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authorKarl Berry <karl@freefriends.org>2015-09-12 21:23:52 +0000
committerKarl Berry <karl@freefriends.org>2015-09-12 21:23:52 +0000
commitaf6faae1a8553e2c55f7980152d84d8cf4ac5a96 (patch)
treec0e8e756f5e5118331df38ec867e51d67a8d0f5d /Master/texmf-dist/tex/latex/chemmacros
parentb8a8a5629c2e03bdf95ebe04a220c4568a1dad14 (diff)
chemmacros (12sep15)
git-svn-id: svn://tug.org/texlive/trunk@38359 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/tex/latex/chemmacros')
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex131
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex56
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex264
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex152
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex42
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex72
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex235
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex125
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex165
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex211
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex622
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex570
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex118
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex84
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex185
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex403
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex213
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex469
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex89
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex143
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex143
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex52
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex137
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty4150
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty4100
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty243
26 files changed, 9137 insertions, 4037 deletions
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex
new file mode 100644
index 00000000000..2d0346d5b79
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex
@@ -0,0 +1,131 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/06/09 acid/base}
+
+\chemmacros_load_modules:n {charges}
+
+% --------------------------------------------------------------------------
+\tl_new:N \l__chemmacros_k_acid_tl
+\tl_new:N \l__chemmacros_k_base_tl
+\tl_new:N \l__chemmacros_k_water_tl
+
+\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
+ }
+
+\cs_new_eq:NN \chemmacros_p_style:n \textup
+
+\cs_new_protected:Npn \Ka
+ {
+ \ensuremath
+ {
+ \chemmacros_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_acid_tl }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \Kb
+ {
+ \ensuremath
+ {
+ \chemmacros_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_base_tl }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \Kw
+ {
+ \ensuremath
+ {
+ \chemmacros_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_water_tl }
+ }
+ }
+ }
+
+\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} } }
+
+\cs_new_protected:Npn \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 } } }
+ }
+ }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex
new file mode 100644
index 00000000000..53226a9aa90
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex
@@ -0,0 +1,56 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/06/09 load all libraries}
+
+\chemmacros_load_modules:n
+ {
+ base ,
+ lang ,
+ greek ,
+ chemformula ,
+ tikz ,
+ acid-base ,
+ charges ,
+ isotopes ,
+ mechanisms ,
+ newman ,
+ nomenclature ,
+ orbital ,
+ particles ,
+ phases ,
+ reactions ,
+ redox ,
+ scheme ,
+ spectroscopy ,
+ symbols ,
+ thermodynamics ,
+ units ,
+ xfrac
+ }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex
new file mode 100644
index 00000000000..eab20de2076
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex
@@ -0,0 +1,264 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/25 basic chemmacros module}
+
+% --------------------------------------------------------------------------
+\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#1} {#2}
+ {
+ \cs_if_free:NTF ##1
+ { #3 }
+ { \msg_error:nnn {chemmacros} {new-#1} {##1} }
+ }
+ \exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2}
+ {
+ \cs_if_free:NTF ##1
+ { \msg_error:nnn {chemmacros} {renew-#1} {##1} }
+ { #3 }
+ }
+ \exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3}
+ \exp_args:Nc \NewDocumentCommand {ProvideChem#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.
+ }
+ }
+
+\NewDocumentCommand \NewChemMacroset {mmm}
+ { \cs_new_protected:Npn \chemmacros_new_macroset:nnn {#1} {#2} {#3} }
+
+\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. }
+ }
+
+% --------------------------------------------------------------------------
+% 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: }
+ }
+
+% --------------------------------------------------------------------------
+% some checks at begin document:
+\bool_new:N \l__chemmacros_in_document_bool
+\bool_new:N \l__chemmacros_chemstyle_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 }
+ }
+
+% --------------------------------------------------------------------------
+% 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 { o m }
+ {
+ \IfNoValueTF {#1}
+ { \keys_set:nn {chemmacros} {#2} }
+ { \keys_set:nn { chemmacros / #1 } {#2} }
+ }
+
+\keys_define:nn {chemmacros}
+ { 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:nn #1#2
+ {
+ \tl_if_blank:nTF {#2}
+ { \RequirePackage {#1} }
+ { \RequirePackage {#1} [#2] }
+ \keys_define:nn {chemmacros}
+ {
+ #1 .choice: ,
+ #1 / unknown .code:n =
+ \keys_set:no {#1} { \l_keys_key_tl = ##1 }
+ }
+ }
+
+% --------------------------------------------------------------------------
+
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex
new file mode 100644
index 00000000000..36a190a85ed
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex
@@ -0,0 +1,152 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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
+
+
+\keys_define:nn { chemmacros / charges }
+ {
+ circletype .choice: ,
+ circletype / math .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_chem_bool
+ \bool_set_false:N \l_chemformula_formal_chem_bool
+ } ,
+ circletype / chem .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_chem_bool
+ \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
+ \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
+ \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
+ \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
+ }
+ }
+ }
+
+\chemmacros_new_macroset:nnn {Charge} {mm}
+ { \chemmacros_new_charge_command:Nn #1 {#2} }
+
+\chemmacros_new_macroset:nnn {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: } }
+
+\keys_define:nn {chemmacros/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/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex
new file mode 100644
index 00000000000..56c469f6245
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex
@@ -0,0 +1,42 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/25 chemformula integration}
+
+\chemmacros_load_module:n {charges}
+
+\chemmacros_integrate_package:nn {chemformula} {2015/08/19}
+
+\RequirePackage{amstext}
+
+% --------------------------------------------------------------------------
+% let's make use of `chemformula' inside some of `chemmacros' commands:
+\cs_new_protected:Npn \chemmacros_chemformula:n #1
+ { \chemformula_chcpd:nn {} {#1} }
+\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex
new file mode 100644
index 00000000000..72180d595af
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/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 2011-2015 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:
+\keys_define:nn {chemmacros}
+ {
+ 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/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex
new file mode 100644
index 00000000000..6a788d8373c
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/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 2011-2015 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
+
+\keys_define:nn {chemmacros/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/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex
new file mode 100644
index 00000000000..45d7d267abc
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex
@@ -0,0 +1,125 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/21 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
+
+% 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} }
+ }
+
+\DeclareExpandableDocumentCommand \ChemTranslate {m}
+ { \chemmacros_translate:n {#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
+ }
+}
+
+\keys_define:nn {chemmacros}
+ {
+ 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 }
+ } ,
+ % do we still need these?
+ german .meta:n = { language = german } ,
+ german .meta:n = { language = ngerman } ,
+ language .initial:n = auto
+ }
+
+% --------------------------------------------------------------------------
+\DeclareTranslationFallback {scheme-name} {Scheme}
+\DeclareTranslation {German} {scheme-name} {Schema}
+
+\DeclareTranslationFallback {scheme-list} {List~ of~ Schemes}
+\DeclareTranslation {German} {scheme-list} {Verzeichnis~ der~ Schemata}
+
+% --------------------------------------------------------------------------
+\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}}
+
+% --------------------------------------------------------------------------
+\DeclareTranslation{German}{phase-sld}{ f }
+\DeclareTranslation{German}{phase-lqd}{ f\/l }
+
+% --------------------------------------------------------------------------
+\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 }
+% --------------------------------------------------------------------------
+
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex
new file mode 100644
index 00000000000..a2b3d205069
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/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 2011-2015 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 }
+ }
+
+\keys_define:nn {chemmacros/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}
+ { \keys_set:nn {chemmacros/mechanisms} { type } }
+ { \keys_set:nn {chemmacros/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/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex
new file mode 100644
index 00000000000..8d1df135388
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex
@@ -0,0 +1,211 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/13 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
+
+\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_decimal: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: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 }
+ { \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: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 }
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex
new file mode 100644
index 00000000000..c13f3b10ded
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex
@@ -0,0 +1,622 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/09/09 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:
+ }
+
+\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 \ProvideChemIUPAC { mm }
+ { \chemmacros_provide_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \LetChemIUPAC { mm }
+ { \chemmacros_let_iupac:NN #1 #2 }
+
+\keys_define:nn {chemmacros/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 }
+
+\keys_define:nn {chemmacros/nomenclature}
+ { 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 ) }
+
+% 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
+
+\keys_define:nn { chemmacros / 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
+ }
+
+\cs_new_protected:Npn \chemformula_hapto:n #1
+ {
+ \chemmacros_chemformula:n { \chemeta ^{#1} }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemformula_dento:n #1
+ {
+ \chemmacros_chemformula:n { \chemkappa ^{#1} }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemformula_bridge:n #1
+ {
+ \chemmacros_chemformula:n {\chemmu}
+ \tl_if_blank:nF { #1 }
+ {
+ \bool_if:NTF \l__chemmacros_bridge_super_bool
+ { \chemmacros_chemformula:n { {}^{#1} } }
+ { \chemmacros_chemformula:n { {}_{#1} } }
+ }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+% \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:
+ \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 / 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 .dim_set:N = \l__chemmacros_iupac_break_dim
+ }
+
+% #1: pre break
+% #2: post break
+% #3: no break
+\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:
+ }
+ }
+\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
+ }
+ }
+
+\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
+
+% #1: token
+% #2: arg spec
+\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} }
+ \char_set_active_eq:NN #1#2
+ }
+
+\cs_new_protected:Npn \chemmacros_remove_shorthand:N #1
+ {
+ \chemmacros_define_iupac_shorthand:Npn #1 {}
+ \seq_remove_all:Nn \l__chemmacros_iupac_shorthands_seq {#1}
+ }
+
+\cs_new_protected:Npn \chemmacros_activate_iupac_shorthands:n #1
+ {
+ \tl_map_inline:nn {#1}
+ {
+ \seq_if_in:NnT \l__chemmacros_iupac_shorthands_seq {##1}
+ { \char_set_catcode_active:N ##1 }
+ }
+ }
+\cs_new_protected:Npn \chemmacros_activate_all_iupac_shorthands:
+ {
+ \seq_map_inline:Nn \l__chemmacros_iupac_shorthands_seq
+ { \char_set_catcode_active:N ##1 }
+ }
+
+\NewDocumentCommand \DeclareChemIUPACShorthand {mm}
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+
+\NewDocumentCommand \NewChemIUPACShorthand {mm}
+ {
+ \seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1}
+ { \msg_error:nnn {chemmacros} {new-iupac-shorthand} {#1} }
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+ }
+
+\NewDocumentCommand \ProvideChemIUPACShorthand {mm}
+ {
+ \seq_if_in:NnF \l__chemmacros_iupac_shorthands_seq {#1}
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+ }
+
+\NewDocumentCommand \RenewChemIUPACShorthand {mm}
+ {
+ \seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1}
+ { \chemmacros_define_iupac_shorthand:NN #1#2 }
+ { \msg_error:nnn {chemmacros} {renew-iupac-shorthand} {#1} }
+ }
+
+\NewDocumentCommand \RemoveChemIUPACShorthand {m}
+ { \chemmacros_remove_shorthand:N #1 }
+
+\group_begin:
+\chemmacros_activate_all_iupac_shorthands:
+
+\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:
+ \chemmacros_if_compatiblity:nnT {<=} {5.2}
+ { \chemmacros_define_deprecated:NN \- - }
+ \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
+ { \chemmacros_activate_all_iupac_shorthands: }
+ {#1}
+ \l__chemmacros_tmpa_tl
+ \group_end:
+ }
+\group_end:
+
+\NewChemIUPACShorthand | \chemmacros_break_point:
+\NewChemIUPACShorthand - \chemmacros_break_point_hyphen:
+\NewChemIUPACShorthand ( \chemmacros_break_point_opening_paren:
+\NewChemIUPACShorthand ) \chemmacros_break_point_closing_paren:
+\NewChemIUPACShorthand [ \chemmacros_break_point_opening_bracket:
+\NewChemIUPACShorthand ] \chemmacros_break_point_closing_bracket:
+\NewChemIUPACShorthand ^ \chemmacros_superscript:n
+
+% 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 \-
+
+\NewDocumentCommand \iupac {m} { \chemmacros_iupac:n {#1} }
+
+% --------------------------------------------------------------------------
+% 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 { \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} }
+
+% 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
+\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape }
+
+\keys_define:nn { chemmacros / 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} } }
+
+\chemmacros_new_macroset:nnn {Latin} {mm}
+ { \chemmacros_define_latin:Nn #1 {#2} }
+
+\AtBeginDocument
+ {
+ % if chemstyle is loaded use chemstyle's definition:
+ \chemmacros_if_package_loaded:nTF {chemstyle}
+ {
+ \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}
+ }
+
+% --------------------------------------------------------------------------
+% 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}
+ }
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex
new file mode 100644
index 00000000000..e7f0eac2f56
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex
@@ -0,0 +1,570 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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
+ }
+
+\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: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
+ }
+
+\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: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
+ }
+
+\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: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
+ }
+
+\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: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
+ }
+
+\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: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
+\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:
+ }
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex
new file mode 100644
index 00000000000..110dd05c8ea
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex
@@ -0,0 +1,118 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/15 particles}
+
+\chemmacros_load_modules:n {charges,chemformula}
+
+% --------------------------------------------------------------------------
+% particles
+\cs_new_protected:Nn \chemmacros_define_particle:Nn
+ { \cs_set_protected:Npn #1 { \chemformula_chcpd:nn {} {#2} } }
+
+\chemmacros_new_macroset:nnn {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
+
+\keys_define:nn {chemmacros/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_chemformula:n { {}- } }
+ { \chemmacros_chemformula:n { #2- } }
+ }
+ \DeclareDocumentCommand #1 {o}
+ {
+ \group_begin:
+ \IfNoValueF {##1}
+ { \keys_set:nn {chemmacros/particles} {##1} }
+ \use:c {__chemmacros_ \chemmacros_remove_backslash:N #1:}
+ \group_end:
+ }
+ }
+
+\chemmacros_new_macroset:nnn {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 { H3O+ }
+\NewChemParticle \water { H2O }
+
+% electrophile:
+\NewChemParticle \El { E+ }
+
+% nucleophiles:
+\NewChemNucleophile \Nuc {Nu}
+\NewChemNucleophile \ba {ba}
+
+\ChemCompatibilityTo{5.2}
+ \DeclareChemDeprecated \Hto \Oxo
+ \DeclareChemDeprecated \Nu \Nuc
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex
new file mode 100644
index 00000000000..cbc6fe23039
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex
@@ -0,0 +1,84 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/06/09 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 }
+
+\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
+ }
+
+\chemmacros_new_macroset:nnn {Phase} {mm} { \chemmacros_define_phase:Nn #1 {#2} }
+
+\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 } }
+ }
+
+\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}
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex
new file mode 100644
index 00000000000..087cd521e69
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex
@@ -0,0 +1,185 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/14 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_if_exist:NTF \chapter
+ { \tl_set:Nn \l__chemmacros_reaction_heading_tl { \chapter* } }
+ { \tl_set:Nn \l__chemmacros_reaction_heading_tl { \section* } }
+
+\tl_set:Nn \l__chemmacros_reaction_lorname_tl { \chemmacros_translate:n {reaction} }
+\tl_set:Nn \reactionlistname { \chemmacros_translate:n {list-of-reactions} }
+
+\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 new tagform
+\newtagform {reaction} {\{} {\}}
+\newcounter {chemmacros_save_reaction}
+\newcounter {reaction}
+
+\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} }
+ }
+
+\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_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_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: }
+ }
+\cs_generate_variant:Nn \chemmacros_reaction_env:nnnn {nnnV}
+
+\cs_new_protected:Npn \chemmacros_reaction_read:nnw #1#2#3 \end
+ {
+ \begin{#1}#2
+ \chemformula_ch:nn {} {#3}
+ \end{#1}
+ \end
+ }
+
+\chemmacros_new_environment_macroset:nnn {Reaction} {mO{}m}
+ { \chemmacros_define_reaction:nnn {#1} {#3} {#2} }
+
+\NewChemReaction {reaction} {equation}
+\NewChemReaction {reaction*} {equation*}
+\NewChemReaction {reactions} {align}
+\NewChemReaction {reactions*} {align*}
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex
new file mode 100644
index 00000000000..1b9ace3108a
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex
@@ -0,0 +1,403 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/09/11 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
+\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:
+ }
+
+\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 }
+ }
+
+\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
+ }
+
+\keys_define:nn {chemmacros/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
+ }
+
+% \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:
+ \keys_set:nn {chemmacros/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 }
+
+\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
+\keys_define:nn {chemmacros/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}
+ }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex
new file mode 100644
index 00000000000..5963e3e2260
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex
@@ -0,0 +1,213 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/06/09 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
+
+% --------------------------------------------------------------------------
+% #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:n ##1 {#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}}
+ ]{los}
+ }
+
+\chemmacros_define_float_method:nnn {memoir}
+ { \chemmacros_if_class_loaded_p:n {memoir} }
+ {
+ \newfloat [chapter] {scheme} {los} {\chemmacros_translate:n {#1-name}}
+ \cs_set:Npn \thescheme {\thechapter.\@arabic\c@scheme}
+ \newlistof {listofschemes} {los} {\chemmacros_translate:n {#1-list}}
+ \newlistentry [chapter] {scheme} {los} {0}
+ \cftsetindents {scheme} {0em} {2.3em}
+ \tl_put_right:Nn \@memfront@floats
+ { \counterwithout {scheme} {chapter} }
+ \tl_put_right:Nn \@memmain@floats
+ { \counterwithin {scheme} {chapter} }
+ \tl_put_right:Nn \@memback@floats
+ {
+ \counterwithin {scheme} {chapter}
+ \setcounter {scheme} {0}
+ }
+ \chemmacros_tex_if:nT {artopt}
+ { \counterwithout {scheme} {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}}
+ ]{los}
+ }
+
+\chemmacros_define_float_method:nnn {newfloat}
+ { \chemmacros_if_package_loaded_p:n {newfloat} }
+ {
+ \DeclareFloatingEnvironment[{
+ fileext = los ,
+ listname = {\exp_not:N \chemmacros_translate:n {#1-list}} ,
+ name = #2
+ }]{#1}
+ }
+
+\chemmacros_define_float_method:nnn {float}
+ { \chemmacros_if_package_loaded_p:n {float} }
+ {
+ \newfloat {scheme} {htp} {los}
+ \floatname {scheme} {\chemmacros_translate:n {#1-name}}
+ \cs_new_protected:Npn \listofschemes
+ { \listof {scheme} {\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}
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_check_float_methods:
+ {
+ \seq_map_function:NN
+ \l__chemmacros_float_methods_seq
+ \chemmacros_check_float_method:n
+ }
+
+\AtBeginDocument
+ {
+ \chemmacros_check_float_methods:
+ \chemmacros_define_float:n {scheme}
+ }
+
+% --------------------------------------------------------------------------
+% #1: env name
+\cs_new_protected:Npn \chemmacros_define_float:n #1
+ {
+ \bool_if:nT
+ { !\cs_if_exist_p:c {#1} && !\cs_if_exist_p:c {#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:n {#1}
+ }
+ {
+ \newcounter {scheme}
+ \cs_set:Npn \thescheme {\@arabic\c@scheme}
+ \cs_new:Npn \fps@scheme {tbp}
+ \cs_new:Npn \ftype@scheme {8}
+ \cs_new:Npn \ext@scheme {los}
+ \cs_new:Npn \fnum@scheme {\schemename\nobreakspace\thescheme}
+ \cs_new:Npn \schemename {\chemmacros_translate:n {#1-name}}
+ \cs_new:Npn \listschemename {\chemmacros_translate:n {#1-list}}
+ \newenvironment {scheme}
+ {\@float{scheme}}
+ {\end@float}
+ \newenvironment {scheme*}
+ {\@dblfloat{scheme}}
+ {\end@dblfloat}
+ \bool_if:nTF
+ {
+ \chemmacros_if_class_loaded_p:n {book} ||
+ \chemmacros_if_class_loaded_p:n {report}
+ }
+ {
+ \cs_new_protected:Npn \listofschemes
+ {
+ \chemmacros_tex_if:nTF {@twocolumn}
+ { \@restonecoltrue\onecolumn }
+ { \@restonecolfalse }
+ \chapter* {\listschemename}
+ \@mkboth
+ {\MakeUppercase\listschemename}
+ {\MakeUppercase\listschemename}
+ \@starttoc {los}
+ \chemmacros_tex_if:nT {@restonecol}
+ { \twocolumn }
+ }
+ }
+ {
+ \cs_new_protected:Npn \listofschemes
+ {
+ \section* {\listschemename}
+ \@mkboth
+ {\MakeUppercase\listschemename}
+ {\MakeUppercase\listschemename}
+ \@starttoc {los}
+ }
+ }
+ \cs_new_eq:NN \l@scheme \l@figure
+ \chemmacros_if_package_loaded:nT
+ {floatrow}
+ { \flrow@restyle {scheme} }
+ }
+ }
+ \cs_set:Npn \schemename {\chemmacros_translate:n {#1-name}}
+ \cs_set:Npn \listschemename {\chemmacros_translate:n {#1-list}}
+ }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex
new file mode 100644
index 00000000000..e5bcb407e10
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex
@@ -0,0 +1,469 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/06/09 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
+
+\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}
+ \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
+ }
+\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 / 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 ,
+ 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} } }
+ }
+ }
+
+\chemmacros_new_macroset:nnn {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} { \keys_set:nn {chemmacros/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} \,
+ \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
+ { \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:
+ }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex
new file mode 100644
index 00000000000..6482a78229c
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/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 2011-2015 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/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex
new file mode 100644
index 00000000000..edde631c1ca
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex
@@ -0,0 +1,143 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}
+
+\keys_define:nn {chemmacros/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:
+ \keys_set:nn {chemmacros/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
+ {
+ \keys_define:xn {chemmacros/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:
+ \keys_set:xn {chemmacros/thermodynamics/\chemmacros_remove_backslash:N #1} {#2}
+ \tl_if_blank:nF {##3}
+ {
+ \keys_set:nx {chemmacros/thermodynamics}
+ { subscript-\l__chemmacros_state_sb_pos_tl = \exp_not:n {##3} }
+ }
+ \ensuremath
+ {
+ \chemmacros_state:nV {##2} \l__chemmacros_state_symbol_tl
+ \keys_set_groups:nnn {chemmacros/thermodynamics} {variables} {##2}
+ \IfBooleanF {##1} { = \SI {##4} { \l__chemmacros_state_unit_tl } }
+ }
+ \group_end:
+ }
+ }
+
+\chemmacros_new_macroset:nnn {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{5.2}
+ \DeclareChemDeprecated \State \state
+ \DeclareChemDeprecated \Enthalpy \enthalpy
+ \DeclareChemDeprecated \Entropy \entropy
+ \DeclareChemDeprecated \Gibbs \gibbs
+\EndChemCompatibility
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex
new file mode 100644
index 00000000000..9524d14d734
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex
@@ -0,0 +1,143 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/24 upright greek symbols}
+
+\RequirePackage{tikz}
+\usetikzlibrary{calc}%,arrows}
+
+\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
+ }
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex
new file mode 100644
index 00000000000..b6bbe6776ef
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex
@@ -0,0 +1,52 @@
+% --------------------------------------------------------------------------
+%
+% 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 2011-2015 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}{2015/07/22 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}
+
+\AtBeginDocument
+ {
+ \chemmacros_if_package_loaded:nF {chemstyle}
+ {
+ \DeclareSIUnit {\cmc } {\cubic\centi\metre}
+ \DeclareSIUnit {\molar} {\mole\per\cubic\deci\metre}
+ \DeclareSIUnit {\Molar} {\textsc{m}}
+ }
+ }
+
+% --------------------------------------------------------------------------
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex
new file mode 100644
index 00000000000..3308b4c5d37
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/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 2011-2015 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/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
index d6d1a07b195..27fcc7a93cd 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
@@ -1,7 +1,7 @@
% --------------------------------------------------------------------------
% the CHEMMACROS package
%
-% loads of little helpers for chemists
+% comprehensive support for typesetting chemistry documents
%
% --------------------------------------------------------------------------
% Clemens Niederberger
@@ -26,4089 +26,162 @@
%
% The Current Maintainer of this work is Clemens Niederberger.
% --------------------------------------------------------------------------
-\RequirePackage{ expl3 , xparse , l3keys2e }
-\def\chemmacros@version{4.7}
-\def\chemmacros@date{2015/02/08}
-
-\ProvidesExplPackage
- {chemmacros}
- {\chemmacros@date}
- {\chemmacros@version}
- {loads of little helpers for chemists (CN)}
-
-% --------------------------------------------------------------------------
-% check expl3 version:
-\@ifpackagelater { expl3 } { 2013/12/14 }
- { }
- {
- \PackageError { chemmacros } { Support~package~expl3~too~old }
- {
- You~need~to~update~your~installation~of~the~bundles~'l3kernel'~and~
- 'l3packages'.\MessageBreak
- Loading~chemmacros~will~abort!
- }
- \tex_endinput:D
- }
-
-% --------------------------------------------------------------------------
-% 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 }
-\cs_generate_variant:Nn \tl_to_lowercase:n { f }
-
-% --------------------------------------------------------------------------
-% 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}
+\RequirePackage{expl3,xparse,l3keys2e}
\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
+% package information:
+\tl_const:Nn \c_chemmacros_date_tl {2015/09/11}
+\tl_const:Nn \c_chemmacros_version_major_number_tl {5}
+\tl_const:Nn \c_chemmacros_version_minor_number_tl {0}
+\tl_const:Nn \c_chemmacros_version_subrelease_tl {}
+\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}
-\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 }
- }
+\ProvidesExplPackage
+ {chemmacros}
+ {\c_chemmacros_date_tl}
+ {\c_chemmacros_version_tl}
+ {\c_chemmacros_info_tl \c_space_tl (CN)}
% --------------------------------------------------------------------------
-% 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. }
+% messages:
+\msg_new:nnn {chemmacros} {too-low-compatibility}
{
- You've~ tried~ to~ renew~ the~ NMR~ command~ \token_to_str:N #1 ,~ but~
- it~ doesn't~ exist.
+ Compatibility~ for~ versions~ below~ v4.7~ is~ not~ supported!~ You~
+ requested~ version~ v #1.~ Loading~ v4.7~ instead.
}
-\msg_new:nnnn { chemmacros } { new-phase }
+\msg_new:nnn {chemmacros} {low-compatibility}
{
- 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: .
+ You~ requested~ compatibility~ mode~ v #1~ while~ the~ current~ version~
+ of~ chemmacros~ is~ v \c_chemmacros_version_number_tl .~ Not~ all~ features~
+ will~ be~ available!
}
-\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
+% compatibility
+\fp_new:N \l__chemmacros_compatibility_version_fp
+\fp_set:Nn \l__chemmacros_compatibility_version_fp {\c_chemmacros_version_number_tl}
-% --------------------------------------------------------------------------
-% 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
+\keys_define:nn {chemmacros/compatibility}
{
- \bool_if:NTF \l__chemmacros_language_auto_bool
- { \GetTranslation{#1} }
- { \GetTranslationFor{\l_chemmacros_language_tl}{#1} }
+ compatibility .fp_set:N = \l__chemmacros_compatibility_version_fp ,
+ unknown .code:n =
+ \PassOptionsToPackage{\CurrentOption}{chemmacros4}
+ \PassOptionsToPackage{\CurrentOption}{chemmacros5}
}
-\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
- }
-}
+\ProcessKeysPackageOptions {chemmacros/compatibility}
% --------------------------------------------------------------------------
-% 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 }
+% compare version numbers
+% #1: number
+% #2: relation
+% #3: number
+% #4: true
+% #5: false
+\prg_new_conditional:Npnn \chemmacros_if_version:nnn #1#2#3 {p,T,F,TF}
{
- 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 =
+ \fp_compare:nTF { floor(#1) = floor(#3) }
{
- \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
+ \fp_compare:nTF
+ { (\chemmacros_get_minor:f {#1}) #2 (\chemmacros_get_minor:f {#3}) }
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
{
- \@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:
- }
- { }
+ \fp_compare:nTF { (#1) #2 (#3) }
+ { \prg_return_true: }
+ { \prg_return_false: }
}
}
-\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 } }
+\cs_new:Npn \__chemmacros_get_minor:w #1.#2.#3 \q_stop
+ { \tl_if_blank:nTF {#2} {0} {#2} }
+\cs_new:Npn \chemmacros_get_minor:n #1
+ { \__chemmacros_get_minor:w #1.. \q_stop }
+\cs_generate_variant:Nn \chemmacros_get_minor:n {f}
-% --------------------------------------------------------------------------
-% 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 }
+% check compatibility
+% #1: relation
+% #2: number
+% #3: true
+% #4: false
+\prg_new_conditional:Npnn \chemmacros_if_compatiblity:nn #1#2 {p,T,F,TF}
{
- \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
+ \chemmacros_if_version:nnnTF
+ { \fp_to_decimal:N \l__chemmacros_compatibility_version_fp }
+ {#1}
+ {#2}
{ \prg_return_true: }
{ \prg_return_false: }
}
+\cs_generate_variant:Nn \chemmacros_if_compatiblity:nnT {nV}
-\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 }
- }
- }
+% user checks:
+\NewDocumentCommand \IfChemCompatibilityTF {mm+m+m}
+ { \chemmacros_if_compatiblity:nnTF {#1} {#2} {#3} {#4} }
-\bool_new:N \l__chemmacros_particle_elpair_bool
-\bool_new:N \l__chemmacros_elpair_dots_bool
+\NewDocumentCommand \IfChemCompatibilityT {mm+m}
+ { \chemmacros_if_compatiblity:nnT {#1} {#2} {#3} }
-\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
- }
+\NewDocumentCommand \IfChemCompatibilityF {mm+m}
+ { \chemmacros_if_compatiblity:nnF {#1} {#2} {#3} }
% --------------------------------------------------------------------------
-% 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:
- { \mode_if_math:TF { \sb } { \textsuperscript } }
+% compatibility coding:
+\cs_new_protected:Npn \ChemCompatibility #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatiblity:nnT {=} {#1} {#2} }
-\bool_new:N \l__chemmacros_inside_iupac_bool
-
-\group_begin:
-\char_set_catcode_active:N \~
-\char_set_lccode:nn {`~} {`|}
-\tl_to_lowercase:n { \group_end: \cs_set_eq:NN ~ } \chemmacros_break_point:
-
-\group_begin:
-\char_set_catcode_active:N \~
-\char_set_lccode:nn {`~} {`^}
-\tl_to_lowercase:n { \group_end: \cs_set_protected:Npn ~ }
- { \chemmacros_superscript: }
-
-\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:
- }
-
-% \cs_new_protected:Npn \chemmacros_iupac_aux:n #1
-% {
-% #1
-% \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 \ChemCompatibilityFrom #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatiblity:nnT {>=} {#1} {#2} }
-\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);
- }
- }
+\cs_new_protected:Npn \ChemCompatibilityTo #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatiblity:nnT {<=} {#1} {#2} }
-% --------------------------------------------------------------------------
-% main command
-\keys_define:nn { chemmacros / orbital }
+\cs_new_protected:Npn \ChemCompatibilityBetween #1#2#3 \EndChemCompatibility
{
- overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool ,
- overlay .default:n = true ,
- opacity .code:n =
+ \bool_if:nT
{
- \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_if_compatiblity_p:nn {>=} {#1} &&
+ \chemmacros_if_compatiblity_p:nn {<=} {#2}
}
+ {#3}
}
-\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 }
+% let's see that the max number is the newest (=current) version
+\chemmacros_if_compatiblity:nnT {>} { \c_chemmacros_version_number_tl }
{
- \group_begin:
- \keys_set:nn { chemmacros / orbital / type } { #2 }
- \IfNoValueTF { #1 }
- { \chemmacros_orbital:n { } }
- { \chemmacros_orbital:n { #1 } }
- \group_end:
+ \fp_set:Nn \l__chemmacros_compatibility_version_fp
+ { \c_chemmacros_version_number_tl }
}
% --------------------------------------------------------------------------
-% 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 }
- }
+% compatibility too low:
+\chemmacros_if_compatiblity:nnT {<} {4.7}
{
- \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
+ \msg_warning:nnx {chemmacros} {too-low-compatibility}
+ { \fp_to_tl:N \l__chemmacros_compatibility_version_fp }
}
-% half tip on the left
-\pgfarrowsdeclare { left~el } { left~el }
+% not the newest version:
+\chemmacros_if_compatiblity:nnT {<} { \c_chemmacros_version_number_tl }
{
- \dim_set:Nn \l__chemmacros_el_length_dim
- { 2.5pt + 2.5\pgflinewidth }
- \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
- \pgfarrowsrightextend { .5\pgflinewidth }
+ \msg_warning:nnx {chemmacros} {low-compatibility}
+ { \fp_to_tl:N \l__chemmacros_compatibility_version_fp }
}
- {
- \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 }
- }
- }
+\chemmacros_if_compatiblity:nnTF {<} {5.0}
+ { \RequirePackage{chemmacros4} }
+ { \RequirePackage{chemmacros5} }
% --------------------------------------------------------------------------
-% 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
% --------------------------------------------------------------------------
@@ -4284,7 +357,7 @@ Version history
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 halp of the
+ - 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
@@ -4374,10 +447,13 @@ Version history
- allow \NewChemPhase and friends after \begin{document}
- new optional argument to phase commands
- new options `nmr/method' and `nmr/connector'
-
-% --------------------------------------------------------------------------- %
-% 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)
-
+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
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty
new file mode 100644
index 00000000000..d1316031749
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/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 2011-2015 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/Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty
new file mode 100644
index 00000000000..7b191bf4948
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty
@@ -0,0 +1,243 @@
+% --------------------------------------------------------------------------
+% 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 2011-2015 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!
+ }
+\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}
+
+\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}
+ {
+ \msg_log:nnn {chemmacros} {loading-module} {#1}
+ \@onefilewithoptions
+ {\c__chemmacros_module_prefix_tl.#1}[][]
+ \c__chemmacros_module_extension_tl
+ }
+ { \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 {T,F,TF}
+ {
+ \cs_if_exist:cTF {chemmacros-module-#1-loaded}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\prg_new_conditional:Npnn \chemmacros_if_module_exist:n #1 {T,F,TF}
+ {
+ \file_if_exist:nTF
+ {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\cs_new_protected:Npn \chemmacros_module:nnn #1#2#3
+ {
+ \cs_new:cpn {chemmacros-module-#2-loaded} {chemmacros:~module~`#2'}
+ \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 {smm}
+ { \chemmacros_module:nnn {#1} {#2} {#3} }
+
+% --------------------------------------------------------------------------
+% command for loading modules:
+\NewDocumentCommand \usechemmodule {m} { \chemmacros_load_modules:n {#1} }
+
+% --------------------------------------------------------------------------
+% load default modules:
+\chemmacros_load_modules:n
+ {
+ base, lang, greek, chemformula, % <= those need to be present for all modules
+ acid-base, symbols, charges, particles, phases , nomenclature
+ }
+
+% --------------------------------------------------------------------------
+\tex_endinput:D
+
+% --------------------------------------------------------------------------
+Modules: (* = preloaded)
+ - internal modules:
+ - base *
+ - 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 v5.0 - major update of chemmacros; please refer to the end of file
+ chemmacros4.sty for the earlier history