summaryrefslogtreecommitdiff
path: root/macros/latex/contrib/chemmacros/chemmacros4.sty
diff options
context:
space:
mode:
Diffstat (limited to 'macros/latex/contrib/chemmacros/chemmacros4.sty')
-rw-r--r--macros/latex/contrib/chemmacros/chemmacros4.sty4100
1 files changed, 0 insertions, 4100 deletions
diff --git a/macros/latex/contrib/chemmacros/chemmacros4.sty b/macros/latex/contrib/chemmacros/chemmacros4.sty
deleted file mode 100644
index 650837e701..0000000000
--- a/macros/latex/contrib/chemmacros/chemmacros4.sty
+++ /dev/null
@@ -1,4100 +0,0 @@
-% --------------------------------------------------------------------------
-% 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--2020 Clemens Niederberger
-%
-% This work may be distributed and/or modified under the
-% conditions of the LaTeX Project Public License, either version 1.3c
-% 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 2008/05/04 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 \mode_leave_vertical: \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:
- \mode_leave_vertical:
- \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} }
-
-\file_input_stop:
-
-% --------------------------------------------------------------------------
-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)
-