.2em}
+ The option can be used to change the distance between the atom and the
+ beginning of the line.
+\end{options}
+
+\begin{example}
+ \vspace{7mm}
+ \chemsetup{redox/sep=.5em}
+ \OX{a,Na} $\rightarrow$ \OX{b,Na}\pch\redox(a,b)[->,red]{ox}
+\end{example}
+
+\paragraph{Examples}
+\begin{example}
+ \vspace{7mm}
+ \ch{
+ 2 "\OX{o1,Na}" + "\OX{r1,Cl}" {}2
+ ->
+ 2 "\OX{o2,Na}" {}+ + 2 "\OX{r2,Cl}" {}-
+ }
+ \redox(o1,o2){\small OX: $- 2\el$}
+ \redox(r1,r2)[][-1]{\small RED: $+ 2\el$}
+ \vspace{7mm}
+\end{example}
+
+\begin{example}
+ \vspace{7mm}
+ \ch{
+ 2 "\OX{o1,\ox*{0,Na}}" + "\OX{r1,\ox*{0,Cl}}" {}2
+ ->
+ 2 "\OX{o2,\ox*{+1,Na}}" {}+ + 2 "\OX{r2,\ox*{-1,Cl}}" {}-
+ }
+ \redox(o1,o2){\small OX: $- 2\el$}
+ \redox(r1,r2)[][-1]{\small RED: $+ 2\el$}
+ \vspace{7mm}
+\end{example}
+
+\begin{example}
+ \vspace{14mm}
+ \ch{
+ 2 "\OX{o1,\ox*{0,Na}}" + "\OX{r1,\ox*{0,Cl}}" {}2
+ ->
+ 2 "\OX{o2,\ox*{+1,Na}}" {}+ + 2 "\OX{r2,\ox*{-1,Cl}}" {}-
+ }
+ \redox(o1,o2)[draw=red,->][3.33]{\small OX: $- 2\el$}
+ \redox(r1,r2)[draw=blue,->]{\small RED: $+ 2\el$}
+\end{example}
+
+\begin{example}
+ \vspace{7mm}
+ \ch{
+ 2 "\OX{o1,\ox*{0,Na}}" + "\OX{r1,\ox*{0,Cl}}" {}2
+ -> 2 "\OX{o2,\ox*{+1,Na}}" {}+ + 2 "\OX{r2,\ox*{-1,Cl}}" {}-
+ }
+ \redox(o1,o2)[green,-stealth]{\small OX}
+ \redox(r1,r2)[purple,-stealth][-1]{\small RED}
+ \vspace{7mm}
+\end{example}
+
+\subsection{The \chemmodule*{scheme} Module}\label{sec:scheme-module}
+
+The \chemmodule{scheme} module loads the \pkg{chemnum}
+package~\cite{pkg:chemnum} and defines a floating environment
+\showenv{scheme}. That is, it \emph{only} defines this float if no
+environment \env{scheme} exists at the end of the preamble. The module checks
+for different available float defining methods, in \emph{this} order:
+\begin{itemize}
+ \item If the current class is a \KOMAScript\ class \cs*{DeclareNewTOC} will
+ be used.
+ \item If the current class is \cls{memoir}, \cls{memoir}'s methods are used.
+ \item If the package \pkg{tocbasic} has been loaded \cs*{DeclareNewTOC} will
+ be used.
+ \item If the package \pkg{newfloat} has been loaded
+ \cs*{DeclareFloatingEnvironment} will be used.
+ \item \sinceversion{5.1}If the package \pkg{floatrow} has been loaded its
+ method will be used.
+ \item If the package \pkg{float} has been loaded its method will be used.
+ \item If neither of the above the \enquote{manual} method is used. This
+ means the environment is defined the same way like \env*{figure} is
+ defined in the \cls*{article} class or the \cls*{book} class, depending if
+ \cs*{chapter} is defined or not.
+\end{itemize}
+
+The list name and the caption name both are translated to the language
+specified according to the \option{lang} option and the provided translations,
+see section~\vref{sec:lang-module} for details. If you want to manually change
+them then redefine these macros after begin document:
+\begin{commands}
+ \command{listschemename}
+ The name of the list of schemes.
+ \command{schemename}
+ The name used in captions.
+\end{commands}
+The list of schemes is printed as expected with
+\begin{commands}
+ \command{listofschemes}
+\end{commands}
+
+If\sinceversion{5.6} you are using either \pkg{cleveref} or \pkg{fancyref} the
+\env{scheme} environment (or rather its captions) are supported already. For
+\pkg{fancyref} use the prefix \code{sch}.
+
+\subsection{The \chemmodule*{spectroscopy} Module}\label{sec:spectroscopy-module}
+
+The \chemmodule{spectroscopy} module loads the \chemmodule{chemformula} module
+and the \pkg{siunitx} package~\cite{pkg:siunitx}.
+
+\subsubsection{The \cs*{NMR} Command}
+
+When you're trying to find out if a compound is the one you think it is often
+NMR spectroscopy is used. The experimental data are typeset similar to this:
+\begin{center}
+ \NMR(400)[CDCl3] = \num{1.59}
+\end{center}
+The \chemmodule{spectroscopy} module provides a command which simplifies the
+input.
+
+\begin{commands}
+ \command{NMR}[\sarg\Marg{\meta{num},\meta{element}}%
+ \Darg{\meta{num},\meta{unit}}\oarg{solvent}]
+ Typeset nuclear magnetic resonance data. \meta{num} is a valid
+ \pkg{siunitx} number input, \meta{unit} is a valid \pkg{siunitx} unit
+ input. \meta{solvent} is any valid \chemformula\ input as in \cs{chcpd}
+ (this depends on the setting of the \option{formula} option,
+ see~\vref{sec:chemformula-module}).
+\end{commands}
+
+\emph{All} Argument are optional! Without arguments we get:
+\begin{example}[side-by-side]
+ \NMR \par
+ \NMR*
+\end{example}
+
+The first argument specifies the kind of NMR:
+\begin{example}[side-by-side]
+ \NMR{13,C}
+\end{example}
+
+The second argument sets the frequency (in \si{\mega\hertz}):
+\begin{example}[side-by-side]
+ \NMR(400)
+\end{example}
+You can choose another unit:
+\begin{example}[side-by-side]
+ \NMR(4e8,\hertz)
+\end{example}
+Please note that the setup of \pkg{siunitx} also affects this command:
+\begin{example}[side-by-side]
+ \sisetup{exponent-product=\cdot}
+ \NMR(4e8,\hertz)
+\end{example}
+
+The third argument specifies the solvent:
+\begin{example}[side-by-side]
+ \NMR[CDCl3]
+\end{example}
+
+\subsubsection{Short Cuts}
+
+It is possible to define short cut commands for specific nuclei.
+\begin{commands}
+ \command{NewChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
+ Define a new shortcut macro for typesetting a certain type of magnetic
+ resonence data. Gives an error if \meta{cs} already exists.
+ \command{DeclareChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
+ Define a new shortcut macro for typesetting a certain type of magnetic
+ resonence data. Overwrites an existing macro.
+ \command{RenewChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
+ Redefine an existing shortcut macro for typesetting a certain type of
+ magnetic resonence data. Gives an error if \meta{cs} doesn't exist.
+ \command{ProvideChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
+ Define a new shortcut macro for typesetting a certain type of magnetic
+ resonence data. \meta{cs} is only defined if it doesn't exist, yet.
+\end{commands}
+
+This defines a command with the same arguments as \cs{NMR} \emph{except} for
+\Marg{\meta{num},\meta{atom}}:
+\begin{example}[side-by-side]
+ \NewChemNMR\HNMR{1,H}%
+ \NewChemNMR\CNMR{13,C}%
+ \CNMR*(100) \par
+ \HNMR*(400)
+\end{example}
+
+\subsubsection{An Environment to Typeset Experimental Data}
+
+The \chemmodule{spectroscopy} module provides an environment to ease the input
+of experimental data.
+\begin{environments}
+ \environment{experimental}
+ Environment for the output of experimental data. Inside the environment
+ the following commands are defined.
+\end{environments}
+\begin{commands}
+ \command{data}[\marg{type}\oarg{specification}]
+ Type of data, \eg\ IR, MS\ldots\ The optional argument takes further
+ specifications which are output in parentheses.
+ \command{data}[\sarg\marg{type}\oarg{specification}]
+ Like \cs{data} but changes the \code{=} into a \code{:}, given that
+ \keyis{use-equal}{true} is used.
+ \command{NMR}[\Marg{\meta{num},\meta{elem}\oarg{coupling
+ core}}\Darg{\meta{num},\meta{unit}}\oarg{solvent}]
+ This command gets an additional argument:
+ \cs{NMR}\Marg{13,C[\textasciicircum 1H]} \NMR{13,C[^1H]}
+ \command{J}[\Darg{\meta{bonds};\meta{nuclei}}\oarg{unit}\marg{list of nums}]
+ Coupling constant, values are input separated by \code{;} (NMR). The
+ arguments \Darg{\meta{bonds};\meta{nuclei}} and \oarg{unit} are optional
+ and enable further specifications of the coupling.
+ \command{\#}[\marg{num}]
+ Number of nuclei (NMR).
+ \command{pos}[\marg{num}]
+ Position of nuclues (NMR).
+ \command{val}[\marg{num}]
+ A number, an alias of \pkg{siunitx}' \cs*{num}\marg{num}.
+ \command{val}[\Marg{\meta{num1}--\meta{num2}}]
+ An alias of \pkg{siunitx}' \cs*{numrange}\marg{num1}\marg{num2}.
+\end{commands}
+
+\begin{example}
+ \begin{experimental}
+ \data{type1} Data.
+ \data{type2}[specifications] More data.
+ \data*{type3} Even more data.
+ \end{experimental}
+\end{example}
+
+\paragraph{Customization}\label{sec:experimental-customization}
+
+The output of the environment and of the NMR commands can be customized be a
+number of options. For historical reasons they all belong to the module
+\module{nmr}.
+\begin{options}
+ \keyval{unit}{unit}\Module{spectroscopy}\Default{\cs*{mega}\cs*{hertz}}
+ The used default unit.
+ \keychoice{nucleus}{\Marg{\meta{num},\meta{atom}}}\Module{spectroscopy}\Default{\Marg{1,H}}
+ The used default nucleus.
+ \keyval{connector}{code}\Module{spectroscopy}\Default{-}
+ Places \meta{code} between the nucleus and the method.
+ \keyval{method}{code}\Module{spectroscopy}\Default{NMR}
+ The measuring method.
+ \keyval{format}{commands}\Module{spectroscopy}\Default
+ For example \cs*{bfseries}.
+ \keyval{nmr-base-format}{commands}\Module{spectroscopy}\Default
+ \sinceversion{5.8}Formatting instructions for the NMR base.
+ \keychoice{pos-number}{side,sub,super}\Module{spectroscopy}\Default{side}
+ Position of the number next to the atom.
+ \keyval{coupling-symbol}{code}\Module{spectroscopy}\Default{J}
+ The symbol used for the coupling constant.
+ \keyval{coupling-unit}{unit}\Module{spectroscopy}\Default{\cs*{hertz}}
+ A \pkg{siunitx} unit.
+ \keychoice{coupling-pos}{side,sub}\Module{spectroscopy}\Default{side}
+ Placement of the coupling nuclei next to the symbol $J$ (or rather the
+ symbol specified with option \option{coupling-symbol}).
+ \keyval{coupling-nuclei-pre}{code}\Module{spectroscopy}\Default{(}
+ Code inserted before the coupling nuclei when \keyis{coupling-pos}{side}.
+ \keyval{coupling-nuclei-post}{code}\Module{spectroscopy}\Default{)}
+ Code inserted after the coupling nuclei when \keyis{coupling-pos}{side}.
+ \keyval{coupling-bonds-pre}{code}\Module{spectroscopy}\Default
+ Code inserted before the coupling bonds.
+ \keyval{coupling-bonds-post}{code}\Module{spectroscopy}\Default{\cs*{!}}
+ Code inserted after the coupling bonds.
+ \keyval{coupling-pos-cs}{cs}\Module{spectroscopy}\Default{\cs*{@firstofone}}
+ Set the macro that prints the number set with the \cs{pos} macro. This
+ needs to be a command with one mandatory argument.
+ \keyval{atom-number-cs}{cs}\Module{spectroscopy}\Default{\cs*{@firstofone}}
+ Set the macro that prints the number set with the \cs{\#} macro. This
+ needs to be a command with one mandatory argument.
+ \keyval{atom-number-space}{dim}\Module{spectroscopy}\Default{.16667em}
+ Horizontal\sinceversion{5.3} space inserted between number and atom
+ (printed by \cs{\#}).
+ \keybool{parse}\Module{spectroscopy}\Default{true}
+ Treat the solvent as \chemformula\ formula (this depends on the setting of
+ the \option{formula} option, see~\vref{sec:chemformula-module}) or not.
+ \keyval{delta}{tokens}\Module{spectroscopy}\Default
+ The \meta{tokens} are added after $\delta$.
+ \keybool{list}\Module{spectroscopy}\Default{false}
+ The environment \env{nmr}[<optionen>]{} is formatted as a list
+ \keyval{list-setup}{setup}\Module{spectroscopy}
+ Setup of the list. See below for the default settings.
+ \keybool{use-equal}\Module{spectroscopy}\Default{false}
+ Add egual sign after \cs{NMR} and \cs{data}.
+\end{options}
+
+The default setup of the list:
+\begin{sourcecode}
+ \topsep\z@skip \partopsep\z@skip
+ \itemsep\z@ \parsep\z@ \itemindent\z@
+ \leftmargin\z@
+\end{sourcecode}
+
+\begin{example}
+ \begin{experimental}[format=\bfseries]
+ \data{type1} Data.
+ \data{type2}[specifications] More data.
+ \data*{type3} Even more data.
+ \end{experimental}
+\end{example}
+
+The command \cs{NMR} and all commands defined through \cs{NewChemNMR}
+can be used like \cs{data} for the NMR data.
+
+\begin{example}
+ \begin{experimental}[format=\bfseries,use-equal]
+ \data{type1} Data.
+ \data{type2}[specifications] More data.
+ \NMR Even more data.
+ \end{experimental}
+\end{example}
+
+\paragraph{An Example}
+The code below is shown with different specifications for \meta{options}.
+Of course options can also be chosen with \cs{chemsetup}.
+
+\begin{sourcecode}
+ \sisetup{separate-uncertainty,per-mode=symbol,detect-all,range-phrase=--}
+ \begin{experimental}[<optionen>]
+ \data*{yield} \SI{17}{\milli\gram} yellow needles (\SI{0.04}{\milli\mole},
+ \SI{13}{\percent}).
+ %
+ \data{mp.} \SI{277}{\celsius} (DSC).
+ %
+ \NMR(600)[CDCl3] \val{2.01} (s, \#{24}, \pos{5}), \val{2.31} (s, \#{12},
+ \pos{1}), \val{6.72--6.74} (m, \#{2}, \pos{11}), \val{6.82} (s, \#{8},
+ \pos{3}), \val{7.05--7.07} (m, \#{2}, \pos{12}), \val{7.39--7.41} (m, \#{4},
+ \pos{9}), \val{7.48--7.49} (m, \#{4}, \pos{8}).
+ %
+ \NMR{13,C}(150)[CDCl3] \val{21.2} ($+$, \#{4}, \pos{1}), \val{23.4} ($+$,
+ \#{8}, \pos{5}), \val{126.0} ($+$, \#{4}, \pos{9}), \val{128.2} ($+$, \#{8},
+ \pos{3}), \val{130.8} ($+$, \#{2}, \pos{12}), \val{133.6} ($+$, \#{2},
+ \pos{11}), \val{137.0} ($+$, \#{4}, \pos{8}), \val{138.6} (q, \#{4},
+ \pos{2}), \val{140.6} (q, \#{2}, \pos{10}), \val{140.8} (q, \#{8}, \pos{4}),
+ \val{141.8} (q, \#{4}, \pos{6}), \val{145.6} (q, \#{2}, \pos{7}).
+ %
+ \data{MS}[DCP, EI, \SI{60}{\electronvolt}] \val{703} (2, \ch{M+}), \val{582}
+ (1), \val{462} (1), \val{249} (13), \val{120} (41), \val{105} (100).
+ %
+ \data{MS}[\ch{MeOH + H2O + KI}, ESI, \SI{10}{\electronvolt}] \val{720} (100,
+ \ch{M+ + OH-}), \val{368} (\ch{M+ + 2 OH-}).
+ %
+ \data{IR}[KBr] \val{3443} (w), \val{3061} (w), \val{2957} (m), \val{2918}
+ (m), \val{2856} (w), \val{2729} (w), \val{1725} (w), \val{1606} (s),
+ \val{1592} (s), \val{1545} (w), \val{1446} (m), \val{1421} (m), \val{1402}
+ (m), \val{1357} (w), \val{1278} (w), \val{1238} (s), \val{1214} (s),
+ \val{1172} (s), \val{1154} (m), \val{1101} (w), \val{1030} (w), \val{979}
+ (m), \val{874} (m), \val{846} (s), \val{818} (w), \val{798} (m), \val{744}
+ (w), \val{724} (m), \val{663} (w), \val{586} (w), \val{562} (w), \val{515}
+ (w).
+ %
+ \data*{UV-Vis} \SI{386}{\nano\metre} ($\varepsilon = \val{65984}$),
+ \SI{406}{\nano\metre} ($\varepsilon = \val{65378}$).
+ %
+ \data*{quantum yield} $\Phi = \val{0.74+-0.1}$\,.
+ \end{experimental}
+\end{sourcecode}
+
+\paragraph{Nearly Standard}
+Output with these options:
+
+\begin{sourcecode}
+ delta=(ppm),pos-number=sub,use-equal
+\end{sourcecode}
+
+\begin{experimental}[delta=(ppm),pos-number=sub,use-equal]
+ \sisetup{separate-uncertainty,per-mode=symbol,detect-all,range-phrase=--}
+ \data*{yield} \SI{17}{\milli\gram} yellow needles (\SI{0.04}{\milli\mole},
+ \SI{13}{\percent}).
+ %
+ \data{mp.} \SI{277}{\celsius} (DSC).
+ %
+ \NMR(600)[CDCl3] \val{2.01} (s, \#{24}, \pos{5}), \val{2.31} (s, \#{12},
+ \pos{1}), \val{6.72--6.74} (m, \#{2}, \pos{11}), \val{6.82} (s, \#{8},
+ \pos{3}), \val{7.05--7.07} (m, \#{2}, \pos{12}), \val{7.39--7.41} (m, \#{4},
+ \pos{9}), \val{7.48--7.49} (m, \#{4}, \pos{8}).
+ %
+ \NMR{13,C}(150)[CDCl3] \val{21.2} ($+$, \#{4}, \pos{1}), \val{23.4} ($+$,
+ \#{8}, \pos{5}), \val{126.0} ($+$, \#{4}, \pos{9}), \val{128.2} ($+$, \#{8},
+ \pos{3}), \val{130.8} ($+$, \#{2}, \pos{12}), \val{133.6} ($+$, \#{2},
+ \pos{11}), \val{137.0} ($+$, \#{4}, \pos{8}), \val{138.6} (q, \#{4},
+ \pos{2}), \val{140.6} (q, \#{2}, \pos{10}), \val{140.8} (q, \#{8}, \pos{4}),
+ \val{141.8} (q, \#{4}, \pos{6}), \val{145.6} (q, \#{2}, \pos{7}).
+ %
+ \data{MS}[DCP, EI, \SI{60}{\electronvolt}] \val{703} (2, \ch{M+}), \val{582}
+ (1), \val{462} (1), \val{249} (13), \val{120} (41), \val{105} (100).
+ %
+ \data{MS}[\ch{MeOH + H2O + KI}, ESI, \SI{10}{\electronvolt}] \val{720} (100,
+ \ch{M+ + OH-}), \val{368} (\ch{M+ + 2 OH-}).
+ %
+ \data{IR}[KBr] \val{3443} (w), \val{3061} (w), \val{2957} (m), \val{2918}
+ (m), \val{2856} (w), \val{2729} (w), \val{1725} (w), \val{1606} (s),
+ \val{1592} (s), \val{1545} (w), \val{1446} (m), \val{1421} (m), \val{1402}
+ (m), \val{1357} (w), \val{1278} (w), \val{1238} (s), \val{1214} (s),
+ \val{1172} (s), \val{1154} (m), \val{1101} (w), \val{1030} (w), \val{979}
+ (m), \val{874} (m), \val{846} (s), \val{818} (w), \val{798} (m), \val{744}
+ (w), \val{724} (m), \val{663} (w), \val{586} (w), \val{562} (w), \val{515}
+ (w).
+ %
+ \data*{UV-Vis} \SI{386}{\nano\metre} ($\varepsilon = \val{65984}$),
+ \SI{406}{\nano\metre} ($\varepsilon = \val{65378}$).
+ %
+ \data*{quantum yield} $\Phi = \val{0.74+-0.1}$\,.
+\end{experimental}
+
+\paragraph{Formatted List}
+Output with these options:
+
+\begin{sourcecode}
+ format=\bfseries,delta=(ppm),list=true,use-equal
+\end{sourcecode}
+
+\begin{experimental}[format=\bfseries,delta=(ppm),list=true,use-equal]
+ \sisetup{separate-uncertainty,per-mode=symbol,detect-all,range-phrase=--}
+ \data*{yield} \SI{17}{\milli\gram} yellow needles (\SI{0.04}{\milli\mole},
+ \SI{13}{\percent}).
+ %
+ \data{mp.} \SI{277}{\celsius} (DSC).
+ %
+ \NMR(600)[CDCl3] \val{2.01} (s, \#{24}, \pos{5}), \val{2.31} (s, \#{12},
+ \pos{1}), \val{6.72--6.74} (m, \#{2}, \pos{11}), \val{6.82} (s, \#{8},
+ \pos{3}), \val{7.05--7.07} (m, \#{2}, \pos{12}), \val{7.39--7.41} (m, \#{4},
+ \pos{9}), \val{7.48--7.49} (m, \#{4}, \pos{8}).
+ %
+ \NMR{13,C}(150)[CDCl3] \val{21.2} ($+$, \#{4}, \pos{1}), \val{23.4} ($+$,
+ \#{8}, \pos{5}), \val{126.0} ($+$, \#{4}, \pos{9}), \val{128.2} ($+$, \#{8},
+ \pos{3}), \val{130.8} ($+$, \#{2}, \pos{12}), \val{133.6} ($+$, \#{2},
+ \pos{11}), \val{137.0} ($+$, \#{4}, \pos{8}), \val{138.6} (q, \#{4},
+ \pos{2}), \val{140.6} (q, \#{2}, \pos{10}), \val{140.8} (q, \#{8}, \pos{4}),
+ \val{141.8} (q, \#{4}, \pos{6}), \val{145.6} (q, \#{2}, \pos{7}).
+ %
+ \data{MS}[DCP, EI, \SI{60}{\electronvolt}] \val{703} (2, \ch{M+}), \val{582}
+ (1), \val{462} (1), \val{249} (13), \val{120} (41), \val{105} (100).
+ %
+ \data{MS}[\ch{MeOH + H2O + KI}, ESI, \SI{10}{\electronvolt}] \val{720} (100,
+ \ch{M+ + OH-}), \val{368} (\ch{M+ + 2 OH-}).
+ %
+ \data{IR}[KBr] \val{3443} (w), \val{3061} (w), \val{2957} (m), \val{2918}
+ (m), \val{2856} (w), \val{2729} (w), \val{1725} (w), \val{1606} (s),
+ \val{1592} (s), \val{1545} (w), \val{1446} (m), \val{1421} (m), \val{1402}
+ (m), \val{1357} (w), \val{1278} (w), \val{1238} (s), \val{1214} (s),
+ \val{1172} (s), \val{1154} (m), \val{1101} (w), \val{1030} (w), \val{979}
+ (m), \val{874} (m), \val{846} (s), \val{818} (w), \val{798} (m), \val{744}
+ (w), \val{724} (m), \val{663} (w), \val{586} (w), \val{562} (w), \val{515}
+ (w).
+ %
+ \data*{UV-Vis} \SI{386}{\nano\metre} ($\varepsilon = \val{65984}$),
+ \SI{406}{\nano\metre} ($\varepsilon = \val{65378}$).
+ %
+ \data*{quantum yield} $\Phi = \val{0.74+-0.1}$\,.
+\end{experimental}
+
+\paragraph{Crazy}
+Output for these options:
+
+\begin{sourcecode}
+ format=\color{red}\itshape,
+ list=true,
+ delta=\textcolor{green}{\ch{M+ + H2O}},
+ pos-number=side,
+ coupling-unit=\mega\gram\per\square\second,
+ list-setup=,
+ use-equal
+\end{sourcecode}
+
+\begin{experimental}[
+ format=\color{red}\itshape,
+ list=true,
+ delta=\textcolor{green}{\ch{M+ + H2O}},
+ pos-number=side,
+ coupling-unit=\mega\gram\per\square\second,
+ list-setup=,use-equal]
+ \sisetup{separate-uncertainty,per-mode=symbol,detect-all,range-phrase=--}
+ \data*{yield} \SI{17}{\milli\gram} yellow needles (\SI{0.04}{\milli\mole},
+ \SI{13}{\percent}).
+ %
+ \data{mp.} \SI{277}{\celsius} (DSC).
+ %
+ \NMR(600)[CDCl3] \val{2.01} (s, \#{24}, \pos{5}), \val{2.31} (s, \#{12},
+ \pos{1}), \val{6.72--6.74} (m, \#{2}, \pos{11}), \val{6.82} (s, \#{8},
+ \pos{3}), \val{7.05--7.07} (m, \#{2}, \pos{12}), \val{7.39--7.41} (m, \#{4},
+ \pos{9}), \val{7.48--7.49} (m, \#{4}, \pos{8}).
+ %
+ \NMR{13,C}(150)[CDCl3] \val{21.2} ($+$, \#{4}, \pos{1}), \val{23.4} ($+$,
+ \#{8}, \pos{5}), \val{126.0} ($+$, \#{4}, \pos{9}), \val{128.2} ($+$, \#{8},
+ \pos{3}), \val{130.8} ($+$, \#{2}, \pos{12}), \val{133.6} ($+$, \#{2},
+ \pos{11}), \val{137.0} ($+$, \#{4}, \pos{8}), \val{138.6} (q, \#{4},
+ \pos{2}), \val{140.6} (q, \#{2}, \pos{10}), \val{140.8} (q, \#{8}, \pos{4}),
+ \val{141.8} (q, \#{4}, \pos{6}), \val{145.6} (q, \#{2}, \pos{7}).
+ %
+ \data{MS}[DCP, EI, \SI{60}{\electronvolt}] \val{703} (2, \ch{M+}), \val{582}
+ (1), \val{462} (1), \val{249} (13), \val{120} (41), \val{105} (100).
+ %
+ \data{MS}[\ch{MeOH + H2O + KI}, ESI, \SI{10}{\electronvolt}] \val{720} (100,
+ \ch{M+ + OH-}), \val{368} (\ch{M+ + 2 OH-}).
+ %
+ \data{IR}[KBr] \val{3443} (w), \val{3061} (w), \val{2957} (m), \val{2918}
+ (m), \val{2856} (w), \val{2729} (w), \val{1725} (w), \val{1606} (s),
+ \val{1592} (s), \val{1545} (w), \val{1446} (m), \val{1421} (m), \val{1402}
+ (m), \val{1357} (w), \val{1278} (w), \val{1238} (s), \val{1214} (s),
+ \val{1172} (s), \val{1154} (m), \val{1101} (w), \val{1030} (w), \val{979}
+ (m), \val{874} (m), \val{846} (s), \val{818} (w), \val{798} (m), \val{744}
+ (w), \val{724} (m), \val{663} (w), \val{586} (w), \val{562} (w), \val{515}
+ (w).
+ %
+ \data*{UV-Vis} \SI{386}{\nano\metre} ($\varepsilon = \val{65984}$),
+ \SI{406}{\nano\metre} ($\varepsilon = \val{65378}$).
+ %
+ \data*{quantum yield} $\Phi = \val{0.74+-0.1}$\,.
+\end{experimental}
+
+\subsection{The \chemmodule*{thermodynamics} Module}\label{sec:thermodynamics-module}
+
+The \chemmodule{thermodynamics} module loads the \pkg{siunitx}
+package~\cite{pkg:siunitx}.
+
+\subsubsection{The \cs*{state} Macro}
+
+\begin{commands}
+ \command{state}[\oarg{options}\marg{symbol}]
+ Typeset a state variable.
+\end{commands}
+
+This macro can be used to write the thermodynamic state variables.
+\begin{example}
+ \state{A}, \state[subscript-left=f]{G} ,
+ \state[subscript-right=\ch{Na}]{E},
+ \state[superscript-right=\SI{1000}{\celsius}]{H}
+\end{example}
+
+These options are available:
+\begin{options}
+ \keyval{pre}{text}\Module{thermodynamics}\Default{\cs{changestate}}
+ Code inserted before the variable. Inserted in text mode.
+ \keyval{post}{text}\Module{thermodynamics}\Default
+ Code inserted after the variable. Inserted in text mode.
+ \keyval{superscript-left}{text}\Module{thermodynamics}\Default
+ The left superscript. Inserted in text mode.
+ \keyval{superscript-right}{text}\Module{thermodynamics}\Default{\cs{standardstate}}
+ The right superscript. Inserted in text mode.
+ \keyval{superscript}{text}\Module{thermodynamics}
+ An alias of \option{superscript-right}.
+ \keyval{subscript-left}{text}\Module{thermodynamics}\Default
+ The left subscript. Inserted in text mode.
+ \keyval{subscript-right}{text}\Module{thermodynamics}\Default
+ The right subscript. Inserted in text mode.
+ \keyval{subscript}{text}\Module{thermodynamics}
+ An alias of \option{subscript-left}.
+\end{options}
+
+\subsubsection{Thermodynamic Variables}
+
+The \chemmodule{thermodynamics} module provides a few commands for specific
+thermodynamic variables:
+\begin{commands}
+ \command{enthalpy}[\sarg\oarg{options}\darg{subscript}\marg{value}]
+ Typeset the amount of enthalpy.
+ \command{entropy}[\sarg\oarg{options}\darg{subscript}\marg{value}]
+ Typeset the amount of entropy.
+ \command{gibbs}[\sarg\oarg{options}\darg{subscript}\marg{value}]
+ Typeset the amount of Gibbs enthalpy.
+\end{commands}
+
+Their usage is pretty much self-explaining:
+\begin{example}[side-by-side]
+ \enthalpy{123} \par
+ \entropy{123} \par
+ \gibbs{123}
+\end{example}
+The argument \darg{subscript} adds a subscript for specification, \sarg\ hides
+number and unit:
+\begin{example}[side-by-side]
+ \enthalpy(r){123} \par
+ \enthalpy*{123} \par
+\end{example}
+
+\begin{options}
+ \keyval{pre}{text}\Module{thermodynamics}\Default{\cs{changestate}}
+ Code inserted before the variable. Inserted in text mode.
+ \keyval{post}{text}\Module{thermodynamics}\Default
+ Code inserted after the variable. Inserted in text mode.
+ \keyval{superscript-left}{text}\Module{thermodynamics}\Default
+ The left superscript. Inserted in text mode.
+ \keyval{superscript-right}{text}\Module{thermodynamics}\Default{\cs{standardstate}}
+ The right superscript. Inserted in text mode.
+ \keyval{superscript}{text}\Module{thermodynamics}
+ An alias of \option{superscript-right}.
+ \keyval{subscript-left}{text}\Module{thermodynamics}\Default
+ The left subscript. Inserted in text mode.
+ \keyval{subscript-right}{text}\Module{thermodynamics}\Default
+ The right subscript. Inserted in text mode.
+ \keyval{subscript}{text}\Module{thermodynamics}
+ An alias of \option{subscript-left}.
+ \keychoice{subscript-pos}{left,right}\Module{thermodynamics}\Default{left}
+ Determines wether the subscript given in \darg{subscript} is placed to the
+ left or the right of the variable.
+ \keyval{symbol}{symbol}\Module{thermodynamics}\Default
+ The symbol of the variable. Inserted in math mode.
+ \keyval{unit}{unit}\Module{thermodynamics}\Default
+ A valid \pkg{siunitx} unit.
+\end{options}
+
+The default values depend on the command.
+\begin{example}[side-by-side]
+ \enthalpy[unit=\kilo\joule]{-285} \par
+ \gibbs[pre=]{0} \par
+ \entropy[pre=$\Delta$,superscript=]{56.7}
+\end{example}
+The unit is set corresponding to the rules of \pkg{siunitx} and depends on
+its settings:
+\begin{example}[side-by-side]
+ \enthalpy{-1234.56e3} \par
+ \sisetup{
+ per-mode=symbol,
+ exponent-product=\cdot,
+ output-decimal-marker={,},
+ group-four-digits=true
+ }
+ \enthalpy{-1234.56e3}
+\end{example}
+
+\subsubsection{Create New Variables or Redefine Existing Ones}
+
+\begin{commands}
+ \command{NewChemState}[\marg{cs}\marg{options}]
+ Define new state commands like \cs{enthalpy}. Gives an error is \meta{cs}
+ already exists.
+ \command{RenewChemState}[\marg{cs}\marg{options}]
+ Redefine existing state commands.
+ \command{DeclareChemState}[\marg{cs}\marg{options}]
+ Like \cs{NewChemState} but gives now error if \meta{cs} already exists.
+ \command{ProvideChemState}[\marg{cs}\marg{options}]
+ Define new state commands like \cs{enthalpy}. Defines \meta{cs} only if
+ it is not defined, yet.
+\end{commands}
+The argument \meta{options} is a comma separated list of key/value options:
+\begin{options}
+ \keyval{pre}{text}\Module{thermodynamics}\Default{\cs{changestate}}
+ Code inserted before the variable. Inserted in text mode.
+ \keyval{post}{text}\Module{thermodynamics}\Default
+ Code inserted after the variable. Inserted in text mode.
+ \keyval{superscript-left}{text}\Module{thermodynamics}\Default
+ The left superscript. Inserted in text mode.
+ \keyval{superscript-right}{text}\Module{thermodynamics}\Default{\cs{standardstate}}
+ The right superscript.
+ \keyval{superscript}{text}\Module{thermodynamics}
+ An alias of \option{superscript-right}.
+ \keyval{subscript-left}{text}\Module{thermodynamics}\Default
+ The left subscript. Inserted in text mode.
+ \keyval{subscript-right}{text}\Module{thermodynamics}\Default
+ The right subscript. Inserted in text mode.
+ \keyval{subscript}{text}\Module{thermodynamics}
+ An alias of \option{subscript-left}.
+ \keychoice{subscript-pos}{left,right}\Module{thermodynamics}\Default{left}
+ Determines wether the subscript given in \darg{subscript} is placed to the
+ left or the right of the variable.
+ \keyval{symbol}{symbol}\Module{thermodynamics}\Default
+ The symbol of the variable.
+ \keyval{unit}{unit}\Module{thermodynamics}\Default
+ A valid \pkg{siunitx} unit.
+\end{options}
+
+\begin{example}
+ \NewChemState\Helmholtz{ symbol=A , unit=\kilo\joule\per\mole }
+ \NewChemState\ElPot{ symbol=E , subscript-pos=right , superscript= , unit=\volt }
+ \Helmholtz{123.4} \par
+ \ElPot{-1.1} \par
+ \ElPot[superscript=0]($\ch{Sn}|\ch{Sn^2+}||\ch{Pb^2+}|\ch{Pb}$){0.01} \par
+ \RenewChemState\enthalpy{ symbol=h , unit=\joule} \par
+ \enthalpy(f){12.5}
+\end{example}
+
+The existing commands have been defined like this:
+\begin{sourcecode}
+ \NewChemState \enthalpy{ symbol = H, unit = \kilo\joule\per\mole }
+ \NewChemState \entropy { symbol = S, unit = \joule\per\kelvin\per\mole, pre = }
+ \NewChemState \gibbs { symbol = G, unit = \kilo\joule\per\mole }
+\end{sourcecode}
+
+So -- for following thermodynamic conventions -- one could define a molar and
+an absolute variable:
+\begin{example}
+ \RenewChemState\enthalpy{symbol=h,superscript=,unit=\kilo\joule\per\mole}% molar
+ \NewChemState\Enthalpy{symbol=H,superscript=,unit=\kilo\joule}% absolute
+ \enthalpy{-12.3} \Enthalpy{-12.3}
+\end{example}
+
+\subsection{The \chemmodule*{units} Module}\label{sec:units-module}
+
+The \chemmodule{units} module loads the \pkg{siunitx}
+package~\cite{pkg:siunitx}.
+
+In chemistry some non-SI units are very common. \pkg{siunitx} provides the
+command
+\begin{commands}
+ \command*{DeclareSIUnit}[\marg{cs}\marg{unit}]
+ Define \meta{cs} to be a valid unit command inside \pkg{siunitx}' macros
+ \cs*{SI} and \cs*{si} which represents \meta{unit}.
+\end{commands}
+to add arbitrary units. \chemmacros\ uses that command to provide some
+units. Like all \pkg{siunitx} units they're only valid inside
+\cs*{SI}\marg{num}\marg{unit} and \cs*{si}\marg{unit}.
+\begin{commands}
+ \command{atmosphere} \si{\atmosphere}
+ \command{atm} \si{\atm}
+ \command{calory} \si{\calory}
+ \command{cal} \si{\cal}
+ \command{cmc} \si{\cmc} \par
+ The units \cs{cmc}, \cs{molar}, and \cs{Molar} are defined by the
+ package \pkg{chemstyle} as well. \chemmacros\ only defines them, if
+ \pkg{chemstyle} is not loaded.
+ \command{molar} \si{\molar}
+ \command{moLar} \si{\moLar}
+ \command{Molar} \si{\Molar}
+ \command{MolMass} \si{\MolMass}
+ \command{normal} \si{\normal}
+ \command{torr} \si{\torr}
+\end{commands}
+
+By the way: \cs*{mmHg} \si{\mmHg} already is defined by \pkg{siunitx}.
+
+\section{Internal Modules}
+
+\subsection{The \chemmodule*{tikz} Module}\label{sec:tikz-module}
+
+The \chemmodule{tikz} module loads the \pkg{tikz} package~\cite{pkg:pgf} and
+the \TikZ\ library \code{calc}.
+
+\subsubsection{For Users}
+The \chemmodule{tikz} module defines a few arrow tips:
+\begin{tikzcode}
+ \arrowtip{el}
+ An arrow tip: \verbcode+\tikz\draw[-el](0,0)--(1,0);+
+ \tikz\draw[-el](0,0)--(1,0);
+ \arrowtip{left el}
+ An arrow tip: \verbcode+\tikz\draw[-left el](0,0)--(1,0);+
+ \tikz\draw[-left el](0,0)--(1,0);
+ \arrowtip{right el}
+ An arrow tip: \verbcode+\tikz\draw[-right el](0,0)--(1,0);+
+ \tikz\draw[-right el](0,0)--(1,0);
+\end{tikzcode}
+
+The\sinceversion{5.3} \chemmodule{tikz} module also loads the libraries
+\code{calc} and \code{decorations.pathmorphing}. It uses those libraries for
+defining a new decoration \tikzdecoration{wave}.
+\begin{example}[side-by-side]
+ \begin{tikzpicture}
+ \draw[decorate,decoration=wave] (0,0) -- (2,0) ;
+ \end{tikzpicture}
+\end{example}
+
+\subsubsection{For Module Writers}
+The \chemmodule{tikz} module provides some macros for common \TikZ\
+functions. This allows to use expl3's powerful function variants for
+expansion control.
+
+\begin{commands}
+ \explcommand{c_chemmacros_other_colon_tl}
+ A constant tokenlist which contains a colon with category code~12 (other).
+ This is useful since \TikZ\ sometimes expects an other colon and in an
+ expl3 programming environment \code{:} has category code~11 (letter).
+ \explcommand{chemmacros_tikz_picture:nn}[ \marg{options} \marg{code}]
+ Defined as \verbcode+\tikzpicture[{#1}] #2 \endtikzpicture+.
+ \explcommand{chemmacros_tikz:nn}[ \marg{options} \marg{code}]
+ Defined as \verbcode+\tikz[{#1}]{#2}+.
+ \explcommand{chemmacros_tikz_draw:n}[ \marg{options}]
+ Defined as \verbcode+\draw[{#1}]+.
+ \explcommand{chemmacros_tikz_node:n}[ \marg{options}]
+ Defined as \verbcode+\node[{#1}]+.
+ \explcommand{chemmacros_tikz_shade:n}[ \marg{options}]
+ Defined as \verbcode+\shade[{#1}]+.
+ \explcommand{chemmacros_tikz_shadedraw:n}[ \marg{options}]
+ Defined as \verbcode+\shadedraw[{#1}]+.
+ \explcommand{chemmacros_tikz_node_in_draw:n}[ \marg{options}]
+ Defined as \verbcode+node[{#1}]+.
+\end{commands}
+
+\subsection{The \chemmodule*{xfrac} Module}\label{sec:xfrac-module}
+
+The \chemmodule{xfrac} module loads the package
+\pkg{xfrac}~\cite{bnd:l3packages}. For the following explanations it will be
+helpful if you know about said package and how it works first. This module is
+a support module that defines the macro
+\begin{commands}
+ \command{chemfrac}[\oarg{type}\marg{numerator}\marg{denominator}]
+ \meta{type} can either be \code{text} or \code{superscript}.
+\end{commands}
+This macro calls a certain instance of the \pkg{xfrac} \code{text} template,
+depending on the option \meta{type} and the current font family. If used
+\cs{chemfrac} looks if an instance
+\begin{center}
+ \code{chemmacros-frac-\cs*{f@family}-\meta{type}}
+\end{center}
+exists. If yes this instance is used, if no the instance
+\code{chemmacros-frac-default-\meta{type}} is used. The \code{default}
+instances are the same as the ones for \code{cmr}.
+
+\begin{table}
+ \centering
+ \newcommand*\showfrac[1]{%
+ \code{#1} &
+ \fontfamily{#1}\selectfont
+ \chemfrac[text]{2}{3} &
+ \fontfamily{#1}\selectfont
+ \chemfrac[superscript]{2}{3}%
+ }
+ \caption{Predefined \chemmodule{xfrac} \code{text} instances.}
+ \label{tab:xfrac}
+ \begin{tabular}{llcc}
+ \toprule
+ \bfseries font family & \bfseries text & \bfseries superscript \\
+ \midrule
+ \showfrac{cmr} \\
+ \showfrac{lmr} \\
+ \showfrac{LinuxLibertineT-TLF} \\
+ \showfrac{LinuxLibertineT-TOsF} \\
+ \bottomrule
+ \end{tabular}
+\end{table}
+
+The \chemmodule{xfrac} module defines instances some font families, they are
+listed and demonstrated in table~\vref{tab:xfrac}. The \code{superscript}
+type fractions \emph{look} larger than the \code{text} types. The reason is
+that the \code{superscript} types are typically used with a smaller font size.
+Let's take a look at an example where both instances are used:
+\begin{example}[side-by-side]
+ \chemsetup[redox]{pos=top}
+ \code{superscript}:
+ \ch{"\ox{1/3,I}" {}3+}
+
+ \chemsetup[redox]{pos=side}
+ \code{text}: \ox{1/3,I3+}
+
+ \huge
+ \chemsetup[redox]{pos=top}
+ \code{superscript}:
+ \ch{"\ox{1/3,I}" {}3+}
+
+ \chemsetup[redox]{pos=side}
+ \code{text}: \ox{1/3,I3+}
+\end{example}
+
+If you define instances for other families please feel free to submit them to
+me (see section~\vref{sec:submitting-module}) so they can be added to the
+\chemmodule{xfrac} module.
+
+\appendix
+\part{Appendix}
+\section{Own Modules}\label{sec:own-modules}
+\subsection{How To}
+
+If you have additional functionality which you think might be useful as a
+\chemmacros\ module then you can easily write one yourself. The module must
+be a file in a path where \TeX\ can find it following a certain naming
+scheme. The file for a module \chemmodule*{foo} \emph{must be named}
+\code{chemmacros.module.foo.code.tex}.
+
+\begin{commands}
+ \command{ChemModule}[\sarg\marg{name}\marg{description}\oarg{minimal
+ compatibility version}]
+ Register module \meta{name}. The optional argument \meta{minimal
+ compatibility version} ensures that this module is only loaded if the
+ option \option{compatibility} has a high enough version number. If it is
+ omitted the module can be loaded in each version~5.0 or higher.
+\end{commands}
+
+The first line in the file then should look similar to this:
+\begin{sourcecode}
+ \ChemModule{foo}{2015/07/14 description of foo}
+\end{sourcecode}
+This registers module \chemmodule*{foo} which means \chemmacros\ will accept
+this file as a valid module.
+
+Since \chemmacros\ is written using expl3 \cs{ChemModule} starts an expl3
+programming environment. If you don't want that but rather want to write your
+module using traditional \LaTeXe\ methods then use the starred variant:
+\begin{sourcecode}
+ \ChemModule*{foo}{2015/07/14 description of foo}
+\end{sourcecode}
+In both variants \code{@} has category code~11 (letter).
+
+Since new modules very likely might rely on code provided first in a certain
+version of \chemmacros\ you might want to make sure that your module only is
+loaded when the compatibility mode is high enough to provide the features you
+want:
+\begin{sourcecode}
+ \ChemModule{foo}{2015/10/14 description of foo}[5.2]
+\end{sourcecode}
+
+You should be aware that your module \emph{will not be loaded} with
+\verbcode+\usechemmodule{all}+! The pseudo-module \chemmodule{all} contains a
+manually maintained list of the modules that are loaded by it.
+
+If you decide to write your module \chemmodule*{foo} using expl3 and add
+options you want to be able to set using
+\cs{chemsetup}\Oarg{foo}\marg{options} please make sure you define (and set)
+them with the following macros:
+\begin{commands}
+ \explcommand{chemmacros_define_keys:nn}[ \marg{module} \marg{key definitions}]
+ Define l3keys options for the module \meta{module}. This is a wrapper for
+ \explcs*{keys_define:nn} \Marg{chemmacros/\meta{module}} \marg{key
+ definitions}.
+ \explcommand{chemmacros_set_keys:nn}[ \marg{module} \marg{input}]
+ Sets l3keys options for the module \meta{module}. This is a wrapper for
+ \explcs*{keys_set:nn} \Marg{chemmacros/\meta{module}} \marg{input}.
+\end{commands}
+Also (\emph{especially if you consider submitting the module, see
+ section~\vref{sec:submitting-module}}) please follow the expl3 naming
+conventions for variables and functions, \ie, use \code{chemmacros} as expl3
+module name:
+\begin{sourcecode}
+ \tl_new:N \l__chemmacros_my_internal_variable_tl
+ \tl_new:N \l_chemmacros_my_public_variable_tl
+ \cs_new:Npn \__chemmacros_my_internal_function:n #1 { ... }
+ \cs_new_protected:Npn \chemmacros_my_public_function:n #1 { ... }
+ \NewDocumentCommand \publicfunction {m}
+ { \chemmacros_my_public_function:n {#1} }
+\end{sourcecode}
+You will find more details on the naming conventions in \code{interface3.pdf}
+which most likely is available on your system:
+\begin{lbash}
+ texdoc interface3
+\end{lbash}
+If you haven't read section~\vref{sec:base-module} about the \chemmodule{base}
+module, yet, please have a look. There some macros for module writers are
+described. Also other modules define macros for module writers which may be
+useful.
+
+\subsection{Submitting a Module}\label{sec:submitting-module}
+
+If you have written a module and feel it might be useful for other users
+please feel free to contact me and submit the module. I will surely take at
+look at both functionality and code and if I feel that it adds value to
+\chemmacros\ I will add it to the package. Requirement for this is that the
+module is licensed with the \LPPL\ (v1.3 or later) and that I take over
+maintenance (according to the \enquote{maintainer} status of the \lppl).
+
+Please do \emph{not} submit your module via pull request but send me the files
+directly. In the best case you also have a short piece of documentation.
+
+\section{Suggestions, Bug Reports, Support}\label{sec:sugg-bug-reports}
+
+\paragraph{Support}
+If you need support or help with anything regarding \chemmacros\ please use
+the usual support forums
+\begin{itemize}
+ \item \url{http://www.golatex.de/} or
+ \item \url{http://texwelt.de/wissen/} if you speak German,
+ \item \url{http://www.latex-community.org/forum/} or
+ \item \url{http://tex.stackexchange.com/} if you speak English
+\end{itemize}
+or go the \emph{dedicated support forum}
+\begin{itemize}
+ \item \url{http://www.mychemistry.eu/forums/forum/chemmacros/}
+\end{itemize}
+where you can be sure that I will see the question.
+
+\paragraph{Suggestions}
+If you have any suggestions on how \chemmacros\ could be improved, adding
+missing features \etc, please feel free to contact me via
+\email{contact@mychemistry.eu}.
+
+\paragraph{Bug reports}
+If you find any bugs, \ie, errors (something not working as described,
+conflicts with other packages, \ldots) then please go to
+\url{https://github.com/cgnieder/chemmacros/issues/} and open a new issue
+describing the error including a minimal working example.
+
+\end{document}