From af6faae1a8553e2c55f7980152d84d8cf4ac5a96 Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Sat, 12 Sep 2015 21:23:52 +0000 Subject: chemmacros (12sep15) git-svn-id: svn://tug.org/texlive/trunk@38359 c570f23f-e606-0410-a88d-b1316a301751 --- .../chemmacros.module.acid-base.code.tex | 131 + .../chemmacros/chemmacros.module.all.code.tex | 56 + .../chemmacros/chemmacros.module.base.code.tex | 264 ++ .../chemmacros/chemmacros.module.charges.code.tex | 152 + .../chemmacros.module.chemformula.code.tex | 42 + .../chemmacros/chemmacros.module.greek.code.tex | 72 + .../chemmacros/chemmacros.module.isotopes.code.tex | 235 ++ .../chemmacros/chemmacros.module.lang.code.tex | 125 + .../chemmacros.module.mechanisms.code.tex | 165 + .../chemmacros/chemmacros.module.newman.code.tex | 211 + .../chemmacros.module.nomenclature.code.tex | 622 +++ .../chemmacros/chemmacros.module.orbital.code.tex | 570 +++ .../chemmacros.module.particles.code.tex | 118 + .../chemmacros/chemmacros.module.phases.code.tex | 84 + .../chemmacros.module.reactions.code.tex | 185 + .../chemmacros/chemmacros.module.redox.code.tex | 403 ++ .../chemmacros/chemmacros.module.scheme.code.tex | 213 + .../chemmacros.module.spectroscopy.code.tex | 469 +++ .../chemmacros/chemmacros.module.symbols.code.tex | 89 + .../chemmacros.module.thermodynamics.code.tex | 143 + .../chemmacros/chemmacros.module.tikz.code.tex | 143 + .../chemmacros/chemmacros.module.units.code.tex | 52 + .../chemmacros/chemmacros.module.xfrac.code.tex | 137 + .../texmf-dist/tex/latex/chemmacros/chemmacros.sty | 4156 +------------------- .../tex/latex/chemmacros/chemmacros4.sty | 4100 +++++++++++++++++++ .../tex/latex/chemmacros/chemmacros5.sty | 243 ++ 26 files changed, 9140 insertions(+), 4040 deletions(-) create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty create mode 100644 Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty (limited to 'Master/texmf-dist/tex/latex/chemmacros') diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex new file mode 100644 index 00000000000..2d0346d5b79 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.acid-base.code.tex @@ -0,0 +1,131 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `acid-base' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{acid-base}{2015/06/09 acid/base} + +\chemmacros_load_modules:n {charges} + +% -------------------------------------------------------------------------- +\tl_new:N \l__chemmacros_k_acid_tl +\tl_new:N \l__chemmacros_k_base_tl +\tl_new:N \l__chemmacros_k_water_tl + +\tl_set:Nn \l__chemmacros_k_acid_tl { \chemmacros_translate:n {K-acid} } +\tl_set:Nn \l__chemmacros_k_base_tl { \chemmacros_translate:n {K-base} } +\tl_set:Nn \l__chemmacros_k_water_tl { \chemmacros_translate:n {K-water} } + +\keys_define:nn {chemmacros/acid-base} + { + p-style .choice: , + p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl , + p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit , + p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup , + K-acid .tl_set:N = \l__chemmacros_k_acid_tl , + K-base .tl_set:N = \l__chemmacros_k_base_tl , + K-water .tl_set:N = \l__chemmacros_k_water_tl + } + +\cs_new_eq:NN \chemmacros_p_style:n \textup + +\cs_new_protected:Npn \Ka + { + \ensuremath + { + \chemmacros_bold:n + { + K + \c_math_subscript_token + { \l__chemmacros_k_acid_tl } + } + } + } + +\cs_new_protected:Npn \Kb + { + \ensuremath + { + \chemmacros_bold:n + { + K + \c_math_subscript_token + { \l__chemmacros_k_base_tl } + } + } + } + +\cs_new_protected:Npn \Kw + { + \ensuremath + { + \chemmacros_bold:n + { + K + \c_math_subscript_token + { \l__chemmacros_k_water_tl } + } + } + } + +\cs_new_protected:Npn \chemmacros_p:n #1 + { + \group_begin: + \mbox + { + \chemmacros_p_style:n { p } + \ensuremath { #1 } + } + \group_end: + } + +\NewDocumentCommand \p { m } + { \chemmacros_p:n { #1 } } + +\cs_new_protected:Npn \pH + { \chemmacros_p:n { \chemmacros_chemformula:n {H} } } + +\cs_new_protected:Npn \pOH + { \chemmacros_p:n { \chemmacros_chemformula:n {OH} } } + +\NewDocumentCommand \pKa { o } + { + \chemmacros_p:n + { + \Ka \IfNoValueF { #1 } + { {} \c_math_subscript_token { \chemmacros_bold:n { #1 } } } + } + } + +\NewDocumentCommand \pKb { o } + { + \chemmacros_p:n + { + \Kb \IfNoValueF { #1 } + { {} \c_math_subscript_token { \chemmacros_bold:n { #1 } } } + } + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex new file mode 100644 index 00000000000..53226a9aa90 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.all.code.tex @@ -0,0 +1,56 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `all' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{all}{2015/06/09 load all libraries} + +\chemmacros_load_modules:n + { + base , + lang , + greek , + chemformula , + tikz , + acid-base , + charges , + isotopes , + mechanisms , + newman , + nomenclature , + orbital , + particles , + phases , + reactions , + redox , + scheme , + spectroscopy , + symbols , + thermodynamics , + units , + xfrac + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex new file mode 100644 index 00000000000..eab20de2076 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.base.code.tex @@ -0,0 +1,264 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `base' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{base}{2015/07/25 basic chemmacros module} + +% -------------------------------------------------------------------------- +\msg_new:nnn {chemmacros} {command-deprecated} + { + The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~ + \token_to_str:N #2 \c_space_tl instead. + } + +% define a deprecated command with hints to the corresponding new one: +\cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2 + { + \cs_set_protected:Npn #1 + { + \msg_warning:nnnn {chemmacros} {command-deprecated} {#1} {#2} + #2 + } + } + +\NewDocumentCommand \DeclareChemDeprecated {mm} + { \chemmacros_define_deprecated:NN #1 #2 } + +% -------------------------------------------------------------------------- +% define a macro set: +% \NewChem... \RenewChem... \DeclareChem... \ProvideChem... +% #1: macro names +% #2: arg spec +% #3: internal command call +\cs_new_protected:Npn \chemmacros_new_macroset:nnn #1#2#3 + { + \exp_args:Nc \NewDocumentCommand {NewChem#1} {#2} + { + \cs_if_free:NTF ##1 + { #3 } + { \msg_error:nnn {chemmacros} {new-#1} {##1} } + } + \exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2} + { + \cs_if_free:NTF ##1 + { \msg_error:nnn {chemmacros} {renew-#1} {##1} } + { #3 } + } + \exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3} + \exp_args:Nc \NewDocumentCommand {ProvideChem#1} {#2} + { \cs_if_free:NT ##1 { #3 } } + \msg_new:nnn {chemmacros} {new-#1} + { + You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N + \NewChem #1 ,~ but~ the~ command~ sequence~ \token_to_str:N ##1 + \c_space_tl already~ exists.~ Please~ choose~ another~ name. + } + \msg_new:nnn {chemmacros} {renew-#1} + { + You've~ tried~ to~ renew~ the~ #1~ \token_to_str:N ##1 ,~ but~ + it~ doesn't~ exist. + } + } + +\NewDocumentCommand \NewChemMacroset {mmm} + { \cs_new_protected:Npn \chemmacros_new_macroset:nnn {#1} {#2} {#3} } + +\cs_new_protected:Npn \chemmacros_new_environment_macroset:nnn #1#2#3 + { + \exp_args:Nc \NewDocumentCommand {NewChem#1} {#2} + { + \bool_if:nTF { \cs_if_free_p:c {##1} && \cs_if_free_p:c {end##1} } + { #3 } + { \msg_error:nnn {chemmacros} {new-#1} {##1} } + } + \exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2} + { + \bool_if:nTF { \cs_if_free_p:c {##1} || \cs_if_free_p:c {end##1} } + { \msg_error:nnn {chemmacros} {renew-#1} {##1} } + { #3 } + } + \exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3} + \exp_args:Nc \NewDocumentCommand {ProvideChem#1} {#2} + { + \bool_if:nT { \cs_if_free_p:c {##1} && \cs_if_free_p:c {end##1} } + { #3 } + } + \msg_new:nnn {chemmacros} {new-#1} + { + You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N + \NewChem #1 ,~ but~ the~ command~ sequence~ \exp_not:c {##1} + \c_space_tl already~ exists.~ Please~ choose~ another~ name. + } + \msg_new:nnn {chemmacros} {renew-#1} + { You've~ tried~ to~ renew~ the~ #1~ ##1,~ but~ it~ doesn't~ exist. } + } + +% -------------------------------------------------------------------------- +% basic tools: +\cs_new:Npn \chemmacros_remove_backslash:N #1 + { \exp_after:wN \use_none:n \token_to_str:N #1 } + +\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D + +\cs_new_protected:Npn \chemmacros_leave_vmode: { \hbox_unpack:N \c_empty_box } +\cs_new_protected:Npn \chemmacros_nobreak: { \tex_penalty:D \c_ten_thousand } +\cs_new_protected:Npn \chemmacros_allow_break: { \tex_penalty:D \c_zero } +\cs_new_protected:Npn \chemmacros_skip_nobreak:N #1 + { + \chemmacros_nobreak: + \skip_horizontal:N #1 + \chemmacros_nobreak: + } + +% do I use those at all? +\prg_new_conditional:Npnn \chemmacros_tex_if:nn #1#2 {p,T,F,TF} + { \use:c { if #1 } #2 \prg_return_true: \else: \prg_return_false: \fi: } + +\prg_new_conditional:Npnn \chemmacros_latex_if:n #1 {p,T,F,TF} + { #1 { \prg_return_true: } { \prg_return_false: } } + +% this is used at least in the `isotope' module +\prg_new_conditional:Npnn \chemmacros_if_is_int:n #1 {p,T,F,TF} + { + \if_charcode:w ! \if_int_compare:w 9 < 1#1 ! \else: _ \fi: + \prg_return_true: + \else: + \prg_return_false: + \fi: + } + +\prg_new_conditional:Npnn \chemmacros_if_loaded:nn #1#2 {p,T,F,TF} + { + \use:c {chemmacros_if_#1_loaded:nTF} {#2} + { \prg_return_true: } + { \prg_return_false: } + } + +\prg_new_conditional:Npnn \chemmacros_if_package_loaded:n #1 {p,T,F,TF} + { + \cs_if_exist:cTF {ver@#1.sty} + { \prg_return_true: } + { \prg_return_false: } + } + +\prg_new_conditional:Npnn \chemmacros_if_class_loaded:n #1 {p,T,F,TF} + { + \cs_if_exist:cTF {ver@#1.cls} + { \prg_return_true: } + { \prg_return_false: } + } + +% -------------------------------------------------------------------------- +% some checks at begin document: +\bool_new:N \l__chemmacros_in_document_bool +\bool_new:N \l__chemmacros_chemstyle_bool + +\AtBeginDocument + { + \bool_set_true:N \l__chemmacros_in_document_bool + \@ifpackageloaded { chemstyle } + { \bool_set_true:N \l__chemmacros_chemstyle_bool } + { \bool_set_false:N \l__chemmacros_chemstyle_bool } + } + +% -------------------------------------------------------------------------- +% detection and handling of bold face: +\RequirePackage{bm} + +\prg_new_protected_conditional:Npnn \chemmacros_if_bold: {T,F,TF} + { + \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series + { \prg_return_true: } + { \prg_return_false: } + } + +\seq_new:N \l__chemmacros_if_bf_seq + +\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , } + { + b , bc , bm , bx , bux , + eb , ebc , ebx , mb , + sb , sbc , sbx , + ub , ubc , ubx + } + +\cs_new_protected:Npn \chemmacros_bold:n #1 + { + \chemmacros_if_bold:TF + { + \mode_if_math:TF + { \bm {#1} } + { \textbf {#1} } + } + {#1} + } + +\cs_new_protected:Npn \chemmacros_detect_bold:n + { \error \chemmacros_bold:n } + +% -------------------------------------------------------------------------- +\RequirePackage{amstext} + +\cs_new_protected:Npn \chemmacros_text:n #1 + { \mode_if_math:TF { \text {#1} } {#1} } +\cs_generate_variant:Nn \chemmacros_text:n { V } + +\cs_new_protected:Npn \chemmacros_math:n #1 + { \chemmacros_text:n { \c_math_toggle_token #1 \c_math_toggle_token } } +\cs_generate_variant:Nn \chemmacros_math:n { V } + +% -------------------------------------------------------------------------- +% a setup command: +\NewDocumentCommand \chemsetup { o m } + { + \IfNoValueTF {#1} + { \keys_set:nn {chemmacros} {#2} } + { \keys_set:nn { chemmacros / #1 } {#2} } + } + +\keys_define:nn {chemmacros} + { modules .code:n = \chemmacros_load_modules:n {#1} } + +% -------------------------------------------------------------------------- + +% load package #1 and add its options to chemmacros +% this requires that package #1 defines its options with l3keys using its +% name as module +\cs_new_protected:Npn \chemmacros_integrate_package:nn #1#2 + { + \tl_if_blank:nTF {#2} + { \RequirePackage {#1} } + { \RequirePackage {#1} [#2] } + \keys_define:nn {chemmacros} + { + #1 .choice: , + #1 / unknown .code:n = + \keys_set:no {#1} { \l_keys_key_tl = ##1 } + } + } + +% -------------------------------------------------------------------------- + diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex new file mode 100644 index 00000000000..36a190a85ed --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.charges.code.tex @@ -0,0 +1,152 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `charges' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{charges}{2015/07/30 charges} + +\chemmacros_load_module:n {chemformula} + +% -------------------------------------------------------------------------- +% circled charge signs: they are defined in the `chemformula' package: +% use directly: +\cs_new_protected:Npn \fplus { { \chemformula_fplus: } } +\cs_new_protected:Npn \fminus { { \chemformula_fminus: } } + +% change output depending on circled-option +\bool_new:N \l__chemmacros_circled_bool +\bool_set_true:N \l__chemmacros_circled_bool +\bool_new:N \l__chemmacros_circled_formal_bool +\bool_set_true:N \l__chemmacros_circled_formal_bool +\bool_new:N \l__chemmacros_circled_chem_bool +\bool_set_true:N \l__chemmacros_circled_chem_bool + + +\keys_define:nn { chemmacros / charges } + { + circletype .choice: , + circletype / math .code:n = + { + \bool_set_false:N \l__chemmacros_circled_chem_bool + \bool_set_false:N \l_chemformula_formal_chem_bool + } , + circletype / chem .code:n = + { + \bool_set_true:N \l__chemmacros_circled_chem_bool + \bool_set_true:N \l_chemformula_formal_chem_bool + } , + circletype .value_required:n = true , + circled .choice: , + circled / none .code:n = + { + \bool_set_false:N \l__chemmacros_circled_bool + \bool_set_false:N \l__chemmacros_circled_formal_bool + \bool_set_false:N \l_chemformula_formal_charges_bool + } , + circled / formal .code:n = + { + \bool_set_true:N \l__chemmacros_circled_bool + \bool_set_true:N \l__chemmacros_circled_formal_bool + \bool_set_false:N \l_chemformula_formal_charges_bool + } , + circled / all .code:n = + { + \bool_set_true:N \l__chemmacros_circled_bool + \bool_set_false:N \l__chemmacros_circled_formal_bool + \bool_set_true:N \l_chemformula_formal_charges_bool + } , + circled .default:n = all + } + +\cs_new_protected:Npn \chemmacros_plus: { \chemformula_plus: } +\cs_new_protected:Npn \chemmacros_minus: { \chemformula_minus: } + +\cs_new_protected:Npn \chemmacros_formal_plus: { \chemformula_formal_plus: } +\cs_new_protected:Npn \chemmacros_formal_minus: { \chemformula_formal_minus: } + +\cs_new_protected:Npn \chemmacros_charge:n #1 + { \chemmacros_chemformula:n { {}^{#1} } } + +\cs_new_protected:Npn \chemmacros_new_charge_command:Nn #1#2 + { + \DeclareDocumentCommand #1 {o} + { + \IfNoValueTF {##1} + { \chemmacros_charge:n {#2} } + { \chemmacros_charge:n {##1#2} } + } + } + +\tl_new:N \l__chemmacros_partial_charge_format_tl +\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny } + +\cs_new_protected:Npn \chemmacros_new_partial_charge_command:Nn #1#2 + { + \cs_new_protected:Npn #1 + { + \mbox { + \l__chemmacros_partial_charge_format_tl + \c_math_toggle_token \delta #2 \c_math_toggle_token + } + } + } + +\chemmacros_new_macroset:nnn {Charge} {mm} + { \chemmacros_new_charge_command:Nn #1 {#2} } + +\chemmacros_new_macroset:nnn {PartialCharge} {mm} + { \chemmacros_new_partial_charge_command:Nn #1 {#2} } + +\cs_new_protected:Npn \scrm + { \ensuremath { \scriptstyle \chemmacros_minus: } } +\cs_new_protected:Npn \scrp + { \ensuremath { \scriptstyle \chemmacros_plus: } } +\cs_new_protected:Npn \fscrm + { \ensuremath { \scriptstyle \chemmacros_formal_minus: } } +\cs_new_protected:Npn \fscrp + { \ensuremath { \scriptstyle \chemmacros_formal_plus: } } +\cs_new_protected:Npn \fsscrm + { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } } +\cs_new_protected:Npn \fsscrp + { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } } + +\keys_define:nn {chemmacros/charges} + { + partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl + } + +% -------------------------------------------------------------------------- +\NewChemCharge \mch { \chemmacros_minus: } +\NewChemCharge \pch { \chemmacros_plus: } +\NewChemCharge \fmch { \chemmacros_formal_minus: } +\NewChemCharge \fpch { \chemmacros_formal_plus: } + +% partial charges: +\NewChemPartialCharge \delm { \chemmacros_minus: } +\NewChemPartialCharge \delp { \chemmacros_plus: } +\NewChemPartialCharge \fdelm { \chemmacros_formal_minus: } +\NewChemPartialCharge \fdelp { \chemmacros_formal_plus: } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex new file mode 100644 index 00000000000..56c469f6245 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.chemformula.code.tex @@ -0,0 +1,42 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `chemformula' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{chemformula}{2015/07/25 chemformula integration} + +\chemmacros_load_module:n {charges} + +\chemmacros_integrate_package:nn {chemformula} {2015/08/19} + +\RequirePackage{amstext} + +% -------------------------------------------------------------------------- +% let's make use of `chemformula' inside some of `chemmacros' commands: +\cs_new_protected:Npn \chemmacros_chemformula:n #1 + { \chemformula_chcpd:nn {} {#1} } +\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex new file mode 100644 index 00000000000..72180d595af --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.greek.code.tex @@ -0,0 +1,72 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `greek' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{greek}{2015/06/09 upright greek symbols} + +\RequirePackage{chemgreek}[2015/04/09] + +\msg_new:nnn {chemmacros} {no-greek} + { + You~ haven't~ loaded~ any~ package~ for~ upright~ Greek~ letters~ or~ no~ + unique~ choice~ was~ possible.~ Either~ load~ one~ of~ packages~ + specified~ in~ the~ manual~ or~ select~ a~ chemgreek~ mapping~ manually. + } + +\msg_new:nnn {chemmacros} {greek-undefined} + { + The~ chemgreek~ mapping~ `#1'~ you~ chose~ \msg_line_context: \c_space_tl + is~ not~ defined.~ Please~ choose~ another~ one. + } + +% chemgreek selects a mapping if an unambiguous choice is possible, otherwise +% selects `default'. Warn the user in this case: +\AtBeginDocument{ + \bool_if:nT + { + \chemgreek_if_mapping_active_p:n {default} || + \chemgreek_if_mapping_active_p:n {var-default} + } + { \msg_warning:nn {chemmacros} {no-greek} } +} + +% an option for manual selection: +\keys_define:nn {chemmacros} + { + greek .code:n = \chemmacros_choose_chemgreek_mapping:n {#1} + } + +\cs_new_protected:Npn \chemmacros_choose_chemgreek_mapping:n #1 + { + \chemgreek_if_mapping_exists:nTF {#1} + { + \chemgreek_load_mapping_package:n {#1} + \chemgreek_activate_mapping:n {#1} + } + { \msg_warning:nnn {chemmacros} {greek-undefined} {#1} } + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex new file mode 100644 index 00000000000..6a788d8373c --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.isotopes.code.tex @@ -0,0 +1,235 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `isotopes' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{isotopes}{2015/07/22 a macro to easily print element isotopes} + +\RequirePackage{elements} + +\msg_new:nnn {chemmacros} {no-isotope} + { The~ isotope~ #2~ is~ not~ defined~ for~ element~ #1. } + +% -------------------------------------------------------------------------- +\tl_new:N \l__chemmacros_isotope_tl +\tl_new:N \l__chemmacros_isotope_list_tl +\seq_new:N \l__chemmacros_isotope_seq +\seq_new:N \l__chemmacros_check_isotopes_seq + +% #1: atomic number|element symbol|element name +% #2: tokenlist variable +\cs_new_protected:Npn \chemmacros_get_atom_number:nN #1#2 + { + \chemmacros_if_is_int:nTF {#1} + { \tl_set:Nn #2 {#1} } + { + \cs_if_exist:cTF { @elements@atom@number@ \str_lower_case:n {#1} } + { \tl_set:Nx #2 { \use:c { @elements@atom@number@ \str_lower_case:n {#1} } } } + { \tl_set:Nx #2 { \use:c { @elements@atom@name@num@ \str_lower_case:n {#1} } } } + } + } +\cs_generate_variant:Nn \chemmacros_get_atom_number:nN { V } + +% #1: atomic number|element symbol|element name +% #2: tl to store the result in +\cs_new_protected:Npn \chemmacros_get_isotope_list:nN #1#2 + { + \chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl + \tl_set:Nx #2 + { + \use:c + { + @elements@atom@isotopes@ + \int_to_roman:n {\l__chemmacros_isotope_tl} + } + } + } + +% #1: atomic number|element symbol|element name +% #2: tokenlist variable +\cs_new_protected:Npn \chemmacros_get_element_symbol:nN #1#2 + { + \chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl + \tl_set:Nx #2 + { + \use:c + { + @elements@atom@symbol@num@ + \int_to_roman:n {\l__chemmacros_isotope_tl} + } + } + } + +% #1: atomic number|element symbol|element name +% #2: isotope number +\prg_new_protected_conditional:Npnn \chemmacros_check_isotope:nn #1#2 {T,F,TF} + { + \chemmacros_get_isotopes:nN {#1} \l__chemmacros_check_isotopes_seq + \seq_if_in:NnTF \l__chemmacros_check_isotopes_seq {#2} + { \prg_return_true: } + { \prg_return_false: } + } +\cs_generate_variant:Nn \chemmacros_check_isotope:nnF { V } + +% #1: atomic number|element symbol|element name +% #2: tl to store the result in +\cs_new_protected:Npn \chemmacros_get_main_isotope:nN #1#2 + { + \chemmacros_get_isotope_list:nN {#1} \l__chemmacros_isotope_list_tl + \seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_isotope_list_tl + \seq_map_inline:Nn \l__chemmacros_isotope_seq + { + \chemmacros_read_isotope:nNN {##1} + \l__chemmacros_tmpa_bool + #2 + \bool_if:NT \l__chemmacros_tmpa_bool + { \seq_map_break: } + } + } +\cs_generate_variant:Nn \chemmacros_get_main_isotope:nN { V } + +% #1: atomic number|element symbol|element name +% #2: seq to store the results in +\cs_new_protected:Npn \chemmacros_get_isotopes:nN #1#2 + { + \seq_clear:N #2 + \chemmacros_get_isotope_list:nN {#1} \l__chemmacros_tmpa_tl + \seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_tmpa_tl + \seq_map_inline:Nn \l__chemmacros_isotope_seq + { + \chemmacros_read_isotope:nNN {##1} + \l__chemmacros_tmpa_bool + \l__chemmacros_tmpa_tl + \seq_put_right:NV #2 \l__chemmacros_tmpa_tl + } + } + +% #1: boolean variable +% #2: tokenlist variable +% #3: isotope list entry +\cs_new_protected:Npn \chemmacros_read_isotope:nNN #1#2#3 + { \__chemmacros_read_isotope:NNw #2#3 !#1!! \q_stop } + +% \__chemmacros_read_isotope:NNw N N !!1!! \q_stop +% \__chemmacros_read_isotope:NNw N N !1!! \q_stop +\cs_new_protected:Npn \__chemmacros_read_isotope:NNw #1#2#3!#4!#5!#6 \q_stop + { + \tl_if_blank:nTF {#5} + { + \tl_set:Nn #2 {#4} + \bool_set_false:N #1 + } + { + \tl_set:Nn #2 {#5} + \bool_set_true:N #1 + } + } + +% -------------------------------------------------------------------------- +% #1: boolean: hide atomic number? +% #2: nucleons, element symbol +\cs_new_protected:Npn \chemmacros_isotope:nn #1#2 + { \__chemmacros_isotope:nww {#1} #2,, \q_stop } + +\cs_new_protected:Npn \__chemmacros_isotope:nww #1#2,#3,#4 \q_stop + { + \tl_if_blank:nTF {#3} + { + \chemmacros_get_element_symbol:nN {#2} \l__chemmacros_tmpa_tl + \chemmacros_get_main_isotope:nN {#2} \l__chemmacros_tmpb_tl + \chemmacros_get_atom_number:nN {#2} \l__chemmacros_tmpc_tl + \bool_if:nTF {#1} + { + \chemmacros_isotope_write:VnV + \l__chemmacros_tmpb_tl + { } + \l__chemmacros_tmpa_tl + } + { + \chemmacros_isotope_write:VVV + \l__chemmacros_tmpb_tl + \l__chemmacros_tmpc_tl + \l__chemmacros_tmpa_tl + } + } + { + \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl + \chemmacros_get_atom_number:nN {#3} \l__chemmacros_tmpb_tl + \chemmacros_check_isotope:VnF + \l__chemmacros_tmpa_tl + {#2} + { + \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl + \msg_warning:nnVn {chemmacros} {no-isotope} + \l__chemmacros_tmpa_tl + {#2} + } + \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl + \bool_if:nTF {#1} + { \chemmacros_isotope_write:nnV {#2} { } \l__chemmacros_tmpa_tl } + { + \chemmacros_isotope_write:nVV {#2} + \l__chemmacros_tmpb_tl + \l__chemmacros_tmpa_tl + } + } + } + +\bool_new:N \l__chemmacros_isotope_super_bool +\tl_new:N \l__chemmacros_isotope_side_connect_tl + +\keys_define:nn {chemmacros/isotopes} + { + format .choice: , + format / super .code:n = + \bool_set_true:N \l__chemmacros_isotope_super_bool , + format / side .code:n = + \bool_set_false:N \l__chemmacros_isotope_super_bool , + format .initial:n = super , + side-connect .tl_set:N = \l__chemmacros_isotope_side_connect_tl , + side-connect .initial:n = - + } + +% #1: nucleons +% #2: atomic number +% #3: element symbol +\cs_new_protected:Npn \chemmacros_isotope_write:nnn #1#2#3 + { + \bool_if:NTF \l__chemmacros_isotope_super_bool + { \chemmacros_chemformula:n { ^{#1}_{#2}#3 } } + { + \chemmacros_chemformula:n {#3} + \tl_use:N \l__chemmacros_isotope_side_connect_tl + #1 + } + } +\cs_generate_variant:Nn \chemmacros_isotope_write:nnn { VnV , VVV , nnV , nVV } + +% TODO: option for the layout of the written isotope: ^{12}_6C vs C-12 + +\NewDocumentCommand \isotope { sm } + { \chemmacros_isotope:nn {#1} {#2} } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex new file mode 100644 index 00000000000..45d7d267abc --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.lang.code.tex @@ -0,0 +1,125 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `lang' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{lang}{2015/07/21 language settings for chemmacros} + +\RequirePackage{translations} + +\msg_new:nnn {chemmacros} {language-not-defined} + { + You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~ + `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~ + Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language. + } + +% -------------------------------------------------------------------------- +% language settings: +\bool_new:N \l__chemmacros_language_auto_bool +\bool_set_true:N \l__chemmacros_language_auto_bool +% this token list will hold the chosen language for chemmacros; since the +% language is either chosen automatically or by option it is only available at +% begin document +\tl_new:N \l_chemmacros_language_tl +\tl_set:Nn \l_chemmacros_language_tl { english } +\tl_new:N \l__chemmacros_current_language_tl + +% translate the key #1 +\cs_new:Npn \chemmacros_translate:n #1 + { + \bool_if:NTF \l__chemmacros_language_auto_bool + { \GetTranslation{#1} } + { \GetTranslationFor{\l_chemmacros_language_tl}{#1} } + } + +\DeclareExpandableDocumentCommand \ChemTranslate {m} + { \chemmacros_translate:n {#1} } + +\AtBeginDocument{ + \bool_if:NTF \l__chemmacros_language_auto_bool + { + \tl_set:Nx \l_chemmacros_language_tl + { \@trnslt@language{\@trnslt@current@language} } + } + { + \tl_set_eq:NN + \l_chemmacros_language_tl + \l__chemmacros_current_language_tl + } +} + +\keys_define:nn {chemmacros} + { + language .value_required:n = true , + language .code:n = + \tl_if_eq:nnTF { #1 } { auto } + { \bool_set_true:N \l__chemmacros_language_auto_bool } + { + \bool_set_false:N \l__chemmacros_language_auto_bool + \tl_set:Nn \l__chemmacros_current_language_tl { #1 } + } , + % do we still need these? + german .meta:n = { language = german } , + german .meta:n = { language = ngerman } , + language .initial:n = auto + } + +% -------------------------------------------------------------------------- +\DeclareTranslationFallback {scheme-name} {Scheme} +\DeclareTranslation {German} {scheme-name} {Schema} + +\DeclareTranslationFallback {scheme-list} {List~ of~ Schemes} +\DeclareTranslation {German} {scheme-list} {Verzeichnis~ der~ Schemata} + +% -------------------------------------------------------------------------- +\DeclareTranslationFallback {K-acid} {\mathrm{a}} +\DeclareTranslation{German} {K-acid} {\mathrm{s}} +\DeclareTranslation{Dutch} {K-acid} {\mathrm{z}} + +\DeclareTranslationFallback {K-base} {\mathrm{b}} + +\DeclareTranslationFallback {K-water} {\mathrm{w}} + +% -------------------------------------------------------------------------- +\DeclareTranslation{German}{phase-sld}{ f } +\DeclareTranslation{German}{phase-lqd}{ f\/l } + +% -------------------------------------------------------------------------- +\DeclareTranslationFallback {list-of-reactions} { List~ of~ Reactions } +\DeclareTranslation{English} {list-of-reactions} { List~ of~ Reactions } +\DeclareTranslation{German} {list-of-reactions} { Reaktionsverzeichnis } +\DeclareTranslation{Italian} {list-of-reactions} { Elenco~ delle~ reazioni } +\DeclareTranslation{French} {list-of-reactions} { Table~ des~ r\'eactions } +\DeclareTranslation{Dutch} {list-of-reactions} { Lijst~ van~ reacties } +% +\DeclareTranslationFallback {reaction} { Reaction } +\DeclareTranslation{English} {reaction} { Reaction } +\DeclareTranslation{German} {reaction} { Reaktion } +\DeclareTranslation{Italian} {reaction} { Reazione } +\DeclareTranslation{French} {reaction} { R\'eaction } +\DeclareTranslation{Dutch} {reaction} { Reactie } +% -------------------------------------------------------------------------- + diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex new file mode 100644 index 00000000000..a2b3d205069 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.mechanisms.code.tex @@ -0,0 +1,165 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `mechanisms' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{mechanisms}{2015/06/09 reaction mechanisms} + +\RequirePackage{amstext} + +% -------------------------------------------------------------------------- +% reaction mechanisms +% \mech[] +% - substitutions: {}, 1, 2, se, 1e, 2e, ar +% - eliminations: e, e1, e2, cb +\tl_new:N \l__chemmacros_mechanisms_type_tl +\tl_new:N \l__chemmacros_mechanisms_mol_tl +\tl_new:N \l__chemmacros_mechanisms_ar_tl + +\cs_new_protected:Npn \__chemmacros_set_mechanisms:nnn #1#2#3 + { + \tl_set:Nn \l__chemmacros_mechanisms_type_tl { #1 } + \tl_set:Nn \l__chemmacros_mechanisms_mol_tl { #2 } + \tl_set:Nn \l__chemmacros_mechanisms_ar_tl { #3 } + } + +\keys_define:nn {chemmacros/mechanisms} + { + type .choice: , + type / .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {N} } + \c_math_toggle_token + } + { } + } , + type / 1 .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {N} } + \c_math_toggle_token + 1 + } + { } + } , + type / 2 .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {N} } + \c_math_toggle_token + 2 + } + { } + } , + type / se .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {E} } + \c_math_toggle_token + } + { } + } , + type / 1e .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {E} } + \c_math_toggle_token + 1 + } + { } + } , + type / 2e .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {E} } + \c_math_toggle_token + 2 + } + { } + } , + type / ar .code:n = + { + \__chemmacros_set_mechanisms:nnn { S } + { + \c_math_toggle_token + \c_math_subscript_token { \text {E} } + \c_math_toggle_token + } + { Ar - } + } , + type / e .code:n = + { \__chemmacros_set_mechanisms:nnn { E } { } { } } , + type / e1 .code:n = + { \__chemmacros_set_mechanisms:nnn { E } { 1 } { } } , + type / e2 .code:n = + { \__chemmacros_set_mechanisms:nnn { E } { 2 } { } } , + type / cb .code:n = + { + \__chemmacros_set_mechanisms:nnn { E } + { + 1 + \c_math_toggle_token + \c_math_subscript_token { \text {cb} } + \c_math_toggle_token + } + { } + } , + type .default:n = + } + +\cs_new_protected:Npn \chemmacros_mechanisms:n #1 + { + \tl_if_blank:nTF {#1} + { \keys_set:nn {chemmacros/mechanisms} { type } } + { \keys_set:nn {chemmacros/mechanisms} { type = #1 } } + \mbox + { + \tl_use:N \l__chemmacros_mechanisms_ar_tl + \tl_use:N \l__chemmacros_mechanisms_type_tl + \tl_use:N \l__chemmacros_mechanisms_mol_tl + } + } + +\NewDocumentCommand \mech {o} + { + \IfNoValueTF {#1} + { \chemmacros_mechanisms:n { } } + { \chemmacros_mechanisms:n {#1} } + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex new file mode 100644 index 00000000000..8d1df135388 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.newman.code.tex @@ -0,0 +1,211 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `newman' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{newman}{2015/07/13 newman projections} + +\chemmacros_load_module:n {tikz} + +% Newman projections +\fp_new:N \l__chemmacros_newman_rel_angle_fp +\fp_zero:N \l__chemmacros_newman_rel_angle_fp +\fp_new:N \l__chemmacros_newman_tmp_angle_fp +\fp_new:N \l__chemmacros_newman_abs_angle_fp +\fp_zero:N \l__chemmacros_newman_abs_angle_fp +\fp_new:N \l__chemmacros_newman_scale_fp +\fp_set:Nn \l__chemmacros_newman_scale_fp { 1 } +\fp_new:N \l__chemmacros_newman_x_fp +\fp_new:N \l__chemmacros_newman_y_fp + +\tl_new:N \l__chemmacros_newman_tikz_ring_tl +\tl_new:N \l__chemmacros_newman_tikz_front_tl +\tl_new:N \l__chemmacros_newman_tikz_back_tl + +\bool_new:N \l__chemmacros_newman_tikz_back_bool + +\keys_define:nn { chemmacros / newman } + { + ring .tl_set:N = \l__chemmacros_newman_tikz_ring_tl , + atoms .tl_set:N = \l__chemmacros_newman_tikz_front_tl , + back-atoms .code:n = + { + \bool_set_true:N \l__chemmacros_newman_tikz_back_bool + \tl_set:Nn \l__chemmacros_newman_tikz_back_tl { #1 } + } , + scale .fp_set:N = \l__chemmacros_newman_scale_fp , + scale .default:n = 1 , + angle .fp_set:N = \l__chemmacros_newman_abs_angle_fp , + angle .default:n = 0 + } + +% \newman[](){<1>,<2>,<3>,<4>,<5>,<6>} +\NewDocumentCommand \newman { o d() > { \SplitArgument { 5 } { , } } m } + { + \group_begin: + \IfNoValueF { #1 } { \keys_set:nn { chemmacros / newman } { #1 } } + \IfNoValueTF { #2 } + { \chemmacros_newman_atoms:nnnnnnn { } #3 } + { \chemmacros_newman_atoms:nnnnnnn { #2 } #3 } + \group_end: + } + +% place atoms: +% #1: angle +% #2 - #7: atoms +\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7 + { + \tl_if_blank:nTF { #1 } + { + \fp_set_eq:NN + \l__chemmacros_newman_rel_angle_fp + \l__chemmacros_newman_abs_angle_fp + } + { \fp_set:Nn \l__chemmacros_newman_rel_angle_fp { #1 } } + \chemmacros_tikz_picture:xn + { + scale = \fp_to_decimal:N \l__chemmacros_newman_scale_fp , + chemmacros_newman_atom_front / .style = + { + inner~sep=0pt, + outer~sep=0pt, + \tl_use:N \l__chemmacros_newman_tikz_front_tl + }, + chemmacros_newman_atom_back / .style = + { + inner~sep=0pt, + outer~sep=0pt, + \bool_if:NTF \l__chemmacros_newman_tikz_back_bool + { \tl_use:N \l__chemmacros_newman_tikz_back_tl } + { \tl_use:N \l__chemmacros_newman_tikz_front_tl } + } + } + { + \chemmacros_tikz_draw:x + { \exp_not:V \l__chemmacros_newman_tikz_ring_tl } + (0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ; + \chemmacros_newman_back_node:nn + { 30 } + { \IfNoValueF { #6 } { #6 } } + \chemmacros_newman_back_node:nf + { 150 } + { \IfNoValueF { #7 } { #7 } } + \chemmacros_newman_back_node:nf + { 270 } + { \IfNoValueF { #5 } { #5 } } + \chemmacros_newman_front_node:nf + { 90 } + { \IfNoValueF { #2 } { #2 } } + \chemmacros_newman_front_node:nf + { 210 } + { \IfNoValueF { #3 } { #3 } } + \chemmacros_newman_front_node:nf + { 330 } + { \IfNoValueF { #4 } { #4 } } + } + } + +% provide cartesian coordiantes from polar coordinates +% #1: fp variable for x +% #2: fp variable for y +% #3: angle +% #4: radius +\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4 + { + \fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x + \fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y + } + +% place back nodes +\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2 + { + \group_begin: + \fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 } + \chemmacros_polar_to_cartesian:NNnn + \l__chemmacros_newman_x_fp + \l__chemmacros_newman_y_fp + { \l__chemmacros_newman_rel_angle_fp } + { \l__chemmacros_newman_scale_fp } + \chemmacros_tikz_draw:x + { \exp_not:V \l__chemmacros_newman_tikz_ring_tl } + ( + 15 * \fp_to_dim:N \l__chemmacros_newman_x_fp , + 15 * \fp_to_dim:N \l__chemmacros_newman_y_fp + ) + -- + ( + 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp , + 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp + ) ; + \chemmacros_polar_to_cartesian:NNnn + \l__chemmacros_newman_x_fp + \l__chemmacros_newman_y_fp + { \l__chemmacros_newman_rel_angle_fp } + { \l__chemmacros_newman_scale_fp } + \chemmacros_tikz_node:x + { + chemmacros_newman_atom_back, + anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp + } + at + ( + 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp , + 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp + ) + { #2 } ; + \group_end: + } +\cs_generate_variant:Nn \chemmacros_newman_back_node:nn { nf } + +% place front nodes: +\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2 + { + \chemmacros_polar_to_cartesian:NNnn + \l__chemmacros_newman_x_fp + \l__chemmacros_newman_y_fp + { #1 } + { \l__chemmacros_newman_scale_fp } + \chemmacros_tikz_draw:x + { \exp_not:V \l__chemmacros_newman_tikz_ring_tl } + (0pt,0pt) -- ++ + ( + 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp , + 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp + ) ; + \chemmacros_polar_to_cartesian:NNnn + \l__chemmacros_newman_x_fp + \l__chemmacros_newman_y_fp + { #1 } + { \l__chemmacros_newman_scale_fp } + \chemmacros_tikz_node:x + { chemmacros_newman_atom_front, anchor = -180 + #1 } + at + ( + 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp , + 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp + ) + { #2 } ; + } +\cs_generate_variant:Nn \chemmacros_newman_front_node:nn { nf } diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex new file mode 100644 index 00000000000..c13f3b10ded --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.nomenclature.code.tex @@ -0,0 +1,622 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `nomenclature' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{nomenclature}{2015/09/09 chemical names} + +\RequirePackage{scrlfile} + +\chemmacros_load_module:n {tikz} + +\bool_new:N \l__chemmacros_iupac_restricted_bool +\bool_new:N \l__chemmacros_iupac_strict_bool + +\msg_new:nnn {chemmacros} {new-iupac} + { + You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~ + \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~ + \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~ + or~ use~ \token_to_str:N \RenewChemIUPAC . + } + +\msg_new:nnn {chemmacros} {renew-iupac} + { + You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~ + it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl + instead. + } + +\msg_new:nnn {chemmacros} {let-iupac} + { + You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~ + iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~ + Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~ + \token_to_str:N #2 \c_space_tl first. + } + +\msg_new:nnn {chemmacros} {new-iupac-shorthand} + { + You've~ tried~ to~ define~ a~ iupac~ shorthand~ with~ \token_to_str:N + \NewChemIUPACShorthand ,~ but~ the~ shorthand~ \token_to_str:N #1 + \c_space_tl already~ exists.~ Please~ choose~ another~ token. + } + +\msg_new:nnn {chemmacros} {renew-iupac-shorthand} + { + You've~ tried~ to~ renew~ the~ iupac~ shorthand~ \token_to_str:N #1 ,~ + but~ this~ shorthand~ doesn't~ exist,~ yet. + } + +\prop_new:N \l__chemmacros_iupac_prop + +\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl + { \msg_error:nnn {chemmacros} {new-iupac} {#1} } + { + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + {#2} + } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_provide_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_if_in:NVF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl + { + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + {#2} + } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + {#2} + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl + { + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + {#2} + } + { \msg_error:nnn {chemmacros} {renew-iupac} {#1} } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \tl_set:Nx \l__chemmacros_tmpb_tl + { \chemmacros_remove_backslash:N #2 } + \prop_get:NVNTF \l__chemmacros_iupac_prop + \l__chemmacros_tmpb_tl + \l__chemmacros_tmpc_tl + { + \prop_put:NVV \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + \l__chemmacros_tmpc_tl + } + { \msg_error:nnnn {chemmacros} {let-iupac} {#1} {#2} } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_make_iupac: + { + \bool_if:NT \l__chemmacros_in_document_bool + { + \bool_if:NTF \l__chemmacros_inside_iupac_bool + { + \prop_map_inline:Nn \l__chemmacros_iupac_prop + { \cs_set_protected:cpn {##1} {##2} } + } + { + \bool_if:NF \l__chemmacros_iupac_restricted_bool + { + \bool_if:NTF \l__chemmacros_iupac_strict_bool + { + \prop_map_inline:Nn \l__chemmacros_iupac_prop + { \cs_set_protected:cpn {##1} {##2} } + } + { + \prop_map_inline:Nn \l__chemmacros_iupac_prop + { + \cs_if_exist:cF {##1} + { \cs_set_protected:cpn {##1} {##2} } + } + } + } + } + } + } + +\AtBeginDocument { \chemmacros_make_iupac: } + +\NewDocumentCommand \DeclareChemIUPAC { mm } + { \chemmacros_define_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \NewChemIUPAC { mm } + { \chemmacros_new_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \RenewChemIUPAC { mm } + { \chemmacros_renew_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \ProvideChemIUPAC { mm } + { \chemmacros_provide_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \LetChemIUPAC { mm } + { \chemmacros_let_iupac:NN #1 #2 } + +\keys_define:nn {chemmacros/nomenclature} + { + iupac .choice: , + iupac / restricted .code:n = + \bool_set_true:N \l__chemmacros_iupac_restricted_bool + \bool_set_false:N \l__chemmacros_iupac_strict_bool , + iupac / auto .code:n = + \bool_set_false:N \l__chemmacros_iupac_restricted_bool + \bool_set_false:N \l__chemmacros_iupac_strict_bool , + iupac / strict .code:n = + \bool_set_false:N \l__chemmacros_iupac_restricted_bool + \bool_set_true:N \l__chemmacros_iupac_strict_bool , + } + +% stereo descriptors and other nomenclature commands +% Cahn-Ingold-Prelog +\dim_new:N \l__chemmacros_cip_kern_dim +\dim_set:Nn \l__chemmacros_cip_kern_dim { .075em } + +\keys_define:nn {chemmacros/nomenclature} + { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim } + +\NewDocumentCommand \cip { m } + { \chemmacros_cip:n { #1 } } + +\cs_new_protected:Npn \chemmacros_cip:n #1 + { ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) } + +% remember: TikZ needs : to be other +\cs_new_protected:Npn \chemmacros_sconf:n #1 + { + \group_begin: + \chemmacros_tikz:nn + { baseline,text~ height=1.5ex,text~ depth=.25ex } + { + \chemmacros_tikz_node:n {anchor=base} (chemmacros@@Sconf) {#1} ; + \chemmacros_tikz_draw:n {->,thick,rotate=90} + ($(chemmacros@@Sconf.center)+(20\c_chemmacros_other_colon_tl.8em)$) + arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em); + } + \group_end: + } + +\cs_new_protected:Npn \chemmacros_rconf:n #1 + { + \group_begin: + \tikz[baseline,text~ height=1.5ex,text~ depth=.25ex] + { + \chemmacros_tikz_node:n {anchor=base} (chemmacros@@Rconf) {#1} ; + \chemmacros_tikz_draw:n {<-,thick,rotate=90} + ($(chemmacros@@Rconf.center)+(20\c_chemmacros_other_colon_tl.8em)$) + arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em) ; + } + \group_end: + } + +\NewDocumentCommand \Sconf { O{S} } { \chemmacros_sconf:n {#1} } +\NewDocumentCommand \Rconf { O{R} } { \chemmacros_rconf:n {#1} } + +% coordination chemistry +\bool_new:N \l__chemmacros_bridge_super_bool + +\keys_define:nn { chemmacros / nomenclature } + { + bridge-number .choice: , + bridge-number / sub .code:n = + \bool_set_false:N \l__chemmacros_bridge_super_bool , + bridge-number / super .code:n = + \bool_set_true:N \l__chemmacros_bridge_super_bool , + coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool , + coord-use-hyphen .initial:n = true + } + +\cs_new_protected:Npn \chemformula_hapto:n #1 + { + \chemmacros_chemformula:n { \chemeta ^{#1} } + \bool_if:NT \l__chemmacros_coord_use_hyphen_bool + { \chemmacros_break_point_hyphen: } + } + +\cs_new_protected:Npn \chemformula_dento:n #1 + { + \chemmacros_chemformula:n { \chemkappa ^{#1} } + \bool_if:NT \l__chemmacros_coord_use_hyphen_bool + { \chemmacros_break_point_hyphen: } + } + +\cs_new_protected:Npn \chemformula_bridge:n #1 + { + \chemmacros_chemformula:n {\chemmu} + \tl_if_blank:nF { #1 } + { + \bool_if:NTF \l__chemmacros_bridge_super_bool + { \chemmacros_chemformula:n { {}^{#1} } } + { \chemmacros_chemformula:n { {}_{#1} } } + } + \bool_if:NT \l__chemmacros_coord_use_hyphen_bool + { \chemmacros_break_point_hyphen: } + } + +% \iupac (basically the same as bpchem's \IUPAC) +% - allows multiple breaking points as compound names can get really long and +% especially in multicolumn documents can span more than two lines +% - add a (very) little space before the hyphen and a little negative space +% after it +% - add a little space at breaking points if not broken +% - enables all naming commands regardless if they're definied otherwise or not +\cs_new_protected:Npn \chemmacros_allow_hyphens: + { + \chemmacros_nobreak: + \skip_horizontal:N \c_zero_dim + } + +\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim +\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em } +\dim_new:N \l__chemmacros_iupac_hyphen_post_dim +\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em } +\dim_new:N \l__chemmacros_iupac_break_dim +\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em } + +\keys_define:nn { chemmacros / nomenclature } + { + hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim , + hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim , + break-space .dim_set:N = \l__chemmacros_iupac_break_dim + } + +% #1: pre break +% #2: post break +% #3: no break +\cs_new_protected:Npn \__chemmacros_break_point_insert:nnn #1#2#3 + { + \mode_if_math:TF + {#3} + { + \chemmacros_nobreak: + \tex_discretionary:D {#1} {#2} {#3} + \chemmacros_allow_hyphens: + } + } +\cs_new_protected:Npn \chemmacros_break_point_hyphen: + { + \__chemmacros_break_point_insert:nnn + {-} + { } + { + \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim + - + \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim + } + } + +\cs_new_protected:Npn \chemmacros_break_point: + { + \__chemmacros_break_point_insert:nnn + {-} + { } + { + \mode_if_math:TF + { | } + { \tex_kern:D \l__chemmacros_iupac_break_dim } + } + } + +\cs_new_protected:Npn \chemmacros_break_point_opening_paren: + { \__chemmacros_break_point_insert:nnn { - } { ( } { ( } } + +\cs_new_protected:Npn \chemmacros_break_point_closing_paren: + { \__chemmacros_break_point_insert:nnn { )- } { } { ) } } + +\cs_new_protected:Npn \chemmacros_break_point_opening_bracket: + { \__chemmacros_break_point_insert:nnn { - } { [ } { [ } } + +\cs_new_protected:Npn \chemmacros_break_point_closing_bracket: + { \__chemmacros_break_point_insert:nnn { ]- } { } { ] } } + +\cs_new_protected:Npn \chemmacros_superscript:n #1 + { \mode_if_math:TF { \sp {#1} } { \textsuperscript {#1} } } + +\bool_new:N \l__chemmacros_inside_iupac_bool + +\seq_new:N \l__chemmacros_iupac_shorthands_seq + +% #1: token +% #2: arg spec +\cs_new_protected:Npn \chemmacros_define_iupac_shorthand:NN #1#2 + { + \seq_if_in:NnF \l__chemmacros_iupac_shorthands_seq {#1} + { \seq_put_right:Nn \l__chemmacros_iupac_shorthands_seq {#1} } + \char_set_active_eq:NN #1#2 + } + +\cs_new_protected:Npn \chemmacros_remove_shorthand:N #1 + { + \chemmacros_define_iupac_shorthand:Npn #1 {} + \seq_remove_all:Nn \l__chemmacros_iupac_shorthands_seq {#1} + } + +\cs_new_protected:Npn \chemmacros_activate_iupac_shorthands:n #1 + { + \tl_map_inline:nn {#1} + { + \seq_if_in:NnT \l__chemmacros_iupac_shorthands_seq {##1} + { \char_set_catcode_active:N ##1 } + } + } +\cs_new_protected:Npn \chemmacros_activate_all_iupac_shorthands: + { + \seq_map_inline:Nn \l__chemmacros_iupac_shorthands_seq + { \char_set_catcode_active:N ##1 } + } + +\NewDocumentCommand \DeclareChemIUPACShorthand {mm} + { \chemmacros_define_iupac_shorthand:NN #1#2 } + +\NewDocumentCommand \NewChemIUPACShorthand {mm} + { + \seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1} + { \msg_error:nnn {chemmacros} {new-iupac-shorthand} {#1} } + { \chemmacros_define_iupac_shorthand:NN #1#2 } + } + +\NewDocumentCommand \ProvideChemIUPACShorthand {mm} + { + \seq_if_in:NnF \l__chemmacros_iupac_shorthands_seq {#1} + { \chemmacros_define_iupac_shorthand:NN #1#2 } + } + +\NewDocumentCommand \RenewChemIUPACShorthand {mm} + { + \seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1} + { \chemmacros_define_iupac_shorthand:NN #1#2 } + { \msg_error:nnn {chemmacros} {renew-iupac-shorthand} {#1} } + } + +\NewDocumentCommand \RemoveChemIUPACShorthand {m} + { \chemmacros_remove_shorthand:N #1 } + +\group_begin: +\chemmacros_activate_all_iupac_shorthands: + +\cs_new_protected:Npn \chemmacros_iupac:n #1 + { + \group_begin: + \bool_set_true:N \l__chemmacros_inside_iupac_bool + \chemmacros_make_iupac: + \chemmacros_ignore_spaces: + \chemmacros_if_compatiblity:nnT {<=} {5.2} + { \chemmacros_define_deprecated:NN \- - } + \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl + { \chemmacros_activate_all_iupac_shorthands: } + {#1} + \l__chemmacros_tmpa_tl + \group_end: + } +\group_end: + +\NewChemIUPACShorthand | \chemmacros_break_point: +\NewChemIUPACShorthand - \chemmacros_break_point_hyphen: +\NewChemIUPACShorthand ( \chemmacros_break_point_opening_paren: +\NewChemIUPACShorthand ) \chemmacros_break_point_closing_paren: +\NewChemIUPACShorthand [ \chemmacros_break_point_opening_bracket: +\NewChemIUPACShorthand ] \chemmacros_break_point_closing_bracket: +\NewChemIUPACShorthand ^ \chemmacros_superscript:n + +% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious +% redefinition of \- and the end of the compilation +% see http://tex.stackexchange.com/q/42405/5049 for reference +\cs_set_protected:Npx \- { \exp_not:o { \- } } +\cs_set_eq:NN \@dischyph \- + +\NewDocumentCommand \iupac {m} { \chemmacros_iupac:n {#1} } + +% -------------------------------------------------------------------------- +% R(ectus)/S(inister): +\NewChemIUPAC \rectus { \cip {R} } +\NewChemIUPAC \sinister { \cip {S} } + +\LetChemIUPAC \R \rectus +\LetChemIUPAC \S \sinister + +% E(ntgegen)/Z(usammen) +\NewChemIUPAC \entgegen { \cip {E} } +\NewChemIUPAC \zusammen { \cip {Z} } + +\LetChemIUPAC \E \entgegen +\LetChemIUPAC \Z \zusammen + +% cis/trans +\NewChemIUPAC \cis { \textit {cis} } +\NewChemIUPAC \trans { \textit {trans} } + +% fac/mer +\NewChemIUPAC \fac { \textit {fac} } +\NewChemIUPAC \mer { \textit {mer} } + +% tert +\NewChemIUPAC \tert { \textit {tert} } + +% Italian descriptors - I forgot what they mean +\NewChemIUPAC \sin { \textit {sin} } +\NewChemIUPAC \ter { \textit {ter} } + +% Fischer +\NewChemIUPAC \dexter { \textsc {d} } +\NewChemIUPAC \laevus { \textsc {l} } + +\LetChemIUPAC \D \dexter +\LetChemIUPAC \L \laevus + +% ortho/meta/para +\NewChemIUPAC \ortho { \textit {o} } +\NewChemIUPAC \meta { \textit {m} } +\NewChemIUPAC \para { \textit {p} } + +% syn/anti +\NewChemIUPAC \syn { \textit {syn} } +\NewChemIUPAC \anti { \textit {anti} } + +% coordination chemistry: +\NewChemIUPAC \hapto { \chemformula_hapto:n } +\NewChemIUPAC \dento { \chemformula_dento:n } +\NewChemIUPAC \bridge { \chemformula_bridge:n } + +% attachments to heteroatoms / added hydrogen +\NewChemIUPAC \hydrogen { \textit {H} } +\NewChemIUPAC \oxygen { \textit {O} } +\NewChemIUPAC \nitrogen { \textit {N} } +\NewChemIUPAC \sulfur { \textit {S} } +\NewChemIUPAC \phosphorus { \textit {P} } + +% atoms: +\LetChemIUPAC \H \hydrogen +\LetChemIUPAC \O \oxygen +\LetChemIUPAC \N \nitrogen +\LetChemIUPAC \Sf \sulfur +\LetChemIUPAC \P \phosphorus + +% greek letters +\NewChemIUPAC \a { \chemalpha } +\NewChemIUPAC \b { \chembeta } +\NewChemIUPAC \g { \chemgamma } +\NewChemIUPAC \d { \chemdelta } +\NewChemIUPAC \k { \chemkappa } +\NewChemIUPAC \m { \chemmu } +\NewChemIUPAC \n { \chemeta } +\NewChemIUPAC \w { \chemomega } + +% -------------------------------------------------------------------------- +% latin phrases +\tl_new:N \l__chemmacros_latin_format_tl +\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape } + +\keys_define:nn { chemmacros / nomenclature } + { + latin-format .tl_set:N = \l__chemmacros_latin_format_tl , + latin-format .initial:n = \textit + } + +\cs_new_protected:Npn \chemmacros_latin:n #1 + { { \l__chemmacros_latin_format_tl {#1} } } + +\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2 + { \cs_set_protected:Npn #1 { \chemmacros_latin:n {#2} } } + +\chemmacros_new_macroset:nnn {Latin} {mm} + { \chemmacros_define_latin:Nn #1 {#2} } + +\AtBeginDocument + { + % if chemstyle is loaded use chemstyle's definition: + \chemmacros_if_package_loaded:nTF {chemstyle} + { + \AfterPackage* {chemstyle} + { + \cs_undefine:N \invacuo + \cs_set_eq:NN \chemmacros_latin:n \cst@latin + } + } + { \cs_new_eq:NN \latin \chemmacros_latin:n } + \NewChemLatin \insitu {in~situ} + \NewChemLatin \abinitio {ab~initio} + \NewChemLatin \invacuo {in~vacuo} + } + +% -------------------------------------------------------------------------- +% hyperref support +% ?? unsure about adding IUPAC commands +\AfterPackage* { hyperref } + { + \pdfstringdefDisableCommands + { + % \cs_set:Npn \- { - } % maybe not a good idea... + \cs_set:Npn \| { } + % \cs_set:Npn \pH { pH } + % \cs_set:Npn \pOH { pOH } + \cs_set:Npn \iupac #1 {#1} + \cs_set:Npn \cip #1 {(#1)} + \cs_set:Npn \cis {cis} + \cs_set:Npn \trans {trans} + \cs_set:Npn \tert {tert} + \cs_set:Npn \ortho {o} + \cs_set:Npn \meta {m} + \cs_set:Npn \para {p} + \cs_set:Npn \syn {syn} + \cs_set:Npn \anti {anti} + \cs_set:Npn \R {(R)} + \cs_set:Npn \S {(S)} + \cs_set:Npn \E {(E)} + \cs_set:Npn \Z {(Z)} + \cs_set:Npn \D {D} + \cs_set:Npn \L {L} + \cs_set:Npn \H {H} + \cs_set:Npn \O {O} + \cs_set:Npn \N {N} + \cs_set:Npn \Sf {S} + \cs_set:Npn \P {P} + \cs_set:Npn \dexter {D} + \cs_set:Npn \laevus {L} + \cs_set:Npn \rectus {(R)} + \cs_set:Npn \sinister {(S)} + \cs_set:Npn \entgegen {(E)} + \cs_set:Npn \zusammen {(Z)} + \cs_set:Npn \hydrogen {H} + \cs_set:Npn \oxygen {O} + \cs_set:Npn \nitrogen {N} + \cs_set:Npn \sulfur {S} + \cs_set:Npn \phosphorus {P} + } + } + +% -------------------------------------------------------------------------- +\tex_endinput:D diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex new file mode 100644 index 00000000000..e7f0eac2f56 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.orbital.code.tex @@ -0,0 +1,570 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `orbital' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{orbital}{2015/07/14 drawing orbital shapes} + +\chemmacros_load_module:n {tikz} + +% \orbital[]{} +% variables: +\bool_new:N \l__chemmacros_orbital_type_s_bool +\bool_new:N \l__chemmacros_orbital_type_p_bool +\bool_new:N \l__chemmacros_orbital_type_sp_bool +\bool_new:N \l__chemmacros_orbital_type_sptwo_bool +\bool_new:N \l__chemmacros_orbital_type_spthree_bool +\bool_new:N \l__chemmacros_orbital_s_phase_bool +\bool_set_true:N \l__chemmacros_orbital_s_phase_bool +\bool_new:N \l__chemmacros_orbital_p_phase_bool +\bool_set_true:N \l__chemmacros_orbital_p_phase_bool +\bool_new:N \l__chemmacros_orbital_sp_phase_bool +\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool +\bool_new:N \l__chemmacros_orbital_sptwo_phase_bool +\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool +\bool_new:N \l__chemmacros_orbital_spthree_phase_bool +\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool +\bool_new:N \l__chemmacros_orbital_p_half_bool +\bool_new:N \l__chemmacros_orbital_overlay_bool +\bool_new:N \l__chemmacros_orbital_opacity_bool + +\tl_new:N \l__chemmacros_orbital_s_color_tl +\tl_set:Nn \l__chemmacros_orbital_s_color_tl { black } +\tl_new:N \l__chemmacros_orbital_s_phase_color_tl +\tl_new:N \l__chemmacros_orbital_p_color_tl +\tl_set:Nn \l__chemmacros_orbital_p_color_tl { black } +\tl_new:N \l__chemmacros_orbital_p_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_p_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_sp_color_tl +\tl_set:Nn \l__chemmacros_orbital_sp_color_tl { black } +\tl_new:N \l__chemmacros_orbital_sp_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_sp_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_sptwo_color_tl +\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl { black } +\tl_new:N \l__chemmacros_orbital_sptwo_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_sptwo_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_spthree_color_tl +\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl { black } +\tl_new:N \l__chemmacros_orbital_spthree_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_spthree_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_s_scale_tl +\tl_set:Nn \l__chemmacros_orbital_s_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_p_scale_tl +\tl_set:Nn \l__chemmacros_orbital_p_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_sp_scale_tl +\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_sptwo_scale_tl +\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_spthree_scale_tl +\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl { 1 } + +\fp_new:N \l__chemmacros_orbital_angle_fp +\fp_set:Nn \l__chemmacros_orbital_angle_fp { 90 } +\fp_new:N \l__chemmacros_orbital_opacity_fp +\fp_set:Nn \l__chemmacros_orbital_opacity_fp { 0.5 } + +\cs_new:Npn \__chemmacros_orbital_options: + { + \__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: , + inner~sep=0 , outer~sep=0 , line~width=.2pt , + rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } , + baseline , + minimum~size = 0 + } + +\cs_new:Npn \__chemmacros_orbital_overlay: + { \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } } + +\cs_new:Npn \__chemmacros_orbital_opacity: + { + \bool_if:NT \l__chemmacros_orbital_opacity_bool + { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } } + } + +% -------------------------------------------------------------------------- +% s-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_s: + { + \bool_set_true:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / s } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_s_scale_tl , + color .tl_set:N = \l__chemmacros_orbital_s_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / s } { #1 } + \bool_if:NTF \l__chemmacros_orbital_s_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl + { \tl_use:N \l__chemmacros_orbital_s_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl + { \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 } + } + } + { + \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn{ \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shade:x + { ball~color = \exp_not:V \l__chemmacros_orbital_s_phase_color_tl } + (0pt,0pt) circle (\exp_not:V \l__chemmacros_orbital_s_scale_tl * .6em) ; + } + } + +% -------------------------------------------------------------------------- +% p-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_p: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_true:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / p } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_p_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_p_color_tl , + half .bool_set:N = \l__chemmacros_orbital_p_half_bool , + half .default:n = true + } + +\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / p } { #1 } + \bool_if:NTF \l__chemmacros_orbital_p_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_p_scale_tl * 2em , + \l__chemmacros_orbital_p_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_p_scale_tl * 2em , + \l__chemmacros_orbital_p_scale_tl * 2em + ) + .. (0pt,0pt); + \bool_if:NF \l__chemmacros_orbital_p_half_bool + { + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_p_scale_tl * 2em , + - \l__chemmacros_orbital_p_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_p_scale_tl * 2em , + - \l__chemmacros_orbital_p_scale_tl * 2em + ) + .. (0pt,0pt); + } + } + } + +% -------------------------------------------------------------------------- +% sp-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_sp: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_true:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / sp } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_sp_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_sp_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / sp } { #1 } + \bool_if:NTF \l__chemmacros_orbital_sp_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sp_scale_tl * 2em , + \l__chemmacros_orbital_sp_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_sp_scale_tl * 2em , + \l__chemmacros_orbital_sp_scale_tl * 2em + ) + .. (0pt,0pt); + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sp_scale_tl * .6em , + - \l__chemmacros_orbital_sp_scale_tl * .6em + ) + and ++ + ( + \l__chemmacros_orbital_sp_scale_tl * .6em , + - \l__chemmacros_orbital_sp_scale_tl * .6em + ) + .. (0pt,0pt); + } + } + +% -------------------------------------------------------------------------- +% sp2-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / sp2 } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_sptwo_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_sptwo_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / sp2 } { #1 } + \bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sptwo_scale_tl * 2em , + \l__chemmacros_orbital_sptwo_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_sptwo_scale_tl * 2em , + \l__chemmacros_orbital_sptwo_scale_tl * 2em + ) + .. (0pt,0pt); + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sptwo_scale_tl * .8em , + - \l__chemmacros_orbital_sptwo_scale_tl * .8em + ) + and ++ + ( + \l__chemmacros_orbital_sptwo_scale_tl * .8em , + - \l__chemmacros_orbital_sptwo_scale_tl * .8em + ) + .. (0pt,0pt); + } + } + +% -------------------------------------------------------------------------- +% sp3-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_spthree: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_true:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / sp3 } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_spthree_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_spthree_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / sp3 } { #1 } + \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_spthree_scale_tl * 2em , + \l__chemmacros_orbital_spthree_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_spthree_scale_tl * 2em , + \l__chemmacros_orbital_spthree_scale_tl * 2em + ) + .. (0pt,0pt); + \chemmacros_tikz_shadedraw:x + { + draw = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl , + ball~color = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_spthree_scale_tl * 1em , + - \l__chemmacros_orbital_spthree_scale_tl * 1em + ) + and ++ + ( + \l__chemmacros_orbital_spthree_scale_tl * 1em , + - \l__chemmacros_orbital_spthree_scale_tl * 1em + ) + .. (0pt,0pt); + } + } + +% -------------------------------------------------------------------------- +% main command +\keys_define:nn { chemmacros / orbital } + { + overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool , + overlay .default:n = true , + opacity .code:n = + { + \fp_compare:nTF { #1 = 1 } + { \bool_set_false:N \l__chemmacros_orbital_opacity_bool } + { \bool_set_true:N \l__chemmacros_orbital_opacity_bool } + \fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 } + } + } + +\keys_define:nn { chemmacros / orbital / type } + { + s .code:n = { \__chemmacros_orbital_type_s: } , + p .code:n = { \__chemmacros_orbital_type_p: } , + sp .code:n = { \__chemmacros_orbital_type_sp: } , + sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } , + sp3 .code:n = { \__chemmacros_orbital_type_spthree: } + } + +\cs_new_protected:Npn \chemmacros_orbital:n #1 + { + \bool_if:NT \l__chemmacros_orbital_type_s_bool + { \__chemmacros_orbital_s_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_p_bool + { \__chemmacros_orbital_p_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_sp_bool + { \__chemmacros_orbital_sp_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool + { \__chemmacros_orbital_sptwo_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_spthree_bool + { \__chemmacros_orbital_spthree_draw:n { #1 } } + } + +\NewDocumentCommand \orbital { o m } + { + \group_begin: + \keys_set:nn { chemmacros / orbital / type } { #2 } + \IfNoValueTF { #1 } + { \chemmacros_orbital:n { } } + { \chemmacros_orbital:n { #1 } } + \group_end: + } diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex new file mode 100644 index 00000000000..110dd05c8ea --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.particles.code.tex @@ -0,0 +1,118 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `particles' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{particles}{2015/07/15 particles} + +\chemmacros_load_modules:n {charges,chemformula} + +% -------------------------------------------------------------------------- +% particles +\cs_new_protected:Nn \chemmacros_define_particle:Nn + { \cs_set_protected:Npn #1 { \chemformula_chcpd:nn {} {#2} } } + +\chemmacros_new_macroset:nnn {Particle} {mm} + { \chemmacros_define_particle:Nn #1 {#2} } + +% -------------------------------------------------------------------------- +% nucleophiles +\cs_new_protected:Npn \chemmacros_elpair:n #1 + { + \bool_if:NTF \l__chemmacros_elpair_dots_bool + { \chlewis { 0: } {#1} } + { \chlewis { 0| } {#1} } + } + +\bool_new:N \l__chemmacros_nucleophile_elpair_bool +\bool_new:N \l__chemmacros_elpair_dots_bool + +\keys_define:nn {chemmacros/particles} + { + elpair .choice: , + elpair / false .code:n = + { \bool_set_false:N \l__chemmacros_nucleophile_elpair_bool } , + elpair / dots .code:n = + { + \bool_set_true:N \l__chemmacros_nucleophile_elpair_bool + \bool_set_true:N \l__chemmacros_elpair_dots_bool + } , + elpair / dash .code:n = + { + \bool_set_true:N \l__chemmacros_nucleophile_elpair_bool + \bool_set_false:N \l__chemmacros_elpair_dots_bool + } , + elpair .default:n = dots + } + +\cs_new_protected:Npn \chemmacros_declare_nucleophile:Nn #1#2 + { + \cs_set_protected:cpn {__chemmacros_ \chemmacros_remove_backslash:N #1:} + { + \bool_if:NTF \l__chemmacros_nucleophile_elpair_bool + { \chemmacros_elpair:n { #2 } \chemmacros_chemformula:n { {}- } } + { \chemmacros_chemformula:n { #2- } } + } + \DeclareDocumentCommand #1 {o} + { + \group_begin: + \IfNoValueF {##1} + { \keys_set:nn {chemmacros/particles} {##1} } + \use:c {__chemmacros_ \chemmacros_remove_backslash:N #1:} + \group_end: + } + } + +\chemmacros_new_macroset:nnn {Nucleophile} {mm} + { \chemmacros_declare_nucleophile:Nn #1 {#2} } + + + +% -------------------------------------------------------------------------- +% particles: +\NewChemParticle \el { e- } +\NewChemParticle \prt { p+ } +\NewChemParticle \ntr { n^0 } + +% ions, molecules +% proton, hydroxide, hydronium/oxonium, water: +\NewChemParticle \Hpl { H+ } +\NewChemParticle \Hyd { OH- } +\NewChemParticle \Oxo { H3O+ } +\NewChemParticle \water { H2O } + +% electrophile: +\NewChemParticle \El { E+ } + +% nucleophiles: +\NewChemNucleophile \Nuc {Nu} +\NewChemNucleophile \ba {ba} + +\ChemCompatibilityTo{5.2} + \DeclareChemDeprecated \Hto \Oxo + \DeclareChemDeprecated \Nu \Nuc +\EndChemCompatibility + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex new file mode 100644 index 00000000000..cbc6fe23039 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.phases.code.tex @@ -0,0 +1,84 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `phases' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{phases}{2015/06/09 phase descriptors} + +\chemmacros_load_module:n {chemformula} + +\bool_new:N \l__chemmacros_phases_sub_bool +\dim_new:N \l__chemmacros_phases_space_dim +\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em } + +\keys_define:nn {chemmacros/phases} + { + pos .choice: , + pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool , + pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool , + space .dim_set:N = \l__chemmacros_phases_space_dim + } + +\chemmacros_new_macroset:nnn {Phase} {mm} { \chemmacros_define_phase:Nn #1 {#2} } + +\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl { phase-\chemmacros_remove_backslash:N #1 } + \exp_args:NV \@trnslt@declare@translation + \l__chemmacros_tmpa_tl + {fallback} + {#2} + \__chemmacros_define_phase:Nx #1 + { \exp_not:N \chemmacros_translate:n { \exp_not:V \l__chemmacros_tmpa_tl } } + } + +\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2 + { + \cs_if_exist:NF #1 { \cs_new:Npn #1 {} } + \DeclareDocumentCommand #1 {o} + { \chemmacros_phase:n { #2 \IfNoValueF {##1} {,~##1} } } + } +\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx } + +\cs_new_protected:Npn \chemmacros_phase:n #1 + { + \chemmacros_leave_vmode: + \bool_if:NTF \l__chemmacros_phases_sub_bool + { \chemformula_subscript:n { (#1) } } + { + \skip_horizontal:N \l__chemmacros_phases_space_dim + \chemmacros_text:n { (#1) } + } + } + +% -------------------------------------------------------------------------- +\NewDocumentCommand \phase {m} { \chemmacros_phase:n {#1} } + +\NewChemPhase \sld {s} +\NewChemPhase \lqd {l} +\NewChemPhase \gas {g} +\NewChemPhase \aq {aq} + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex new file mode 100644 index 00000000000..087cd521e69 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.reactions.code.tex @@ -0,0 +1,185 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `reactions' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{reactions}{2015/07/14 reaction environments} + +\chemmacros_load_module:n {chemformula} + +\RequirePackage{mathtools} + +% -------------------------------------------------------------------------- +\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5 + { + \tl_if_eq:nnT { #1 } { reaction } + { + \group_begin: + % we need to prevent \Hy@make@anchor from being written to the lor + % file: + \bool_if:NT \l__chemmacros_hyperref_bool + { \cs_set:Npn \Hy@make@anchor {} } + \addcontentsline { lor } { reaction } + { + \tl_use:N \l__chemmacros_reaction_lorname_tl + \tl_use:N \c_space_tl + #2 #3 #4 #5 + \tl_use:N \g__chemmacros_reaction_description_tl + } + \tl_gclear:N \g__chemmacros_reaction_description_tl + \group_end: + } + } + +% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an +% entry to the list of reactions even if the user redefines the reaction tag +% this should probably be done via patching... +\AfterPackage* { mathtools } + { + \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4 + { + \@namedef{MT_tagform_#1:n}##1 + { + % this is the original part: + \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4} + % this is added => this disturbs hyperref: + \__chemmacros_record_for_lor:nnnnn + { #1 } { #3 } { #2 } { ##1 } { #4 } + } + } + } + +\tl_new:N \g__chemmacros_reaction_description_tl + +\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1 + { + \tl_if_blank:nF { #1 } + { \tl_gset:Nn \g__chemmacros_reaction_description_tl { : ~ #1 } } + } + +\NewDocumentCommand \AddRxnDesc { m } + { \chemmacros_add_reaction_description:n { #1 } } + +% define \listofreactions +\tl_new:N \l__chemmacros_reaction_lorname_tl +\tl_new:N \reactionlistname +\tl_new:N \l__chemmacros_reaction_heading_tl + +\cs_if_exist:NTF \chapter + { \tl_set:Nn \l__chemmacros_reaction_heading_tl { \chapter* } } + { \tl_set:Nn \l__chemmacros_reaction_heading_tl { \section* } } + +\tl_set:Nn \l__chemmacros_reaction_lorname_tl { \chemmacros_translate:n {reaction} } +\tl_set:Nn \reactionlistname { \chemmacros_translate:n {list-of-reactions} } + +\cs_new:Npn \__chemmacros_reaction_heading:n #1 + { \l__chemmacros_reaction_heading_tl { #1 } } +\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V } + +\cs_new_protected:Npn \listofreactions + { + \__chemmacros_reaction_heading:V \reactionlistname + \@starttoc { lor } + } + +\cs_new_protected:Npn \l@reaction #1#2 + { \@dottedtocline { 1 } { 1.5em } { 2.3em } { #1 } { #2 } } + +% create new tagform +\newtagform {reaction} {\{} {\}} +\newcounter {chemmacros_save_reaction} +\newcounter {reaction} + +\cs_new_protected:Npn \__chemmacros_begin_reaction: + { + % create individual names for `hyperref': + \bool_if:NT \l__chemmacros_hyperref_bool + { + \cs_set:Npn \theHequation + { R . \theHsection . \arabic {reaction} } + } + % enable labelformat `reaction': + \bool_if:NT \l__chemmacros_varioref_bool + { \cs_set_eq:NN \p@equation \p@reaction } + \setcounter {chemmacros_save_reaction} { \value {equation} } + \setcounter {equation} { \value {reaction} } + \usetagform {reaction} + } + +% switch back to equation tags +\cs_new_protected:Npn \__chemmacros_end_reaction: + { + \setcounter {reaction} { \value {equation} } + \setcounter {equation} { \value {chemmacros_save_reaction} } + } + +\tl_new:N \l__chemmacros_reactions_args_tl + +\cs_new_protected:Npn \__chemmacros_reactions_build_args:n #1 + { \tl_put_right:Nn \l__chemmacros_reactions_args_tl { {## #1} } } + +\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3 + { + \int_compare:nNnT {#3+0} > {0} + { + \tl_clear:N \l__chemmacros_reactions_args_tl + \int_step_function:nnnN {2} {1} {#3+1} \__chemmacros_reactions_build_args:n + } + \chemmacros_reaction_env:nnnV {#1} {#2} {#3} \l__chemmacros_reactions_args_tl + } + +% #1: chem +% #2: math +% #3: args number +% #4: argument list ({#2}{#3}...) +\cs_new_protected:Npn \chemmacros_reaction_env:nnnn #1#2#3#4 + { + \exp_args:Nnx \DeclareDocumentEnvironment {#1} { O{} \prg_replicate:nn {#3+0} {m} } + { + \chemmacros_add_reaction_description:n {##1} + \__chemmacros_begin_reaction: + \chemmacros_reaction_read:nnw {#2} {#4} + } + { \__chemmacros_end_reaction: } + } +\cs_generate_variant:Nn \chemmacros_reaction_env:nnnn {nnnV} + +\cs_new_protected:Npn \chemmacros_reaction_read:nnw #1#2#3 \end + { + \begin{#1}#2 + \chemformula_ch:nn {} {#3} + \end{#1} + \end + } + +\chemmacros_new_environment_macroset:nnn {Reaction} {mO{}m} + { \chemmacros_define_reaction:nnn {#1} {#3} {#2} } + +\NewChemReaction {reaction} {equation} +\NewChemReaction {reaction*} {equation*} +\NewChemReaction {reactions} {align} +\NewChemReaction {reactions*} {align*} + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex new file mode 100644 index 00000000000..1b9ace3108a --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.redox.code.tex @@ -0,0 +1,403 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `redox' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{redox}{2015/09/11 oxidation numbers, redox reactions} + +\chemmacros_load_modules:n {tikz,xfrac} + +\RequirePackage{mathtools,relsize} + +\msg_new:nnn {chemmacros} {redox} + { \token_to_str:N #1 \c_space_tl : ~ #2 ~ \msg_line_context: . } + + +% -------------------------------------------------------------------------- +% oxidation numbers +% \ox{,} +\bool_new:N \l__chemmacros_ox_sign_bool +\bool_new:N \l__chemmacros_ox_integer_bool +\bool_new:N \l__chemmacros_ox_explicit_sign_bool +\bool_new:N \l__chemmacros_ox_format_roman_bool +\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool +\bool_new:N \l__chemmacros_ox_parse_bool +\bool_new:N \l__chemmacros_ox_side_bool +\bool_new:N \l__chemmacros_ox_super_bool +\bool_new:N \l__chemmacros_ox_top_bool +\bool_new:N \l__chemmacros_ox_align_center_bool + +\int_new:N \l__chemmacros_ox_number_int +\fp_new:N \l__chemmacros_ox_number_fp + +\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1 + { + \bool_if:NTF \l__chemmacros_ox_parse_bool + { + \tl_if_in:nnTF {#1} { / } + { \__chemmacros_ox_fraction:w #1 \q_stop } + { + \__chemmacros_ox_sign:n {#1} + \__chemmacros_ox_value:n {#1} + } + } + {#1} + } + +\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop + { + \group_begin: + \bool_set_false:N \l__chemmacros_ox_format_roman_bool + \__chemmacros_ox_sign:n {#1} + \bool_if:NTF \l__chemmacros_ox_side_bool + { \chemmacros_ox_text_frac:nn } + { \chemmacros_ox_super_frac:nn } + { \__chemmacros_ox_value:n {#1} } + {#2} + \group_end: + } + +\cs_new_protected:Npn \__chemmacros_ox_sign:n #1 + { + \bool_if:nT + { + \fp_compare_p:n { #1 > 0 } && + \l__chemmacros_ox_explicit_sign_bool + } + { \c_math_toggle_token + \c_math_toggle_token } + \bool_if:nT + { + \fp_compare_p:n { #1 = 0 } && + \l__chemmacros_ox_explicit_sign_bool + } + { \c_math_toggle_token \pm \c_math_toggle_token } + \fp_compare:nT { #1 < 0 } + { \c_math_toggle_token - \c_math_toggle_token } + } + +\cs_new_protected:Npn \__chemmacros_ox_value:n #1 + { + \fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) } + \__chemmacros_ox_is_integer:n { \l__chemmacros_ox_number_fp } + \bool_if:NTF \l__chemmacros_ox_format_roman_bool + { \__chemmacros_fp_to_Roman:n { \l__chemmacros_ox_number_fp } } + { + \bool_if:NTF \l__chemmacros_ox_integer_bool + { + \c_math_toggle_token + \__chemmacros_fp_to_arabic:n { \l__chemmacros_ox_number_fp } + \c_math_toggle_token + } + { + \c_math_toggle_token + \fp_use:N \l__chemmacros_ox_number_fp + \c_math_toggle_token + } + } + } + +\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1 + { + \fp_compare:nNnTF {#1} = { round((#1) + 1 , 0 ) - 1 } + { \bool_set_true:N \l__chemmacros_ox_integer_bool } + { + \bool_set_false:N \l__chemmacros_ox_integer_bool + \bool_set_false:N \l__chemmacros_ox_format_roman_bool + } + } + +\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1 + { + \group_begin: + \fp_compare:nNnTF {#1} = { 0 } + {0} + { \int_to_Roman:n { \fp_to_int:n {#1} } } + \group_end: + } + +\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1 + { + \group_begin: + \bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool + { + \tl_set:Nx \l__chemmacros_tmpa_tl { \fp_to_decimal:n {#1} } + \tl_replace_once:Nnn \l__chemmacros_tmpa_tl {.} { {,} } + \tl_use:N \l__chemmacros_tmpa_tl + } + { \fp_to_decimal:n {#1} } + \group_end: + } + +\tl_new:N \l__chemmacros_ox_side_connect_tl + +\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2 + { + \tl_if_blank:nT {#1} + { \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation~number~missing} } + \tl_if_blank:nT {#2} + { \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation-atom~missing} } + \hbox_set:Nn \l__chemmacros_tmpa_box + { + \chemmacros_text:n + { \relsize {-3} \__chemmacros_ox_process_number:n {#1} } + } + \hbox_set:Nn \l__chemmacros_tmpb_box { \chemmacros_chemformula:n {#2} } + \chemmacros_math:n + { + \bool_if:NT \l__chemmacros_ox_super_bool + { + \box_use:N \l__chemmacros_tmpb_box + \c_math_superscript_token { \box_use:N \l__chemmacros_tmpa_box } + } + \bool_if:NT \l__chemmacros_ox_side_bool + { + \chemmacros_text:n + { + \box_use:N \l__chemmacros_tmpb_box + \tl_use:N \l__chemmacros_ox_side_connect_tl + ( \__chemmacros_ox_process_number:n {#1} ) + } + } + \bool_if:NT \l__chemmacros_ox_top_bool + { + \bool_if:NF \l__chemmacros_ox_align_center_bool + { + \hbox_set_to_wd:Nnn \l__chemmacros_tmpa_box + { \box_wd:N \l__chemmacros_tmpb_box } + { \rlap { \hbox_unpack:N \l__chemmacros_tmpa_box } \hfil } + } + \overset + { + \bool_if:NTF \l__chemmacros_ox_align_center_bool + { \clap } + { \use:n } + { \box_use:N \l__chemmacros_tmpa_box } + } + { \box_use:N \l__chemmacros_tmpb_box } + } + } + } + +\cs_new_protected:Npn \__chemmacros_ox_pos_top: + { + \bool_set_true:N \l__chemmacros_ox_top_bool + \bool_set_false:N \l__chemmacros_ox_super_bool + \bool_set_false:N \l__chemmacros_ox_side_bool + } + +\cs_new_protected:Npn \__chemmacros_ox_pos_super: + { + \bool_set_false:N \l__chemmacros_ox_top_bool + \bool_set_true:N \l__chemmacros_ox_super_bool + \bool_set_false:N \l__chemmacros_ox_side_bool + } + +\cs_new_protected:Npn \__chemmacros_ox_pos_side: + { + \bool_set_false:N \l__chemmacros_ox_top_bool + \bool_set_false:N \l__chemmacros_ox_super_bool + \bool_set_true:N \l__chemmacros_ox_side_bool + } + +\keys_define:nn {chemmacros/redox} + { + pos .choice: , + pos / top .code:n = \__chemmacros_ox_pos_top: , + pos / super .code:n = \__chemmacros_ox_pos_super: , + pos / side .code:n = \__chemmacros_ox_pos_side: , + pos .initial:n = super , + side-connect .tl_set:N = \l__chemmacros_ox_side_connect_tl , + side-connect .initial:n = \, , + text-frac .code:n = + \cs_set_protected:Npn \chemmacros_ox_text_frac:nn ##1##2 {#1} , + text-frac .initial:n = \chemfrac[text]{#1}{#2} , + super-frac .code:n = + \cs_set_protected:Npn \chemmacros_ox_super_frac:nn ##1##2 {#1} , + super-frac .initial:n = \chemfrac[superscript]{#1}{#2} , + roman .bool_set:N = \l__chemmacros_ox_format_roman_bool , + roman .default:n = true , + roman .initial:n = true , + parse .bool_set:N = \l__chemmacros_ox_parse_bool , + parse .default:n = true , + parse .initial:n = true , + explicit-sign .bool_set:N = \l__chemmacros_ox_explicit_sign_bool , + explicit-sign .default:n = true , + decimal-marker .choice: , + decimal-marker / comma .code:n = + { \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } , + decimal-marker / point .code:n = + { \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } , + decimal-marker .initial:n = point , + align .choice: , + align / center .code:n = + \bool_set_true:N \l__chemmacros_ox_align_center_bool , + align / right .code:n = + \bool_set_false:N \l__chemmacros_ox_align_center_bool , + align .initial:n = center + } + +% \ox[]{,} +% \ox*[]{,} => always number on the top +\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4 + { + \group_begin: + \keys_set:nn {chemmacros/redox} {#2} + \tl_if_blank:nF {#1} { \__chemmacros_ox_pos_top: } + \__chemmacros_ox_write:nn {#3} {#4} + \group_end: + } + +\NewDocumentCommand \ox { sO{}>{\SplitArgument{1}{,}}m } + { + \IfBooleanTF {#1} + { \chemmacros_ox:nnnn {#1} {#2} #3 } + { \chemmacros_ox:nnnn { } {#2} #3 } + } + +% --------------------------------------------------------------------------- +% redox reactions +\tl_new:N \l__chemmacros_redox_begin_tl +\tl_new:N \l__chemmacros_redox_end_tl +\tl_new:N \l__chemmacros_redox_tikz_tl +\tl_new:N \l__chemmacros_redox_shift_tl +\tl_new:N \l__chemmacros_redox_anchor_tl +\tl_new:N \l__chemmacros_redox_side_tl + +\fp_new:N \l__chemmacros_redox_shift_fp + +\dim_new:N \l__chemmacros_redox_sep_dim +\dim_new:N \l__chemmacros_redox_sep_default_dim +\dim_set:Nn \l__chemmacros_redox_sep_default_dim {.2em} +\dim_new:N \l__chemmacros_redox_dist_dim +\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em} + +% place and name nodes: +% \OX{,} +\NewDocumentCommand \OX { >{\SplitArgument{1}{,}}m } + { \chemmacros_redox_partner:nn #1 } + +\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2 + { + \chemmacros_tex_if:nnTF {measuring@} {} + { + \group_begin: + \tikz[baseline=(#1.base)] { \node [inner~sep=0pt] (#1) {#2} ; } + \group_end: + } + { + \tl_if_blank:nT {#1} + { \msg_error:nnnn {chemmacros} {redox} {\OX} {node~name~missing} } + \tl_if_blank:nT {#2} + { \msg_error:nnnn {chemmacros} {redox} {\OX} {atom~missing} } + \tikz[baseline=(#1.base),remember~picture] + { \node [inner~sep=0pt] (#1) {#2} ; } + } + } + +\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2 + { + \tl_set:Nn \l__chemmacros_redox_begin_tl {#1} + \tl_set:Nn \l__chemmacros_redox_end_tl {#2} + } + +\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5 + { + \tl_clear:N \l__chemmacros_redox_begin_tl + \tl_clear:N \l__chemmacros_redox_end_tl + \tl_clear:N \l__chemmacros_redox_tikz_tl + \__chemmacros_redox_coordinates:nn {#1} {#2} + \tl_if_blank:nF {#3} + { \tl_set:Nn \l__chemmacros_redox_tikz_tl {#3} } + \tl_if_blank:nTF {#4} + { + \fp_set:Nn \l__chemmacros_redox_shift_fp {1} + \tl_set:Nn \l__chemmacros_redox_anchor_tl {above} + \tl_set:Nn \l__chemmacros_redox_side_tl {north} + \dim_set_eq:NN + \l__chemmacros_redox_sep_dim + \l__chemmacros_redox_sep_default_dim + } + { + \fp_compare:nNnTF {#4} < {0} + { + \tl_set:Nn \l__chemmacros_redox_anchor_tl {below} + \tl_set:Nn \l__chemmacros_redox_side_tl {south} + \exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim + { - \l__chemmacros_redox_sep_default_dim } + } + { + \tl_set:Nn \l__chemmacros_redox_anchor_tl {above} + \tl_set:Nn \l__chemmacros_redox_side_tl {north} + \dim_set_eq:NN + \l__chemmacros_redox_sep_dim + \l__chemmacros_redox_sep_default_dim + } + \fp_set:Nn \l__chemmacros_redox_shift_fp {#4} + } + \tl_set:Nx \l__chemmacros_redox_shift_tl + { \fp_to_decimal:N \l__chemmacros_redox_shift_fp } + \tikz[remember~picture,overlay] + { + \chemmacros_tikz_draw:x { \exp_not:V \l__chemmacros_redox_tikz_tl } + ($ + (\l__chemmacros_redox_begin_tl . + \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim) + $) + -- + ++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -| + node [pos=.25,\l__chemmacros_redox_anchor_tl] { {#5} } + ($ + (\l__chemmacros_redox_end_tl . + \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim) + $) ; + } + } + +\NewDocumentCommand \redox { >{\SplitArgument{1}{,}}r()ooG{} } + { + \IfNoValueT {#1} + { + \msg_error:nnnn {chemmacros} {redox} {\redox} + {You~need~to~specify~coordinates} + } + \IfNoValueTF {#2} + { \chemmacros_redox:nnnnn #1 { } { } {#4} } + { + \IfNoValueTF {#3} + { \chemmacros_redox:nnnnn #1 {#2} { } {#4} } + { \chemmacros_redox:nnnnn #1 {#2} {#3} {#4} } + } + } + +% redox-keys +\keys_define:nn {chemmacros/redox} + { + dist .dim_set:N = \l__chemmacros_redox_dist_dim , + dist .initial:n = {.6em} , + sep .dim_set:N = \l__chemmacros_redox_sep_default_dim , + sep .initial:n = {.2em} + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex new file mode 100644 index 00000000000..5963e3e2260 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.scheme.code.tex @@ -0,0 +1,213 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `scheme' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{scheme}{2015/06/09 a scheme floating environment} + +\RequirePackage {chemnum} + +\bool_new:N \l__chemmacros_float_def_bool +\tl_new:N \l__chemmacros_float_method_tl +\seq_new:N \l__chemmacros_float_methods_seq +\prop_new:N \l__chemmacros_float_methods_prop +\prop_new:N \l__chemmacros_float_definitions_prop + +% -------------------------------------------------------------------------- +% #1: name +% #2: check +\cs_new_protected:Npn \chemmacros_define_float_method:nnn #1#2#3 + { + \seq_put_right:Nn \l__chemmacros_float_methods_seq {#1} + \prop_put:Nnn \l__chemmacros_float_methods_prop {#1} {#2} + \prop_put:Nnn \l__chemmacros_float_definitions_prop {#1} + { \cs_set_protected:Npn \__chemmacros_define_float:n ##1 {#3} } + } + +% the order in which the methods are defined determines in which order the +% methods will be checked at begin document: +\chemmacros_define_float_method:nnn {KOMA} + { \cs_if_exist_p:N \KOMAClassName } + { + \DeclareNewTOC[ + type = #1 , + types = #1s , + float , + name = \chemmacros_translate:n {#1-name} , + listname = {\exp_not:N \chemmacros_translate:n {#1-list}} + ]{los} + } + +\chemmacros_define_float_method:nnn {memoir} + { \chemmacros_if_class_loaded_p:n {memoir} } + { + \newfloat [chapter] {scheme} {los} {\chemmacros_translate:n {#1-name}} + \cs_set:Npn \thescheme {\thechapter.\@arabic\c@scheme} + \newlistof {listofschemes} {los} {\chemmacros_translate:n {#1-list}} + \newlistentry [chapter] {scheme} {los} {0} + \cftsetindents {scheme} {0em} {2.3em} + \tl_put_right:Nn \@memfront@floats + { \counterwithout {scheme} {chapter} } + \tl_put_right:Nn \@memmain@floats + { \counterwithin {scheme} {chapter} } + \tl_put_right:Nn \@memback@floats + { + \counterwithin {scheme} {chapter} + \setcounter {scheme} {0} + } + \chemmacros_tex_if:nT {artopt} + { \counterwithout {scheme} {chapter} } + } + +\chemmacros_define_float_method:nnn {tocbasic} + { \chemmacros_if_package_loaded_p:n {tocbasic} } + { + \DeclareNewTOC[ + type = #1 , + types = #1s , + float , + name = \chemmacros_translate:n {#1-name} , + listname = {\exp_not:N \chemmacros_translate:n {#1-list}} + ]{los} + } + +\chemmacros_define_float_method:nnn {newfloat} + { \chemmacros_if_package_loaded_p:n {newfloat} } + { + \DeclareFloatingEnvironment[{ + fileext = los , + listname = {\exp_not:N \chemmacros_translate:n {#1-list}} , + name = #2 + }]{#1} + } + +\chemmacros_define_float_method:nnn {float} + { \chemmacros_if_package_loaded_p:n {float} } + { + \newfloat {scheme} {htp} {los} + \floatname {scheme} {\chemmacros_translate:n {#1-name}} + \cs_new_protected:Npn \listofschemes + { \listof {scheme} {\chemmacros_translate:n {#1-list}} } + } + +% -------------------------------------------------------------------------- +% checks if one of the above defined methods is active. The first one found +% will be used. +\cs_new_protected:Npn \chemmacros_check_float_method:n #1 + { + \prop_get:NnNT \l__chemmacros_float_methods_prop {#1} + \l__chemmacros_tmpa_tl + \bool_if:nT + { !\l__chemmacros_float_def_bool && \l__chemmacros_tmpa_tl } + { + \bool_set_true:N \l__chemmacros_float_def_bool + \tl_set:Nn \l__chemmacros_float_method_tl {#1} + } + } + +\cs_new_protected:Npn \chemmacros_check_float_methods: + { + \seq_map_function:NN + \l__chemmacros_float_methods_seq + \chemmacros_check_float_method:n + } + +\AtBeginDocument + { + \chemmacros_check_float_methods: + \chemmacros_define_float:n {scheme} + } + +% -------------------------------------------------------------------------- +% #1: env name +\cs_new_protected:Npn \chemmacros_define_float:n #1 + { + \bool_if:nT + { !\cs_if_exist_p:c {#1} && !\cs_if_exist_p:c {#1} } + { + \bool_if:NTF \l__chemmacros_float_def_bool + { + \prop_get:NVN \l__chemmacros_float_definitions_prop + \l__chemmacros_float_method_tl + \l__chemmacros_tmpa_tl + \tl_use:N \l__chemmacros_tmpa_tl + \__chemmacros_define_float:n {#1} + } + { + \newcounter {scheme} + \cs_set:Npn \thescheme {\@arabic\c@scheme} + \cs_new:Npn \fps@scheme {tbp} + \cs_new:Npn \ftype@scheme {8} + \cs_new:Npn \ext@scheme {los} + \cs_new:Npn \fnum@scheme {\schemename\nobreakspace\thescheme} + \cs_new:Npn \schemename {\chemmacros_translate:n {#1-name}} + \cs_new:Npn \listschemename {\chemmacros_translate:n {#1-list}} + \newenvironment {scheme} + {\@float{scheme}} + {\end@float} + \newenvironment {scheme*} + {\@dblfloat{scheme}} + {\end@dblfloat} + \bool_if:nTF + { + \chemmacros_if_class_loaded_p:n {book} || + \chemmacros_if_class_loaded_p:n {report} + } + { + \cs_new_protected:Npn \listofschemes + { + \chemmacros_tex_if:nTF {@twocolumn} + { \@restonecoltrue\onecolumn } + { \@restonecolfalse } + \chapter* {\listschemename} + \@mkboth + {\MakeUppercase\listschemename} + {\MakeUppercase\listschemename} + \@starttoc {los} + \chemmacros_tex_if:nT {@restonecol} + { \twocolumn } + } + } + { + \cs_new_protected:Npn \listofschemes + { + \section* {\listschemename} + \@mkboth + {\MakeUppercase\listschemename} + {\MakeUppercase\listschemename} + \@starttoc {los} + } + } + \cs_new_eq:NN \l@scheme \l@figure + \chemmacros_if_package_loaded:nT + {floatrow} + { \flrow@restyle {scheme} } + } + } + \cs_set:Npn \schemename {\chemmacros_translate:n {#1-name}} + \cs_set:Npn \listschemename {\chemmacros_translate:n {#1-list}} + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex new file mode 100644 index 00000000000..e5bcb407e10 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex @@ -0,0 +1,469 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `spectroscopy' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{spectroscopy}{2015/06/09 environment for spectroscopic data} + +\chemmacros_load_modules:n {chemformula} +\RequirePackage{siunitx} + +% spectroscopy +\tl_new:N \g__chemmacros_nmr_isotope_tl +\tl_new:N \l__chemmacros_nmr_isotope_default_tl +\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 } +\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl +\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( } +\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) } +\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl +\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { } +\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! } +\tl_new:N \l__chemmacros_nmr_coupling_symbol_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J } +\tl_new:N \g__chemmacros_nmr_element_coupled_tl +\tl_new:N \g__chemmacros_nmr_element_tl +\tl_new:N \l__chemmacros_nmr_element_default_tl +\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H } +\tl_new:N \l__chemmacros_nmr_format_tl +\tl_new:N \l__chemmacros_nmr_delta_tl +\tl_new:N \l__chemmacros_nmr_coupling_unit_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz } +\tl_new:N \l__chemmacros_nmr_unit_tl +\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz } +\tl_new:N \l__chemmacros_nmr_list_setup_tl +\tl_set:Nn \l__chemmacros_nmr_list_setup_tl + { + \topsep\z@skip \partopsep\z@skip + \itemsep\z@ \parsep\z@ \itemindent\z@ + \leftmargin\z@ + } +\tl_new:N \l__chemmacros_nmr_position_tl +\tl_new:N \l__chemmacros_nmr_element_method_connector_tl +\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-} +\tl_new:N \l__chemmacros_nmr_method_tl +\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR} + +\bool_new:N \l__chemmacros_nmr_coupling_nuclei_sub_bool +\bool_new:N \l__chemmacros_nmr_frequency_bool +\bool_new:N \l__chemmacros_nmr_solvent_bool +\bool_new:N \l__chemmacros_nmr_delimiters_bool +\bool_new:N \l__chemmacros_nmr_comma_bool +\bool_new:N \l__chemmacros_nmr_inner_bool +\bool_new:N \l__chemmacros_nmr_position_side_bool +\bool_new:N \l__chemmacros_nmr_parse_bool +\bool_set_true:N \l__chemmacros_nmr_parse_bool +\bool_new:N \l__chemmacros_nmr_list_bool +\bool_new:N \l__chemmacros_nmr_use_equal_bool +\bool_new:N \l__chemmacros_nmr_custom_command_active_bool +\bool_new:N \l__chemmacros_nmr_custom_command_used_bool + +\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2 + { + \tl_gset:Nn \g__chemmacros_nmr_isotope_tl {#1} + \tl_if_in:nnTF {#2} {[} % ] + { \__chemmacros_nmr_element:w #2 \q_stop } + { + \tl_gset:No \g__chemmacros_nmr_element_tl {#2} + \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl + } + } +\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn { VV } + +\cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop + { + \tl_gset:Nn \g__chemmacros_nmr_isotope_tl {#1} + \tl_if_in:nnTF {#2} {[} % ] + { \__chemmacros_nmr_element:w #2 \q_stop } + { + \tl_gset:No \g__chemmacros_nmr_element_tl {#2} + \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl + } + } + +\cs_new_protected:Npn \__chemmacros_nmr_element:w #1[#2] \q_stop + { + \tl_gset:Nn \g__chemmacros_nmr_element_tl {#1} + \tl_gset:Nn \g__chemmacros_nmr_element_coupled_tl {#2} + } + +\cs_new_protected:Npn \__chemmacros_nmr_default_nucleus:w #1,#2 \q_stop + { + \tl_set:Nn \l__chemmacros_nmr_isotope_default_tl {#1} + \tl_set:Nn \l__chemmacros_nmr_element_default_tl {#2} + } + +\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2 + { + \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl + { + \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ } + \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} } + } + \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl {#2} + \chemmacros_chemformula:n { ^{#1} } + \bool_if:NTF \l__chemmacros_nmr_parse_bool + { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl } + { \chemmacros_chemformula:V \g__chemmacros_nmr_element_coupled_tl } + \tl_use:N \l__chemmacros_nmr_element_method_connector_tl + \tl_use:N \l__chemmacros_nmr_method_tl + } +\cs_generate_variant:Nn \__chemmacros_nmr_base:nn { VV } + +\cs_new_protected:Npn \__chemmacros_nmr_frequency:n #1 + { + \tl_if_in:nnTF {#1} {,} + { \__chemmacros_nmr_frequency_aux_i:w #1 \q_stop } + { \__chemmacros_nmr_frequency_aux_ii:n {#1} } + } + +\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop + { \SI {#1} {#2} } + +\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_ii:n #1 + { \SI {#1} { \tl_use:N \l__chemmacros_nmr_unit_tl } } + +\cs_new_eq:NN \__chemmacros_nmr_number:n \use:n +\cs_new_eq:NN \__chemmacros_nmr_position:n \use:n + +\keys_define:nn { chemmacros / spectroscopy } + { + unit .tl_set:N = \l__chemmacros_nmr_unit_tl , + unit .default:n = \mega\hertz , + nucleus .code:n = + { \__chemmacros_nmr_default_nucleus:w #1 \q_stop } , + nucleus .default:n = {1,H} , + format .tl_set:N = \l__chemmacros_nmr_format_tl , + method .tl_set:N = \l__chemmacros_nmr_method_tl , + connector .tl_set:N = \l__chemmacros_nmr_element_method_connector_tl , + pos-number .choice: , + pos-number / sub .code:n = + \tl_set:Nn \l__chemmacros_nmr_position_tl {_} + \bool_set_false:N \l__chemmacros_nmr_position_side_bool , + pos-number / super .code:n = + \tl_set:Nn \l__chemmacros_nmr_position_tl {^} + \bool_set_false:N \l__chemmacros_nmr_position_side_bool , + pos-number / side .code:n = + \tl_set:Nn \l__chemmacros_nmr_position_tl {-} + \bool_set_true:N \l__chemmacros_nmr_position_side_bool , + coupling-unit .tl_set:N = \l__chemmacros_nmr_coupling_unit_tl , + coupling-pos .choice: , + coupling-pos / sub .code:n = + \bool_set_true:N \l__chemmacros_nmr_coupling_nuclei_sub_bool , + coupling-pos / side .code:n = + \bool_set_false:N \l__chemmacros_nmr_coupling_nuclei_sub_bool , + coupling-nuclei-pre .tl_set:N = + \l__chemmacros_nmr_coupling_nuclei_pre_tl , + coupling-nuclei-post .tl_set:N = + \l__chemmacros_nmr_coupling_nuclei_post_tl , + coupling-bonds-pre .tl_set:N = + \l__chemmacros_nmr_coupling_bonds_pre_tl , + coupling-bonds-post .tl_set:N = + \l__chemmacros_nmr_coupling_bonds_post_tl , + coupling-symbol .tl_set:N = + \l__chemmacros_nmr_coupling_symbol_tl , + atom-number-cs .code:n = + \cs_set_eq:NN \__chemmacros_nmr_number:n #1 , + coupling-pos-cs .code:n = + \cs_set_eq:NN \__chemmacros_nmr_position:n #1 , + parse .bool_set:N = \l__chemmacros_nmr_parse_bool , + delta .code:n = + \tl_set:Nn \l__chemmacros_nmr_delta_tl {\,#1} , + list .bool_set:N = \l__chemmacros_nmr_list_bool , + list .default:n = true , + list-setup .tl_set:N = \l__chemmacros_nmr_list_setup_tl , + use-equal .bool_set:N = \l__chemmacros_nmr_use_equal_bool , + use-equal .default:n = true + } + +\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2 + { + \cs_if_exist:NTF #1 + { + \RenewDocumentCommand #1 { s } + { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } } + } + { + \NewDocumentCommand #1 { s } + { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } } + } + } + +\chemmacros_new_macroset:nnn {NMR} {mm} { \chemmacros_define_nmr:Nn #1 {#2} } + +\NewDocumentCommand \NMR { sG{}D(){}O{} } + { + \IfBooleanTF {#1} + { \chemmacros_nmr:nnnn {*} {#2} {#3} {#4} } + { \chemmacros_nmr:nnnn { } {#2} {#3} {#4} } + } + +\AtBeginDocument + { + % \NMR{,}(,)[] ALL arguments are optional + % \NMR* same but without ": $\delta$" at end + \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4 + { + \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: } + \group_begin: + \chemmacros_leave_vmode: + \bool_set_false:N \l__chemmacros_nmr_frequency_bool + \bool_set_false:N \l__chemmacros_nmr_solvent_bool + \tl_if_empty:nF {#3} + { \bool_set_true:N \l__chemmacros_nmr_frequency_bool } + \tl_if_empty:nF {#4} + { \bool_set_true:N \l__chemmacros_nmr_solvent_bool } + \bool_if:nT + { + \l__chemmacros_nmr_frequency_bool + || + \l__chemmacros_nmr_solvent_bool + } + { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool } + \bool_if:nT + { + \l__chemmacros_nmr_frequency_bool + && + \l__chemmacros_nmr_solvent_bool + } + { \bool_set_true:N \l__chemmacros_nmr_comma_bool } + \tl_if_empty:nTF {#2} + { + \__chemmacros_nmr_nucleus:VV + \l__chemmacros_nmr_isotope_default_tl + \l__chemmacros_nmr_element_default_tl + } + { \__chemmacros_nmr_nucleus:w #2 \q_stop } + \mode_if_math:TF + { + \text + { + \group_begin: + \tl_use:N \l__chemmacros_nmr_format_tl + \__chemmacros_nmr_base:VV + \g__chemmacros_nmr_isotope_tl + \g__chemmacros_nmr_element_tl + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ~ ( } + \bool_if:NT \l__chemmacros_nmr_frequency_bool + { \__chemmacros_nmr_frequency:n {#3} } + \bool_if:NT \l__chemmacros_nmr_comma_bool + { , ~ } + \bool_if:NT \l__chemmacros_nmr_solvent_bool + { \chemmacros_chemformula:n {#4} } + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ) } + \tl_if_blank:nT {#1} {:~} + \group_end: + } + \tl_if_blank:nT {#1} + { + \delta + \text { \l__chemmacros_nmr_delta_tl } + \bool_if:NT \l__chemmacros_nmr_use_equal_bool {=} + } + } + { + \group_begin: + \tl_use:N \l__chemmacros_nmr_format_tl + \__chemmacros_nmr_base:VV + \g__chemmacros_nmr_isotope_tl + \g__chemmacros_nmr_element_tl + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + {~(} + \bool_if:NT \l__chemmacros_nmr_frequency_bool + { \__chemmacros_nmr_frequency:n {#3} } + \bool_if:NT \l__chemmacros_nmr_comma_bool + {,~} + \bool_if:NT \l__chemmacros_nmr_solvent_bool + { + \bool_if:NTF \l__chemmacros_nmr_parse_bool + { \chemformula_ch:nn { } {#4} } + {#4} + } + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + {)} + \tl_if_blank:nT {#1} {:} + \group_end: + \tl_if_blank:nT {#1} + { + \tl_use:N \c_space_tl + \c_math_toggle_token + \delta + \c_math_toggle_token + \l__chemmacros_nmr_delta_tl + \bool_if:NT \l__chemmacros_nmr_use_equal_bool {~=} + } + } + \group_end: + } + } + +\NewDocumentCommand \chemmacros_data:w { smo } + { + \bool_if:NT \l__chemmacros_nmr_list_bool { \item } + { + \tl_use:N \l__chemmacros_nmr_format_tl #2 + \IfNoValueF {#3} { ~ ( #3 ) } + \IfBooleanT {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } } + } + \IfBooleanF {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } } + } + +\cs_new_protected:Npn \chemmacros_val:n #1 + { + \tl_if_in:nnTF {#1} {--} + { \chemmacros_val_aux:w #1 \q_nil } + { \num {#1} } + } + +\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil + { \numrange {#1} {#2} } + +\NewDocumentEnvironment {experimental} {o} + { + \group_begin: + \IfNoValueF {#1} { \keys_set:nn {chemmacros/spectroscopy} {#1} } + \bool_set_true:N \l__chemmacros_nmr_inner_bool + \cs_set_eq:NN \# \chemmacros_nmr_number:n + \cs_set_eq:NN \pos \chemmacros_nmr_position:n + \cs_set_eq:NN \J \chemmacros_nmr_coupling:w + \cs_set_eq:NN \data \chemmacros_data:w + \cs_set_eq:NN \val \chemmacros_val:n + \bool_if:NT \l__chemmacros_nmr_list_bool + { \list {} { \l__chemmacros_nmr_list_setup_tl } } + } + { + \bool_if:NT \l__chemmacros_nmr_list_bool + { \endlist } + \group_end: + \chemmacros_ignore_spaces: + } + +\cs_new_protected:Npn \chemmacros_nmr_number:n #1 + { + \__chemmacros_nmr_number:n {#1} \, + \chemmacros_chemformula:V \g__chemmacros_nmr_element_tl + } + +\cs_new_protected:Npn \chemmacros_nmr_position:n #1 + { + \chemmacros_chemformula:x + { + \exp_not:V \g__chemmacros_nmr_element_tl + \bool_if:NF \l__chemmacros_nmr_position_side_bool + { + \exp_not:V \l__chemmacros_nmr_position_tl + \exp_not:n { {#1} } + } + } + \bool_if:NT \l__chemmacros_nmr_position_side_bool + { + \tl_use:N \l__chemmacros_nmr_position_tl + \__chemmacros_nmr_position:n {#1} + } + } + +\cs_new_protected:Npn \chemmacros_nmr_coupling:w + { + \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl + \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl + \peek_meaning:NTF ( + { \__chemmacros_nmr_coupling:w } + { \__chemmacros_nmr_coupling_aux_i:w } + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2) + { + \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl + { + \l__chemmacros_nmr_coupling_bonds_pre_tl + #1 + \l__chemmacros_nmr_coupling_bonds_post_tl + } + \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool + { + \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl + { + \c_math_subscript_token + { \chemmacros_chemformula:n {#2} } + } + } + { + \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl + { + \l__chemmacros_nmr_coupling_nuclei_pre_tl + \chemmacros_chemformula:n {#2} + \l__chemmacros_nmr_coupling_nuclei_post_tl + } + } + \__chemmacros_nmr_coupling_aux_i:w + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w + { + \peek_meaning:NTF [ + { \__chemmacros_nmr_coupling_aux_ii:w } + { \__chemmacros_nmr_coupling_aux_iii:n } + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2 + { + \group_begin: + \sisetup + { + list-final-separator={,~}, + list-pair-separator={,~}, + list-units=single + } + \c_math_toggle_token + ^{ \l__chemmacros_nmr_coupling_bonds_tl } + \l__chemmacros_nmr_coupling_symbol_tl + \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist {#2} {#1} + \c_math_toggle_token + \group_end: + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1 + { + \group_begin: + \sisetup + { + list-final-separator={,~}, + list-pair-separator={,~}, + list-units=single + } + \c_math_toggle_token + ^{ \l__chemmacros_nmr_coupling_bonds_tl } + \l__chemmacros_nmr_coupling_symbol_tl + \l__chemmacros_nmr_coupling_nuclei_tl + = \exp_args:Nno \SIlist {#1} { \l__chemmacros_nmr_coupling_unit_tl } + \c_math_toggle_token + \group_end: + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex new file mode 100644 index 00000000000..6482a78229c --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.symbols.code.tex @@ -0,0 +1,89 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `symbols' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{symbols}{2015/06/09 symbols} + +\RequirePackage{amstext} + +% --------------------------------------------------------------------------- +% transition state symbol +\cs_new_protected:Npn \__chemmacros_transition_state: + { + \text + { + \skip_horizontal:n { .1ex } + \hbox_overlap_right:n + { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } } + \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } } + \rule [ .85ex ] { 1.3ex } { .05ex } + \skip_horizontal:n { .1ex } + } + } + +\cs_new_protected:Npn \chemmacros_transition_state: + { + \ensuremath + { + \mathchoice + { \displaystyle } + { \textstyle } + { \scriptstyle } + { \scriptscriptstyle } + \__chemmacros_transition_state: + } + } + +% \DeclareDocumentCommand? +\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state: + +% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright +% the `chemstyle' provides it with \providecommand so it doesn't matter which +% package defines it first +\ProvideDocumentCommand \standardstate {} + { { \ensuremath { \chemmacros_standardstate: } } } + +\cs_new_protected:Npn \chemmacros_standardstate: + { \mathpalette \chemmacros_standardstate_aux: \circ } + +\cs_new_protected:Npn \chemmacros_standardstate_aux: #1#2 + { + \ooalign + { + \tex_hfil:D + \c_math_toggle_token #1- \c_math_toggle_token + \tex_hfil:D + \tex_cr:D + \tex_hfil:D + \c_math_toggle_token #1#2 \c_math_toggle_token + \tex_hfil:D + \tex_cr:D + } + } + +\cs_new_protected:Npn \changestate { \ensuremath { \mathop{} \! \chemDelta } } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex new file mode 100644 index 00000000000..edde631c1ca --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.thermodynamics.code.tex @@ -0,0 +1,143 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `thermodynamics' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{thermodynamics}{2015/06/09 thermodynamics} + +\RequirePackage {siunitx} + +\tl_new:N \l__chemmacros_state_pre_tl +\tl_new:N \l__chemmacros_state_post_tl +\tl_new:N \l__chemmacros_state_sp_left_tl +\tl_new:N \l__chemmacros_state_sb_left_tl +\tl_new:N \l__chemmacros_state_sp_right_tl +\tl_new:N \l__chemmacros_state_sb_right_tl +\tl_new:N \l__chemmacros_state_sb_pos_tl +\tl_new:N \l__chemmacros_state_symbol_tl +\tl_new:N \l__chemmacros_state_unit_tl + +\tl_set:Nn \l__chemmacros_state_pre_tl { \changestate } +\tl_set:Nn \l__chemmacros_state_sp_right_tl { \standardstate } +\tl_set:Nn \l__chemmacros_state_sb_pos_tl {left} + +\keys_define:nn {chemmacros/thermodynamics} + { + pre .tl_set:N = \l__chemmacros_state_pre_tl , + post .tl_set:N = \l__chemmacros_state_post_tl , + superscript-left .tl_set:N = \l__chemmacros_state_sp_left_tl , + superscript-right .tl_set:N = \l__chemmacros_state_sp_right_tl , + superscript .meta:n = { superscript-right = #1 } , + subscript-left .tl_set:N = \l__chemmacros_state_sb_left_tl , + subscript-right .tl_set:N = \l__chemmacros_state_sb_right_tl , + subscript .meta:n = { subscript-left = #1 } , + unit .tl_set:N = \l__chemmacros_state_unit_tl , + unit .groups:n = {variables} + } + +\cs_new_protected:Npn \chemmacros_state:nn #1#2 + { + % pre (\Delta) + % post + % superscript-left + % superscript-right (\standardstate) + % subscript-left + % subscript-right + \group_begin: + \keys_set:nn {chemmacros/thermodynamics} {#1} + \ensuremath + { + \chemmacros_text:V \l__chemmacros_state_pre_tl + \c_math_superscript_token + { \chemmacros_text:V \l__chemmacros_state_sp_left_tl } + \c_math_subscript_token + { \chemmacros_text:V \l__chemmacros_state_sb_left_tl } + #2 + \c_math_superscript_token + { \chemmacros_text:V \l__chemmacros_state_sp_right_tl } + \c_math_subscript_token + { \chemmacros_text:V \l__chemmacros_state_sb_right_tl } + \chemmacros_text:V \l__chemmacros_state_post_tl + } + \group_end: + } +\cs_generate_variant:Nn \chemmacros_state:nn { nV } + +\DeclareDocumentCommand \state { O{}m } + { \chemmacros_state:nn {#1} {#2} } + +\cs_new_protected:Npn \chemmacros_declare_state:Nn #1#2 + { + \keys_define:xn {chemmacros/thermodynamics/\chemmacros_remove_backslash:N #1} + { + pre .meta:nn = {chemmacros/thermodynamics} { pre = ##1 } , + post .meta:nn = {chemmacros/thermodynamics} { post = ##1 } , + superscript-left .meta:nn = {chemmacros/thermodynamics} { superscript-left = ##1 } , + superscript-right .meta:nn = {chemmacros/thermodynamics} { superscript-right = ##1 } , + superscript .meta:n = { superscript-right = ##1 } , + subscript-left .meta:nn = {chemmacros/thermodynamics} { subscript-left = ##1 } , + subscript-right .meta:nn = {chemmacros/thermodynamics} { subscript-right = ##1 } , + subscript .meta:n = { subscript-left = ##1 } , + subscript-pos .choices:nn = + { left , right } + { \tl_set_eq:NN \l__chemmacros_state_sb_pos_tl \l_keys_choice_tl } , + symbol .tl_set:N = \l__chemmacros_state_symbol_tl , + unit .tl_set:N = \l__chemmacros_state_unit_tl + } + \DeclareDocumentCommand #1 { sO{}D(){}m } + { + \group_begin: + \keys_set:xn {chemmacros/thermodynamics/\chemmacros_remove_backslash:N #1} {#2} + \tl_if_blank:nF {##3} + { + \keys_set:nx {chemmacros/thermodynamics} + { subscript-\l__chemmacros_state_sb_pos_tl = \exp_not:n {##3} } + } + \ensuremath + { + \chemmacros_state:nV {##2} \l__chemmacros_state_symbol_tl + \keys_set_groups:nnn {chemmacros/thermodynamics} {variables} {##2} + \IfBooleanF {##1} { = \SI {##4} { \l__chemmacros_state_unit_tl } } + } + \group_end: + } + } + +\chemmacros_new_macroset:nnn {State} {mm} { \chemmacros_declare_state:Nn #1 {#2} } + +% -------------------------------------------------------------------------- +% predefined: +\NewChemState \enthalpy { symbol = H , unit = \kilo\joule\per\mole } +\NewChemState \entropy { symbol = S , unit = \joule\per\kelvin\per\mole , pre = } +\NewChemState \gibbs { symbol = G , unit = \kilo\joule\per\mole } + +\ChemCompatibilityTo{5.2} + \DeclareChemDeprecated \State \state + \DeclareChemDeprecated \Enthalpy \enthalpy + \DeclareChemDeprecated \Entropy \entropy + \DeclareChemDeprecated \Gibbs \gibbs +\EndChemCompatibility + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex new file mode 100644 index 00000000000..9524d14d734 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.tikz.code.tex @@ -0,0 +1,143 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `tikz' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule*{tikz}{2015/07/24 upright greek symbols} + +\RequirePackage{tikz} +\usetikzlibrary{calc}%,arrows} + +\ExplSyntaxOn + +\tl_const:Nx \c_chemmacros_other_colon_tl { \token_to_str:N : } + +% -------------------------------------------------------------------------- +% TikZ drawings - helper macros +\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2 + { \tikzpicture[{#1}] #2 \endtikzpicture } +\cs_new_protected:Npn \chemmacros_tikz:nn #1#2 { \tikz[{#1}] {#2} } +\cs_new_protected:Npn \chemmacros_tikz_draw:n #1 { \draw[{#1}] } +\cs_new_protected:Npn \chemmacros_tikz_node:n #1 { \node[{#1}] } +\cs_new_protected:Npn \chemmacros_tikz_shade:n #1 { \shade[{#1}] } +\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1 { \shadedraw[{#1}] } +\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 { node[{#1}] } + +\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { xn } +\cs_generate_variant:Nn \chemmacros_tikz_draw:n { x } +\cs_generate_variant:Nn \chemmacros_tikz_node:n { x } +\cs_generate_variant:Nn \chemmacros_tikz_shade:n { x } +\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { x } +\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { x } + +% -------------------------------------------------------------------------- +% arrow tips for electron movement +\dim_new:N \l__chemmacros_el_length_dim + +% full tip for pairs +\pgfarrowsdeclare { el } { el } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } + \pgfarrowsrightextend { .5\pgflinewidth } + } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfsetdash {} { 0pt } + \pgfsetroundjoin + \pgfsetroundcap + \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { .3\l__chemmacros_el_length_dim } + } + \pgfpathlineto + { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { -.3\l__chemmacros_el_length_dim } + } + \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } + \pgfusepathqfillstroke + } + +% half tip on the left +\pgfarrowsdeclare { left~el } { left~el } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } + \pgfarrowsrightextend { .5\pgflinewidth } + } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfsetdash {} { 0pt } + \pgfsetroundjoin + \pgfsetroundcap + \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { .3\l__chemmacros_el_length_dim } + } + \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } + \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } + \pgfusepathqfillstroke + } + +% half tip in the right +\pgfarrowsdeclare { right~el } { right~el } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } + \pgfarrowsrightextend { .5\pgflinewidth } + } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfsetdash {} { 0pt } + \pgfsetroundjoin + \pgfsetroundcap + \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { -.3\l__chemmacros_el_length_dim } + } + \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } + \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } + \pgfusepathqfillstroke + } +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex new file mode 100644 index 00000000000..b6bbe6776ef --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.units.code.tex @@ -0,0 +1,52 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `units' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{units}{2015/07/22 chemical units} + +\RequirePackage{siunitx} + +% -------------------------------------------------------------------------- +\DeclareSIUnit {\atm } {atm} +\DeclareSIUnit {\atmosphere} {atm} +\DeclareSIUnit {\calory } {cal} +\DeclareSIUnit {\cal } {cal} +\DeclareSIUnit {\moLar } {\mole\per\liter} +\DeclareSIUnit {\MolMass } {\gram\per\mole} +\DeclareSIUnit {\normal } {\textsc{n}} +\DeclareSIUnit {\torr } {torr} + +\AtBeginDocument + { + \chemmacros_if_package_loaded:nF {chemstyle} + { + \DeclareSIUnit {\cmc } {\cubic\centi\metre} + \DeclareSIUnit {\molar} {\mole\per\cubic\deci\metre} + \DeclareSIUnit {\Molar} {\textsc{m}} + } + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex new file mode 100644 index 00000000000..3308b4c5d37 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.xfrac.code.tex @@ -0,0 +1,137 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `xfrac' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{xfrac}{2015/07/22 use xfrac package with chemmacros} + +\RequirePackage{xfrac} + +% -------------------------------------------------------------------------- + +% #1: type +% #2: numerator +% #3: denominator +\cs_new_protected:Npn \chemmacros_frac:nnn #1#2#3 + { + \IfInstanceExistTF {xfrac} {chemmacros-frac-\f@family-#1} + { \sfrac [chemmacros-frac-\f@family-#1] {#2} {#3} } + { \sfrac [chemmacros-frac-default-#1]{#2} {#3} } + } + +\NewDocumentCommand \chemfrac {O{text}mm} + { \chemmacros_frac:nnn {#1} {#2} {#3} } + +% -------------------------------------------------------------------------- + +% default: +\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text} + { + numerator-top-sep = -.1ex , + slash-left-kern = -.2em , + slash-right-kern = -.2em , + slash-symbol-font = cmr + } + +\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text} + { + numerator-top-sep = 0ex , + slash-left-kern = -.2em , + slash-right-kern = -.2em , + slash-symbol-font = cmr + } + +% computer modern (same as default): +\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text} + { + numerator-top-sep = -.1ex , + slash-left-kern = -.2em , + slash-right-kern = -.2em , + slash-symbol-font = cmr + } + +\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text} + { + numerator-top-sep = 0ex , + slash-left-kern = -.2em , + slash-right-kern = -.2em , + slash-symbol-font = cmr + } + +% Linux Libertine T lining: +\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-text} {text} + { + numerator-top-sep = 0ex , + slash-left-kern = 0em , + slash-right-kern = .05em , + slash-symbol-font = LinuxLibertineT-TLF + } + +\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-superscript} {text} + { + scale-factor = 1.2 , + denominator-bot-sep = -.1ex , + numerator-top-sep = -.1ex , + slash-left-kern = .1em , + slash-right-kern = .1em , + slash-symbol-font = LinuxLibertineT-TLF + } + +% Linux Libertine T oldstyle: +\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-text} {text} + { + denominator-bot-sep = .1ex , + numerator-top-sep = -.2ex , + slash-left-kern = 0em , + slash-right-kern = 0em , + slash-symbol-font = LinuxLibertineT-TOsF + } + +\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-superscript} {text} + { + scale-factor = 1.2 , + denominator-bot-sep = -.1ex , + numerator-top-sep = -.2ex , + slash-left-kern = 0em , + slash-right-kern = .1em , + slash-symbol-font = LinuxLibertineT-TOsF + } + +% lmodern: +\DeclareInstance {xfrac} {chemmacros-frac-lmr-superscript} {text} + { + slash-left-kern = -.2em , + slash-right-kern = -.2em , + slash-symbol-font = lmr + } + +\DeclareInstance {xfrac} {chemmacros-frac-lmr-text} {text} + { + slash-left-kern = -.2em , + slash-right-kern = -.2em , + slash-symbol-font = lmr + } + +% -------------------------------------------------------------------------- diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty index d6d1a07b195..27fcc7a93cd 100644 --- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty @@ -1,7 +1,7 @@ % -------------------------------------------------------------------------- % the CHEMMACROS package % -% loads of little helpers for chemists +% comprehensive support for typesetting chemistry documents % % -------------------------------------------------------------------------- % Clemens Niederberger @@ -26,4089 +26,162 @@ % % The Current Maintainer of this work is Clemens Niederberger. % -------------------------------------------------------------------------- -\RequirePackage{ expl3 , xparse , l3keys2e } -\def\chemmacros@version{4.7} -\def\chemmacros@date{2015/02/08} - -\ProvidesExplPackage - {chemmacros} - {\chemmacros@date} - {\chemmacros@version} - {loads of little helpers for chemists (CN)} - -% -------------------------------------------------------------------------- -% check expl3 version: -\@ifpackagelater { expl3 } { 2013/12/14 } - { } - { - \PackageError { chemmacros } { Support~package~expl3~too~old } - { - You~need~to~update~your~installation~of~the~bundles~'l3kernel'~and~ - 'l3packages'.\MessageBreak - Loading~chemmacros~will~abort! - } - \tex_endinput:D - } - -% -------------------------------------------------------------------------- -% variants of kernel commands: -\cs_generate_variant:Nn \prop_if_in:NnTF { NV , Nx } -\cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx } -\cs_generate_variant:Nn \prop_get:NnNTF { NV } -\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV } -\cs_generate_variant:Nn \tl_if_eq:nnTF { V } -\cs_generate_variant:Nn \tl_const:cn { cV } -\cs_generate_variant:Nn \tl_to_lowercase:n { f } - -% -------------------------------------------------------------------------- -% load required packages -% the technical ones: -\RequirePackage { environ , scrlfile , etoolbox , translations } -% related to other topics like mathematics or graphics: -\RequirePackage { xfrac , siunitx , tikz, mathtools , bm } -% other packages of this bundle -- ghsystem is not loaded here but at the end -% of the preamble depending on a package option: -\RequirePackage { chemformula , chemgreek } -% TikZ libraries (the don't like expl3 syntax): -\ExplSyntaxOff -\usetikzlibrary{calc,arrows} -\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 } - { - bpchem .code:n = \chemmacros_option_deprecated:n { bpchem } , - circletype .choice: , - circletype / math .code:n = - { \bool_set_false:N \l__chemmacros_circled_chem_bool } , - circletype / chem .code:n = - { \bool_set_true:N \l__chemmacros_circled_chem_bool } , - circletype .default:n = chem , - circled .choice: , - circled / none .code:n = - { - \bool_set_false:N \l__chemmacros_circled_bool - \bool_set_false:N \l__chemmacros_circled_formal_bool - } , - circled / formal .code:n = - { - \bool_set_true:N \l__chemmacros_circled_bool - \bool_set_true:N \l__chemmacros_circled_formal_bool - } , - circled / all .code:n = - { - \bool_set_true:N \l__chemmacros_circled_bool - \bool_set_false:N \l__chemmacros_circled_formal_bool - } , - circled .default:n = all , - detect-bold .code:n = \chemmacros_option_deprecated:n { detect-bold } , - EZ .code:n = \chemmacros_option_deprecated:n { EZ } , - german .code:n = - \tl_set:Nn \l__chemmacros_current_language_tl { german } , - ngerman .code:n = - \tl_set:Nn \l__chemmacros_current_language_tl { ngerman } , - ghsystem .bool_set:N = \l__chemmacros_ghsystem_bool , - ghsystem .default:n = true , - iupac .choice: , - iupac / restricted .code:n = - \bool_set_true:N \l__chemmacros_iupac_restricted_bool - \bool_set_false:N \l__chemmacros_iupac_strict_bool , - iupac / auto .code:n = - \bool_set_false:N \l__chemmacros_iupac_restricted_bool - \bool_set_false:N \l__chemmacros_iupac_strict_bool , - iupac / strict .code:n = - \bool_set_false:N \l__chemmacros_iupac_restricted_bool - \bool_set_true:N \l__chemmacros_iupac_strict_bool , - language .code:n = - \tl_if_eq:nnTF { #1 } { auto } - { \bool_set_true:N \l__chemmacros_language_auto_bool } - { - \bool_set_false:N \l__chemmacros_language_auto_bool - \tl_set:Nn \l__chemmacros_current_language_tl { #1 } - } , - method .choice: , - method / chemformula .code:n = - \chemmacros_option_deprecated:n { method } , - method / mhchem .code:n = - \chemmacros_option_deprecated:n { method } , - Nu .choice: , - Nu / mathspec .code:n = - \bool_set_true:N \l__chemmacros_Nu_mathspec_bool , - Nu / chemmacros .code:n = - \bool_set_false:N \l__chemmacros_Nu_mathspec_bool , - strict .code:n = - \chemmacros_option_deprecated:n { strict } , - synchronize .choice: , - synchronize / true .code:n = - \cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: , - synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} , - synchronize .default:n = true , - greek .choice: , - greek / upgreek .code:n = - \chemgreek_activate_mapping:n { upgreek } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / textgreek .code:n = - \chemgreek_activate_mapping:n { textgreek } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / kpfonts .code:n = - \chemgreek_activate_mapping:n { kpfonts } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / newtx .code:n = - \chemgreek_activate_mapping:n { newtx } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / mathdesign .code:n = - \chemgreek_activate_mapping:n { mathdesign } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / fourier .code:n = - \chemgreek_activate_mapping:n { fourier } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / textalpha .code:n = - \chemgreek_activate_mapping:n { textalpha } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / math .code:n = - \chemgreek_activate_mapping:n { default } - \bool_set_true:N \l__chemmacros_option_greek_set_bool , - greek / auto .code:n = - \bool_set_false:N \l__chemmacros_option_greek_set_bool , - greek .default:n = auto , - upgreek .code:n = \chemmacros_option_deprecated:n { upgreek } , - version .code:n = \chemmacros_option_deprecated:n { version } , - cmversion .code:n = \chemmacros_option_deprecated:n { cmversion } , - cmversion .choice: , - xspace .bool_set:N = \l__chemmacros_xspace_bool , - xspace .default:n = true - } - - - -\ProcessKeysOptions { chemmacros / option } - -% -------------------------------------------------------------------------- -% set up a few things: -% - is `ghsystem' requested? -% - do we need `xspace'? -% - what about the greek letters? - -\seq_new:N \l__chemmacros_greek_packages_seq -\prop_new:N \l__chemmacros_greek_mapping_prop - -\cs_new_protected:Npn \chemmacros_add_greek_package_mapping:nn #1#2 - { - \seq_put_right:Nn \l__chemmacros_greek_packages_seq {#1} - \prop_put:Nnn \l__chemmacros_greek_mapping_prop {#1} {#2} - } - -\cs_generate_variant:Nn \chemgreek_activate_mapping:n { V } - -\cs_new_protected:Npn \__chemmacros_select_greek_mapping:n #1 - { - \bool_if:NF \l__chemmacros_option_greek_set_bool - { - \@ifpackageloaded { #1 } - { - \prop_get:NnN - \l__chemmacros_greek_mapping_prop - { #1 } - \l__chemmacros_tmpa_tl - \chemgreek_activate_mapping:V \l__chemmacros_tmpa_tl - \bool_set_true:N \l__chemmacros_option_greek_set_bool - \seq_map_break: - } - { } - } - } - -\chemmacros_add_greek_package_mapping:nn {upgreek} {upgreek} -\chemmacros_add_greek_package_mapping:nn {textgreek} {textgreek} -\chemmacros_add_greek_package_mapping:nn {mathdesign} {mathdesign} -\chemmacros_add_greek_package_mapping:nn {kpfonts} {kpfonts} -\chemmacros_add_greek_package_mapping:nn {newtxmath} {newtx} -\chemmacros_add_greek_package_mapping:nn {fourier} {fourier} -\chemmacros_add_greek_package_mapping:nn {textalpha} {textalpha} - -\AtEndPreamble - { - \bool_if:NT \l__chemmacros_ghsystem_bool - { \RequirePackage { ghsystem } } - \bool_if:NT \l__chemmacros_xspace_bool - { \RequirePackage { xspace } } - \seq_map_function:NN - \l__chemmacros_greek_packages_seq - \__chemmacros_select_greek_mapping:n - } - -\cs_new_protected:Npn \chemmacros_xspace: - { \bool_if:NT \l__chemmacros_xspace_bool { \xspace } } - -% -------------------------------------------------------------------------- -% TikZ drawings - helper macros -\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2 - { \tikzpicture[#1] #2 \endtikzpicture } -\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { fn,xn } - -\cs_new_protected:Npn \chemmacros_tikz_draw:n #1 - { \draw[#1] } -\cs_generate_variant:Nn \chemmacros_tikz_draw:n { f,x } - -\cs_new_protected:Npn \chemmacros_tikz_node:n #1 - { \node[#1] } -\cs_generate_variant:Nn \chemmacros_tikz_node:n { f,x } - -\cs_new_protected:Npn \chemmacros_tikz_shade:n #1 - { \shade[#1] } -\cs_generate_variant:Nn \chemmacros_tikz_shade:n { f,x } - -\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1 - { \shadedraw[#1] } -\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { f,x } - -\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 - { node[#1] } -\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { f,x } - -% -------------------------------------------------------------------------- -% a few general functions: -\cs_new_eq:NN \chemmacros_leave_vmode: \chemformula_leave_vmode: -\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D -\cs_new_eq:NN \chemmacros_nobreak: \chemformula_nobreak: -\cs_new_eq:NN \chemmacros_allow_break: \chemformula_allow_break: -\cs_new_eq:NN \chemmacros_skip_nobreak:N \chemformula_skip_nobreak:N -\cs_new:Npn \chemmacros_remove_backslash:N #1 - { \exp_after:wN \use_none:n \token_to_str:N #1 } - -\prg_new_protected_conditional:Npnn \chemmacros_if_is_cs:n #1 { T,F,TF } - { - \tl_set:Nx \l__chemmacros_tmpa_tl { \token_if_cs:NTF #1 { } { x } } - \tl_if_blank:VTF \l__chemmacros_tmpa_tl - { \prg_return_true: } - { \prg_return_false: } - } - -% detection and handling of bold face: -\prg_new_protected_conditional:Npnn \chemmacros_if_bold: { T,F,TF } - { - \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series - { \prg_return_true: } - { \prg_return_false: } - } - -\seq_new:N \l__chemmacros_if_bf_seq - -\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , } - { - b , bc , bm , bx , bux , - eb , ebc , ebx , mb , - sb , sbc , sbx , - ub , ubc , ubx - } - -\cs_new_protected:Npn \chemmacros_bm:n #1 - { - \bool_if:NTF \l__chemmacros_detect_bold_bool - { \bm { #1 } } - { #1 } - } - -\cs_new_protected:Npn \chemmacros_bf:n #1 - { - \bool_if:NTF \l__chemmacros_detect_bold_bool - { { \normalfont \bfseries #1 } } - { { \normalfont #1 } } - } - -\cs_new_protected:Npn \chemmacros_detect_bold:n #1 - { - \chemmacros_if_bold:TF - { - \mode_if_math:TF - { \chemmacros_bm:n { #1 } } - { \chemmacros_bf:n { #1 } } - } - { #1 } - } - -% --------------------------------------------------------------------------- -% transition state symbol -\cs_new_protected:Npn \__chemmacros_transition_state: - { - \text - { - \skip_horizontal:n { .1ex } - \hbox_overlap_right:n - { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } } - \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } } - \rule [ .85ex ] { 1.3ex } { .05ex } - \skip_horizontal:n { .1ex } - } - } - -\cs_new_protected:Npn \chemmacros_transition_state: - { - \ensuremath - { - \mathchoice - { \displaystyle } - { \textstyle } - { \scriptstyle } - { \scriptscriptstyle } - \__chemmacros_transition_state: - } - } - -% \DeclareDocumentCommand? -\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state: - -% -------------------------------------------------------------------------- -% let's make use of `chemformula' inside some of `chemmacros' commands: -\cs_new_protected:Nn \chemmacros_atom:n - { - \mode_if_math:TF - { \text { \chemmacros_inner_font: #1 } } - { \group_begin: \chemmacros_inner_font: #1 \group_end: } - } -\cs_generate_variant:Nn \chemmacros_atom:n { V } - -\cs_new_protected:Npn \chemmacros_text:n #1 - { \mode_if_math:TF { \text { #1 } } { #1 } } - -\tl_new:N \l__chemmacros_chemformula_tl - -\cs_new_protected:Npn \chemmacros_chemformula:n #1 - { - \group_begin: - \cs_set_eq:NN \chemformula_font_inner: \chemmacros_inner_font: - \chemformula_chcpd:nn {} { #1 } - \group_end: - } -\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V } - -% -------------------------------------------------------------------------- -% particles, charges -\NewDocumentCommand \NewChemParticle { mm } - { - \cs_if_free:NTF #1 - { \chemmacros_define_particle:Nn #1 { #2 } } - { \msg_error:nnn { chemmacros } { new-particle } { #1 } } - } - -\NewDocumentCommand \RenewChemParticle { mm } - { - \cs_if_free:NTF #1 - { \msg_error:nnn { chemmacros } { renew-particle } { #1 } } - { \chemmacros_define_particle:Nn #1 { #2 } } - } - -\NewDocumentCommand \DeclareChemParticle { mm } - { \chemmacros_define_particle:Nn #1 { #2 } } - -\cs_new_protected:Nn \chemmacros_define_particle:Nn - { - \cs_set_protected:Npn #1 - { - \chemformula_chcpd:nn {} { #2 } - \chemmacros_xspace: - } - } - -\NewChemParticle \el { e- } -\NewChemParticle \prt { p+ } -\NewChemParticle \ntr { n^0 } - -% -------------------------------------------------------------------------- -% charges -% circled charge signs: they are defined in the `chemformula' module: -% use directly: - -\cs_new_protected:Npn \fplus { { \chemformula_fplus: } } -\cs_new_protected:Npn \fminus { { \chemformula_fminus: } } - -% change output depending on circled-option -\cs_new_eq:NN \chemmacros_plus: \chemformula_plus: -\cs_new_eq:NN \chemmacros_minus: \chemformula_minus: - -\cs_new_protected:Npn \chemmacros_formal_plus: - { - \group_begin: - \bool_set_true:N \l__chemformula_formal_charges_bool - \chemformula_plus: - \group_end: - } - -\cs_new_protected:Npn \chemmacros_formal_minus: - { - \group_begin: - \bool_set_true:N \l__chemformula_formal_charges_bool - \chemformula_minus: - \group_end: - } - -\cs_new_protected:Npn \chemmacros_charge:n #1 - { - \chemformula_superscript:n - { \chemmacros_detect_bold:n { #1 } } - } - -\keys_define:nn { chemmacros / charges } - { append .code:n = \chemmacros_option_deprecated:n { append } } - -\NewDocumentCommand \mch { o } - { - \IfNoValueTF { #1 } - { \chemmacros_charge:n { \chemmacros_minus: } } - { \chemmacros_charge:n { #1 \chemmacros_minus: } } - } - -\NewDocumentCommand \pch { o } - { - \IfNoValueTF { #1 } - { \chemmacros_charge:n { \chemmacros_plus: } } - { \chemmacros_charge:n { #1 \chemmacros_plus: } } - } - -\NewDocumentCommand \fmch { o } - { - \IfNoValueTF { #1 } - { \chemmacros_charge:n { \chemmacros_formal_minus: } } - { \chemmacros_charge:n { #1 \chemmacros_formal_minus: } } - } - -\NewDocumentCommand \fpch { o } - { - \IfNoValueTF { #1 } - { \chemmacros_charge:n { \chemmacros_formal_plus: } } - { \chemmacros_charge:n { #1 \chemmacros_formal_plus: } } - } - -\tl_new:N \l__chemmacros_partial_charge_format_tl -\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny } - -\cs_new_protected:Npn \delm - { - \mbox { - \l__chemmacros_partial_charge_format_tl - \c_math_toggle_token \delta \chemmacros_minus: \c_math_toggle_token - } - \chemmacros_xspace: - } -\cs_new_protected:Npn \delp - { - \mbox { - \l__chemmacros_partial_charge_format_tl - \c_math_toggle_token \delta \chemmacros_plus: \c_math_toggle_token - } - \chemmacros_xspace: - } -\cs_new_protected:Npn \fdelm - { - \mbox { - \l__chemmacros_partial_charge_format_tl - \c_math_toggle_token \delta \chemmacros_formal_minus: \c_math_toggle_token - } - \chemmacros_xspace: - } -\cs_new_protected:Npn \fdelp - { - \mbox { - \l__chemmacros_partial_charge_format_tl - \c_math_toggle_token \delta \chemmacros_formal_plus: \c_math_toggle_token - } - \chemmacros_xspace: - } - -\cs_new_protected:Npn \scrm - { \ensuremath { \scriptstyle \chemmacros_minus: } } -\cs_new_protected:Npn \scrp - { \ensuremath { \scriptstyle \chemmacros_plus: } } -\cs_new_protected:Npn \fscrm - { \ensuremath { \scriptstyle \chemmacros_formal_minus: } } -\cs_new_protected:Npn \fscrp - { \ensuremath { \scriptstyle \chemmacros_formal_plus: } } -\cs_new_protected:Npn \fsscrm - { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } } -\cs_new_protected:Npn \fsscrp - { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } } - -\keys_define:nn { chemmacros / charges } - { - partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl - } - -% -------------------------------------------------------------------------- -% ions, molecules -% proton, hydroxide, hydronium/oxonium, water, nucleophile, electrophile -\NewChemParticle \Hpl { H+ } -\NewChemParticle \Hyd { OH- } -\NewChemParticle \HtO { H3O+ } -\NewChemParticle \El { E+ } -\NewChemParticle \water { H2O } - -\NewDocumentCommand \chemmacros_Nu:w { o } - { - \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } } - \bool_if:NTF \l__chemmacros_particle_elpair_bool - { \chemmacros_elpair:n { Nu } \mch } - { \chemmacros_chemformula:n { Nu- } } - \chemmacros_xspace: - } - -\AtBeginDocument - { - \bool_if:NTF \l__chemmacros_Nu_mathspec_bool - { \cs_set_eq:NN \Nuc \chemmacros_Nu:w } - { \cs_set_eq:NN \Nu \chemmacros_Nu:w } - } - -\cs_new_protected:Npn \chemmacros_ba: - { - \bool_if:NTF \l__chemmacros_particle_elpair_bool - { \chemmacros_elpair:n { ba } \mch } - { \chemmacros_chemformula:n { ba- } } - \chemmacros_xspace: - } - -\NewDocumentCommand \ba { o } - { - \group_begin: - \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } } - \chemmacros_ba: - \group_end: - } - -\cs_new_protected:Npn \chemmacros_elpair:n #1 - { - \bool_if:NTF \l__chemmacros_chemfig_bool - { - \bool_if:NTF \l__chemmacros_elpair_dots_bool - { \chlewis { 0: } { #1 } } - { \chlewis { 0| } { #1 } } -% { { \chemmacros_inner_font: #1 \chlewis { 0=| } { \vphantom { #1 } } } } - } - { - \msg_error:nnn { chemmacros } { chemfig } { #1 } - \chemmacros_atom:n { #1 } - } - } - -\bool_new:N \l__chemmacros_particle_elpair_bool -\bool_new:N \l__chemmacros_elpair_dots_bool - -\keys_define:nn { chemmacros / particle } - { - elpair .choice: , - elpair / false .code:n = - { \bool_set_false:N \l__chemmacros_particle_elpair_bool } , - elpair / dots .code:n = - { - \bool_set_true:N \l__chemmacros_particle_elpair_bool - \bool_set_true:N \l__chemmacros_elpair_dots_bool - } , - elpair / dash .code:n = - { - \bool_set_true:N \l__chemmacros_particle_elpair_bool - \bool_set_false:N \l__chemmacros_elpair_dots_bool - } , - elpair .default:n = dots - } - -% -------------------------------------------------------------------------- -% IUPAC -\prop_new:N \l__chemmacros_iupac_prop - -\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl - { \msg_error:nnn { chemmacros } { new-iupac } { #1 } } - { - \prop_put:NVn \l__chemmacros_iupac_prop - \l__chemmacros_tmpa_tl - { #2 } - } - \chemmacros_make_iupac: - } - -\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \prop_put:NVn \l__chemmacros_iupac_prop - \l__chemmacros_tmpa_tl - { #2 } - \chemmacros_make_iupac: - } - -\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl - { - \prop_put:NVn \l__chemmacros_iupac_prop - \l__chemmacros_tmpa_tl - { #2 } - } - { \msg_error:nnn { chemmacros } { renew-iupac } { #1 } } - \chemmacros_make_iupac: - } - -\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \tl_set:Nx \l__chemmacros_tmpb_tl - { \chemmacros_remove_backslash:N #2 } - \prop_get:NVNTF \l__chemmacros_iupac_prop - \l__chemmacros_tmpb_tl - \l__chemmacros_tmpc_tl - { - \prop_put:NVV \l__chemmacros_iupac_prop - \l__chemmacros_tmpa_tl - \l__chemmacros_tmpc_tl - } - { \msg_error:nnnn { chemmacros } { let-iupac } { #1 } { #2 } } - \chemmacros_make_iupac: - } - -\cs_new_protected:Npn \chemmacros_define_deprecated_iupac:NN #1#2 - { - \chemmacros_define_iupac:Nn #1 - { - \msg_warning:nnnn { chemmacros } { command-deprecated } - { #1 } { #2 } - #2 - } - } - - -\cs_new_protected:Npn \chemmacros_make_iupac: - { - \bool_if:NT \l__chemmacros_in_document_bool - { - \bool_if:NTF \l__chemmacros_inside_iupac_bool - { - \prop_map_inline:Nn \l__chemmacros_iupac_prop - { \cs_set_protected:cpn { ##1 } { ##2 } } - } - { - \bool_if:NF \l__chemmacros_iupac_restricted_bool - { - \bool_if:NTF \l__chemmacros_iupac_strict_bool - { - \prop_map_inline:Nn \l__chemmacros_iupac_prop - { \cs_set_protected:cpn { ##1 } { ##2 } } - } - { - \prop_map_inline:Nn \l__chemmacros_iupac_prop - { - \cs_if_exist:cF { ##1 } - { \cs_set_protected:cpn { ##1 } { ##2 } } - } - } - } - } - } - } - -\AtBeginDocument { \chemmacros_make_iupac: } - -\NewDocumentCommand \DeclareChemIUPAC { mm } - { \chemmacros_define_iupac:Nn #1 { #2 } } - -\NewDocumentCommand \NewChemIUPAC { mm } - { \chemmacros_new_iupac:Nn #1 { #2 } } - -\NewDocumentCommand \RenewChemIUPAC { mm } - { \chemmacros_renew_iupac:Nn #1 { #2 } } - -\NewDocumentCommand \LetChemIUPAC { mm } - { \chemmacros_let_iupac:NN #1 #2 } - -\NewDocumentCommand \DeprecateChemIUPAC { mm } - { \chemmacros_define_deprecated_iupac:NN #1 #2 } - -% stereo descriptors and other nomenclature commands -% Cahn-Ingold-Prelog -\dim_new:N \l__chemmacros_cip_kern_dim -\dim_set:Nn \l__chemmacros_cip_kern_dim { .075em } - -\keys_define:nn { chemmacros / iupac } - { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim } - -\NewDocumentCommand \cip { m } - { \chemmacros_cip:n { #1 } } - -\cs_new_protected:Npn \chemmacros_cip:n #1 - { ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) } - -\DeprecateChemIUPAC \Rcip \rectus -\DeprecateChemIUPAC \Scip \sinister - -\NewChemIUPAC \rectus { \cip { R } } -\NewChemIUPAC \sinister { \cip { S } } - -\LetChemIUPAC \R \rectus -\LetChemIUPAC \S \sinister - -% TikZ needs : to be other -\ExplSyntaxOff -\protected\def\chemmacros@sconf#1% - {% - \begingroup - \tikz[baseline,text height=1.5ex,text depth=.25ex] - { - \node[anchor=base] (chemmacros@@Sconf) {#1} ; - \draw[->,thick,rotate=90] - ($(chemmacros@@Sconf.center)+(20:.8em)$) arc (20:340:.8em); - }% - \endgroup - } - -\protected\def\chemmacros@rconf#1% - {% - \begingroup - \tikz[baseline,text height=1.5ex,text depth=.25ex] - { - \node[anchor=base] (chemmacros@@Rconf) {#1} ; - \draw[<-,thick,rotate=90] - ($(chemmacros@@Rconf.center)+(20:.8em)$) arc (20:340:.8em) ; - }% - \endgroup - } -\ExplSyntaxOn - -\NewDocumentCommand \Sconf { O{S} } { \chemmacros@sconf { #1 } } -\NewDocumentCommand \Rconf { O{R} } { \chemmacros@rconf { #1 } } - -% E(ntgegen)/Z(usammen) -\NewChemIUPAC \entgegen { \cip { E } } -\NewChemIUPAC \zusammen { \cip { Z } } - -\LetChemIUPAC \E \entgegen -\LetChemIUPAC \Z \zusammen - -% cis/trans -\NewChemIUPAC \cis { \textit { cis } } -\NewChemIUPAC \trans { \textit { trans } } - -% fac/mer -\NewChemIUPAC \fac { \textit { fac } } -\NewChemIUPAC \mer { \textit { mer } } - -% tert -\NewChemIUPAC \tert { \textit { tert } } - -% Fischer -\NewChemIUPAC \dexter { \textsc { d } } -\NewChemIUPAC \laevus { \textsc { l } } - -\LetChemIUPAC \D \dexter -\LetChemIUPAC \L \laevus - -% ortho/meta/para -\NewChemIUPAC \ortho { \textit { o } } -\NewChemIUPAC \meta { \textit { m } } -\NewChemIUPAC \para { \textit { p } } - -% syn/anti -\NewChemIUPAC \syn { \textit { syn } } -\NewChemIUPAC \anti { \textit { anti } } - -% coordination chemistry -\bool_new:N \l__chemmacros_bridge_super_bool - -\keys_define:nn { chemmacros / iupac } - { - bridge-number .choice: , - bridge-number / sub .code:n = - \bool_set_false:N \l__chemmacros_bridge_super_bool , - bridge-number / super .code:n = - \bool_set_true:N \l__chemmacros_bridge_super_bool , - coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool , - coord-use-hyphen .default:n = true - } - -\cs_new_protected:Npn \chemformula_hapto:n #1 - { - \chemeta \chemformula_superscript:n { #1 } - \bool_if:NT \l__chemmacros_coord_use_hyphen_bool - { \chemmacros_break_point_hyphen: } - } - -\cs_new_protected:Npn \chemformula_dento:n #1 - { - \chemkappa \chemformula_superscript:n { #1 } - \bool_if:NT \l__chemmacros_coord_use_hyphen_bool - { \chemmacros_break_point_hyphen: } - } - -\cs_new_protected:Npn \chemformula_bridge:n #1 - { - \chemmu - \tl_if_blank:nF { #1 } - { - \bool_if:NTF \l__chemmacros_bridge_super_bool - { \chemformula_superscript:n { #1 } } - { \chemformula_subscript:n { #1 } } - } - \bool_if:NT \l__chemmacros_coord_use_hyphen_bool - { \chemmacros_break_point_hyphen: } - } - -\NewChemIUPAC \hapto { \chemformula_hapto:n } -\NewChemIUPAC \dento { \chemformula_dento:n } -\NewChemIUPAC \bridge { \chemformula_bridge:n } - -% attachments to heteroatoms / added hydrogen -\NewChemIUPAC \hydrogen { \textit { H } } -\NewChemIUPAC \oxygen { \textit { O } } -\NewChemIUPAC \nitrogen { \textit { N } } -\NewChemIUPAC \sulfur { \textit { S } } -\NewChemIUPAC \phosphorus { \textit { P } } - -\LetChemIUPAC \H \hydrogen -\LetChemIUPAC \O \oxygen -\LetChemIUPAC \N \nitrogen -\LetChemIUPAC \Sf \sulfur -\LetChemIUPAC \P \phosphorus - -% language specific settings -\AtBeginDocument - { - \bool_if:NT \l__chemmacros_italian_bool - { - \NewChemIUPAC \sin { \textit { sin } } - \NewChemIUPAC \ter { \textit { ter } } - } - } - -% greek letters -\NewChemIUPAC \a { \chemalpha } -\NewChemIUPAC \b { \chembeta } -\NewChemIUPAC \g { \chemgamma } -\NewChemIUPAC \d { \chemdelta } -\NewChemIUPAC \k { \chemkappa } -\NewChemIUPAC \m { \chemmu } -\NewChemIUPAC \n { \chemeta } -\NewChemIUPAC \w { \chemomega } - -% \iupac (basically the same as bpchem's \IUPAC) -% - allows multiple breaking points as compound names can get really long and -% especially in multicolumn documents can span more than two lines -% - add a (very) little space before the hyphen and a little negative space -% after it -% - add a little space at breaking points if not broken -% - enables all naming commands regardless if they're definied otherwise or not -\cs_new_protected:Nn \chemmacros_allow_hyphens: - { - \chemmacros_nobreak: - \skip_horizontal:N \c_zero_dim - } - -\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim -\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em } -\dim_new:N \l__chemmacros_iupac_hyphen_post_dim -\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em } -\dim_new:N \l__chemmacros_iupac_break_dim -\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em } - -\keys_define:nn { chemmacros / iupac } - { - hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim , - hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim , - break-space .dim_set:N = \l__chemmacros_iupac_break_dim - } - -\cs_new_protected:Nn \chemmacros_break_point_hyphen: - { - \chemmacros_nobreak: - \tex_discretionary:D { - } { } - { - \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim - - - \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim - } - \chemmacros_allow_hyphens: - } - -\cs_new_protected:Npn \chemmacros_break_point: - { - \chemmacros_nobreak: - \tex_discretionary:D { - } { } - { \tex_kern:D \l__chemmacros_iupac_break_dim } - \chemmacros_allow_hyphens: - } - -\cs_new_protected:Npn \chemmacros_superscript: - { \mode_if_math:TF { \sb } { \textsuperscript } } - -\bool_new:N \l__chemmacros_inside_iupac_bool - -\group_begin: -\char_set_catcode_active:N \~ -\char_set_lccode:nn {`~} {`|} -\tl_to_lowercase:n { \group_end: \cs_set_eq:NN ~ } \chemmacros_break_point: - -\group_begin: -\char_set_catcode_active:N \~ -\char_set_lccode:nn {`~} {`^} -\tl_to_lowercase:n { \group_end: \cs_set_protected:Npn ~ } - { \chemmacros_superscript: } - -\group_begin: -\char_set_catcode_active:N \| -\char_set_catcode_active:N \^ - -\cs_new_protected:Npn \chemmacros_iupac:n #1 - { - \group_begin: - \bool_set_true:N \l__chemmacros_inside_iupac_bool - \chemmacros_make_iupac: - \chemmacros_ignore_spaces: - \cs_set_eq:NN \- \chemmacros_break_point_hyphen: - \chemmacros_define_deprecated:NN \| | - \chemmacros_define_deprecated:NN \^ ^ - \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl - { - \char_set_catcode_active:N \| - \char_set_catcode_active:N \^ - } - {#1} - \l__chemmacros_tmpa_tl - \group_end: - } - -% \cs_new_protected:Npn \chemmacros_iupac_aux:n #1 -% { -% #1 -% \group_end: -% } -\group_end: - -% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious -% redefinition of \- and the end of the compilation -% see http://tex.stackexchange.com/q/42405/5049 for reference -\cs_set_protected:Npx \| { \exp_not:o { \| } } -\cs_set_protected:Npx \- { \exp_not:o { \- } } -\cs_set_eq:NN \@dischyph \- - -\NewDocumentCommand \iupac { } - { \chemmacros_iupac:n } - -% -------------------------------------------------------------------------- -% latin phrases -\tl_new:N \l__chemmacros_latin_format_tl -\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape } - -\keys_define:nn { chemmacros / latin } - { format . tl_set:N = \l__chemmacros_latin_format_tl } - -\cs_new_protected:Npn \chemmacros_latin:n #1 - { { \l__chemmacros_latin_format_tl #1 } } - -\prop_new:N \l__chemmacros_latin_prop - -\cs_new_protected:Npn \chemmacros_new_latin:Nn #1#2 - { - \cs_if_free:NTF #1 - { - \cs_new_protected:Npn #1 - { \chemmacros_latin:n { #2 } \chemmacros_xspace: } - \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } - } - { \msg_error:nnn { chemmacros } { new-latin } { #1 } } - } - -\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2 - { - \cs_if_free:NTF #1 - { - \cs_new_protected:Npn #1 - { \chemmacros_latin:n { #2 } \chemmacros_xspace: } - \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } - } - { - \cs_set_protected:Npn #1 - { \chemmacros_latin:n { #2 } \chemmacros_xspace: } - \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } - } - } - -\cs_new_protected:Npn \chemmacros_renew_latin:Nn #1#2 - { - \prop_if_in:NnTF \l__chemmacros_latin_prop { #1 } - { \cs_set:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } } - { \msg_error:nnn { chemmacros } { renew-latin } { #1 } } - } - -\NewDocumentCommand \NewChemLatin { mm } - { \chemmacros_new_latin:Nn #1 { #2 } } - -\NewDocumentCommand \RenewChemLatin { mm } - { \chemmacros_renew_latin:Nn #1 { #2 } } - -\NewDocumentCommand \DeclareChemLatin { mm } - { \chemmacros_define_latin:Nn #1 { #2 } } - -\AtBeginDocument - { - \bool_if:NTF \l__chemmacros_chemstyle_bool - { - \AfterPackage* { chemstyle } - { - \cs_undefine:N \invacuo - \cs_set_eq:NN \chemmacros_latin:n \cst@latin - } - } - { - \cs_new_eq:NN \latin \chemmacros_latin:n - } - \NewChemLatin \insitu { in~situ } - \NewChemLatin \abinitio { ab~initio } - \NewChemLatin \invacuo { in~vacuo } - } - -% --------------------------------------------------------------------------- % -% acid / base -\tl_new:N \l__chemmacros_k_acid_tl -\tl_new:N \l__chemmacros_k_base_tl -\tl_new:N \l__chemmacros_k_water_tl - -% \bool_new:N \l__chemmacros_subscript_lowercase_bool - -\tl_set:Nn \l__chemmacros_k_acid_tl - { \chemmacros_translate:n {K-acid} } - -\tl_set:Nn \l__chemmacros_k_base_tl - { \chemmacros_translate:n {K-base} } - -\tl_set:Nn \l__chemmacros_k_water_tl - { \chemmacros_translate:n {K-water} } - -\keys_define:nn { chemmacros / acid-base } - { - p-style .choice: , - p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl , - p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit , - p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup , - K-acid .tl_set:N = \l__chemmacros_k_acid_tl , - K-base .tl_set:N = \l__chemmacros_k_base_tl , - K-water .tl_set:N = \l__chemmacros_k_water_tl , - subscript .code:n = \chemmacros_option_deprecated:n {#1} - % subscript / lowercase .code:n = - % \bool_set_true:N \l__chemmacros_subscript_lowercase_bool , - % subscript / uppercase .code:n = - % \bool_set_false:N \l__chemmacros_subscript_lowercase_bool - } - -\cs_new_eq:NN \chemmacros_p_style:n \textup - -\cs_new_protected:Npn \Ka - { - \ensuremath - { - \chemmacros_detect_bold:n - { - K - \c_math_subscript_token - { \l__chemmacros_k_acid_tl } - } - } - \chemmacros_xspace: - } - -\cs_new_protected:Npn \Kb - { - \ensuremath - { - \chemmacros_detect_bold:n - { - K - \c_math_subscript_token - { \l__chemmacros_k_base_tl } - } - } - \chemmacros_xspace: - } - -\cs_new_protected:Npn \Kw - { - \ensuremath - { - \chemmacros_detect_bold:n - { - K - \c_math_subscript_token - { \l__chemmacros_k_water_tl } - } - } - \chemmacros_xspace: - } - -\cs_new_protected:Npn \chemmacros_p:n #1 - { - \group_begin: - \mbox - { - \chemmacros_p_style:n { p } - \ensuremath { #1 } - } - \group_end: - } - -\NewDocumentCommand \p { m } - { \chemmacros_p:n { #1 } } - -\cs_new_protected:Npn \pH - { - \chemmacros_p:n { \chemmacros_chemformula:n { H } } - \chemmacros_xspace: - } - -\cs_new_protected:Npn \pOH - { - \chemmacros_p:n { \chemmacros_chemformula:n { OH } } - \chemmacros_xspace: - } - -\NewDocumentCommand \pKa { o } - { - \chemmacros_p:n - { - \Ka \IfNoValueF { #1 } - { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } } - } - \chemmacros_xspace: - } - -\NewDocumentCommand \pKb { o } - { - \chemmacros_p:n - { - \Kb \IfNoValueF { #1 } - { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } } - } - \chemmacros_xspace: - } - -% -------------------------------------------------------------------------- -% units -\DeclareSIUnit { \atm } { atm } -\DeclareSIUnit { \atmosphere } { atm } -\DeclareSIUnit { \calory } { cal } -\DeclareSIUnit { \cal } { cal } - -\AtBeginDocument - { - \bool_if:NF \l__chemmacros_chemstyle_bool - { - \DeclareSIUnit { \cmc } { \cubic\centi\metre } - \DeclareSIUnit { \molar } { \mole\per\cubic\deci\metre } - \DeclareSIUnit { \Molar } { \textsc{m} } - } - } - -\DeclareSIUnit { \moLar } { \mole\per\liter } -\DeclareSIUnit { \MolMass } { \gram\per\mole } -\DeclareSIUnit { \normal } { \textsc{n} } -\DeclareSIUnit { \torr } { torr } - -% -------------------------------------------------------------------------- -% reaction mechanisms -% \mech[] -% - 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{,} -\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[]{,} -% \ox*[]{,} => 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{,} -\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{,}(,)[] ALL arguments are optional - % \NMR* same but without ": $\delta$" at end - \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4 - { - \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: } - \group_begin: - \chemmacros_leave_vmode: - \bool_set_false:N \l__chemmacros_nmr_frequency_bool - \bool_set_false:N \l__chemmacros_nmr_solvent_bool - \tl_if_empty:nF { #3 } - { \bool_set_true:N \l__chemmacros_nmr_frequency_bool } - \tl_if_empty:nF { #4 } - { \bool_set_true:N \l__chemmacros_nmr_solvent_bool } - \bool_if:nT - { - \l__chemmacros_nmr_frequency_bool - || - \l__chemmacros_nmr_solvent_bool - } - { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool } - \bool_if:nT - { - \l__chemmacros_nmr_frequency_bool - && - \l__chemmacros_nmr_solvent_bool - } - { \bool_set_true:N \l__chemmacros_nmr_comma_bool } - \tl_if_empty:nTF { #2 } - { - \__chemmacros_nmr_nucleus:VV - \l__chemmacros_nmr_isotope_default_tl - \l__chemmacros_nmr_element_default_tl - } - { \__chemmacros_nmr_nucleus:w #2 \q_stop } - \mode_if_math:TF - { - \text - { - \group_begin: - \tl_use:N \l__chemmacros_nmr_format_tl - \__chemmacros_nmr_base:VV - \g__chemmacros_nmr_isotope_tl - \g__chemmacros_nmr_element_tl - \bool_if:NT \l__chemmacros_nmr_delimiters_bool - { ~ ( } - \bool_if:NT \l__chemmacros_nmr_frequency_bool - { \__chemmacros_nmr_frequency:n { #3 } } - \bool_if:NT \l__chemmacros_nmr_comma_bool - { , ~ } - \bool_if:NT \l__chemmacros_nmr_solvent_bool - { \chemmacros_atom:n { #4 } } - \bool_if:NT \l__chemmacros_nmr_delimiters_bool - { ) } - \tl_if_blank:nT { #1 } { : ~ } - \group_end: - } - \tl_if_blank:nT { #1 } - { - \delta - \text { \l__chemmacros_nmr_delta_tl } - \bool_if:NT \l__chemmacros_nmr_use_equal_bool { = } - } - } - { - \group_begin: - \tl_use:N \l__chemmacros_nmr_format_tl - \__chemmacros_nmr_base:VV - \g__chemmacros_nmr_isotope_tl - \g__chemmacros_nmr_element_tl - \bool_if:NT \l__chemmacros_nmr_delimiters_bool - { ~ ( } - \bool_if:NT \l__chemmacros_nmr_frequency_bool - { \__chemmacros_nmr_frequency:n { #3 } } - \bool_if:NT \l__chemmacros_nmr_comma_bool - { , ~ } - \bool_if:NT \l__chemmacros_nmr_solvent_bool - { - \bool_if:NTF \l__chemmacros_nmr_parse_bool - { \chemformula_ch:nn { } { #4 } } - { #4 } - } - \bool_if:NT \l__chemmacros_nmr_delimiters_bool - { ) } - \tl_if_blank:nT { #1 } { : } - \group_end: - \tl_if_blank:nT { #1 } - { - \tl_use:N \c_space_tl - \c_math_toggle_token - \delta - \c_math_toggle_token - \l__chemmacros_nmr_delta_tl - \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } - } - \bool_if:NF \l__chemmacros_nmr_comma_bool - { \tl_if_blank:nT { #1 } { \chemmacros_xspace: } } - } - \group_end: - } - } - -\NewDocumentCommand \chemmacros_data:w { smo } - { - \bool_if:NT \l__chemmacros_nmr_list_bool { \item } - { - \tl_use:N \l__chemmacros_nmr_format_tl #2 - \IfNoValueF { #3 } { ~ ( #3 ) } - \IfBooleanT { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } } - } - \IfBooleanF { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } } - } - -\cs_new_protected:Npn \chemmacros_val:n #1 - { - \tl_if_in:nnTF { #1 } { -- } - { \chemmacros_val_aux:w #1 \q_nil } - { \num { #1 } } - } - -\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil - { \numrange { #1 } { #2 } } - -\NewDocumentEnvironment { experimental } { o } - { - \group_begin: - \IfNoValueF { #1 } { \keys_set:nn { chemmacros / nmr } { #1 } } - \bool_set_true:N \l__chemmacros_nmr_inner_bool - \cs_set_eq:NN \# \chemmacros_nmr_number:n - \cs_set_eq:NN \pos \chemmacros_nmr_position:n - \cs_set_eq:NN \J \chemmacros_nmr_coupling:w - \cs_set_eq:NN \data \chemmacros_data:w - \cs_set_eq:NN \val \chemmacros_val:n - \bool_if:NT \l__chemmacros_nmr_list_bool - { \list {} { \l__chemmacros_nmr_list_setup_tl } } - } - { - \bool_if:NT \l__chemmacros_nmr_list_bool - { \endlist } - \group_end: - \chemmacros_ignore_spaces: - } - -\cs_new_protected:Npn \chemmacros_nmr_number:n #1 - { - \__chemmacros_nmr_number:n { #1 } \, - \chemmacros_atom:V \g__chemmacros_nmr_element_tl - } - -\cs_new_protected:Npn \chemmacros_nmr_position:n #1 - { - \chemmacros_chemformula:x - { - \exp_not:V \g__chemmacros_nmr_element_tl - \bool_if:NF \l__chemmacros_nmr_position_side_bool - { - \exp_not:V \l__chemmacros_nmr_position_tl - \exp_not:n { {#1} } - } - } - \bool_if:NT \l__chemmacros_nmr_position_side_bool - { - \tl_use:N \l__chemmacros_nmr_position_tl - \__chemmacros_nmr_position:n { #1 } - } - } - -\cs_new_protected:Npn \chemmacros_nmr_coupling:w - { - \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl - \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl - \peek_meaning:NTF ( - { \__chemmacros_nmr_coupling:w } - { \__chemmacros_nmr_coupling_aux_i:w } - } - -\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2) - { - \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl - { - \l__chemmacros_nmr_coupling_bonds_pre_tl - #1 - \l__chemmacros_nmr_coupling_bonds_post_tl - } - \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool - { - \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl - { - \c_math_subscript_token - { \chemmacros_chemformula:n {#2} } - } - } - { - \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl - { - \l__chemmacros_nmr_coupling_nuclei_pre_tl - \chemmacros_chemformula:n {#2} - \l__chemmacros_nmr_coupling_nuclei_post_tl - } - } - \__chemmacros_nmr_coupling_aux_i:w - } - -\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w - { - \peek_meaning:NTF [ - { \__chemmacros_nmr_coupling_aux_ii:w } - { \__chemmacros_nmr_coupling_aux_iii:n } - } - -\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2 - { - \group_begin: - \sisetup - { - list-final-separator={,~}, - list-pair-separator={,~}, - list-units=single - } - \c_math_toggle_token - ^{ \l__chemmacros_nmr_coupling_bonds_tl } - \l__chemmacros_nmr_coupling_symbol_tl - \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist{#2}{#1} - \c_math_toggle_token - \group_end: - } - -\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1 - { - \group_begin: - \sisetup - { - list-final-separator={,~}, - list-pair-separator={,~}, - list-units=single - } - \c_math_toggle_token - ^{ \l__chemmacros_nmr_coupling_bonds_tl } - \l__chemmacros_nmr_coupling_symbol_tl - \l__chemmacros_nmr_coupling_nuclei_tl - = \exp_args:Nno \SIlist { #1 } { \l__chemmacros_nmr_coupling_unit_tl } - \c_math_toggle_token - \group_end: - } - -% -------------------------------------------------------------------------- -% deprecated mhName: -\keys_define:nn { chemmacros } - { mhName .code:n = \chemmacros_option_deprecated:n { mhName } } - -% --------------------------------------------------------------------------- % -% - phases -\bool_new:N \l__chemmacros_phases_sub_bool -\dim_new:N \l__chemmacros_phases_space_dim -\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em } -\prop_new:N \l__chemmacros_phases_prop -\prop_new:N \l__chemmacros_phases_german_prop - -\keys_define:nn { chemmacros / phases } - { - pos .choice: , - pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool , - pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool , - space .dim_set:N = \l__chemmacros_phases_space_dim - } - -\cs_new_protected:Npn \chemmacros_new_phase:Nn #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \cs_if_free:NF #1 - { \msg_error:nnn {chemmacros} {new-phase} {#1} } - \exp_args:Nx \@trnslt@declare@translation - { phase-\l__chemmacros_tmpa_tl } {fallback} {#2} - \__chemmacros_define_phase:Nx #1 - { - \exp_not:N \chemmacros_translate:n - { phase-\l__chemmacros_tmpa_tl } - } - } - -\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \exp_args:Nx \@trnslt@declare@translation - { phase-\l__chemmacros_tmpa_tl } {fallback} {#2} - \__chemmacros_define_phase:Nx #1 - { - \exp_not:N \chemmacros_translate:n - { phase-\l__chemmacros_tmpa_tl } - } - } - -\cs_new_protected:Npn \chemmacros_renew_phase:Nn #1#2 - { - \tl_set:Nx \l__chemmacros_tmpa_tl - { \chemmacros_remove_backslash:N #1 } - \cs_if_exist:NF #1 - { \msg_error:nnn {chemmacros} {renew-phase} {#1} } - \exp_args:Nx \@trnslt@declare@translation - { phase-\l__chemmacros_tmpa_tl } {fallback} {#2} - \__chemmacros_define_phase:Nx #1 - { - \exp_not:N \chemmacros_translate:n - { phase-\l__chemmacros_tmpa_tl } - } - } - -\NewDocumentCommand \NewChemPhase { mom } - { \chemmacros_new_phase:Nn #1 {#3} } - -\NewDocumentCommand \DeclareChemPhase { mom } - { \chemmacros_define_phase:Nn #1 {#3} } - -\NewDocumentCommand \RenewChemPhase { mom } - { \chemmacros_renew_phase:Nn #1 {#3} } - -\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2 - { - \cs_if_exist:NF #1 { \cs_new:Npn #1 {} } - \DeclareDocumentCommand #1 { o } - { - \bool_if:NTF \l__chemmacros_phases_sub_bool - { - \bool_if:NTF \l_chemformula_inside_ch_bool - { \chemformula_subscript:n { ( #2 \IfNoValueF {##1} {,~##1} ) } } - { - \ensuremath - { - \c_math_subscript_token - { \text { ( #2 \IfNoValueF {##1} {,~##1} ) } } - } - } - } - { - \ensuremath - { - \skip_horizontal:N \l__chemmacros_phases_space_dim - \text { ( #2 \IfNoValueF {##1} {,~##1} ) } - } - } - } - } -\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx } - -\NewChemPhase \sld {s} -\NewChemPhase \lqd {l} -\NewChemPhase \gas {g} -\NewChemPhase \aq {aq} - -\cs_new_protected:Npn \chemmacros_phase:n #1 - { - \bool_if:NTF \l__chemmacros_phases_sub_bool - { \ensuremath { \c_math_subscript_token { \text { (#1) } } } } - { - \ensuremath - { - \skip_horizontal:N \l__chemmacros_phases_space_dim - \text { (#1) } - } - } - } - -\NewDocumentCommand \phase { m } - { \chemmacros_phase:n {#1} } - -% -------------------------------------------------------------------------- -% reaction environments -\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5 - { - \tl_if_eq:nnT { #1 } { reaction } - { - \group_begin: - % we need to prevent \Hy@make@anchor from being written to the lor - % file: - \bool_if:NT \l__chemmacros_hyperref_bool - { \cs_set:Npn \Hy@make@anchor {} } - \addcontentsline { lor } { reaction } - { - \tl_use:N \l__chemmacros_reaction_lorname_tl - \tl_use:N \c_space_tl - #2 #3 #4 #5 - \tl_use:N \g__chemmacros_reaction_description_tl - } - \tl_gclear:N \g__chemmacros_reaction_description_tl - \group_end: - } - } - -% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an -% entry to the list of reactions even if the user redefines the reaction tag -% this should probably be done via patching... -\AfterPackage* { mathtools } - { - \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4 - { - \@namedef{MT_tagform_#1:n}##1 - { - % this is the original part: - \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4} - % this is added => this disturbs hyperref: - \__chemmacros_record_for_lor:nnnnn - { #1 } { #3 } { #2 } { ##1 } { #4 } - } - } - } - -\tl_new:N \g__chemmacros_reaction_description_tl - -\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1 - { - \tl_if_blank:nF { #1 } - { \tl_gset:Nn \g__chemmacros_reaction_description_tl { : ~ #1 } } - } - -\NewDocumentCommand \AddRxnDesc { m } - { \chemmacros_add_reaction_description:n { #1 } } - -% define \listofreactions -\tl_new:N \l__chemmacros_reaction_lorname_tl -\tl_new:N \reactionlistname -\tl_new:N \l__chemmacros_reaction_heading_tl - -\cs_new:Npn \__chemmacros_reaction_heading:n #1 - { \l__chemmacros_reaction_heading_tl { #1 } } -\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V } - -\cs_new_protected:Npn \listofreactions - { - \__chemmacros_reaction_heading:V \reactionlistname - \@starttoc { lor } - } - -\cs_new_protected:Npn \l@reaction #1#2 - { \@dottedtocline { 1 } { 1.5em } { 2.3em } { #1 } { #2 } } - -% create tagform -\newtagform { reaction } { \{ } { \} } -\newcounter { chemmacros_save_reaction } -\newcounter { reaction } - -% switch to reaction tags -\cs_new_protected:Npn \__chemmacros_begin_reaction: - { - % create individual names for `hyperref': - \bool_if:NT \l__chemmacros_hyperref_bool - { - \cs_set:Npn \theHequation - { R . \theHsection . \arabic { reaction } } - } - % enable labelformat `reaction': - \bool_if:NT \l__chemmacros_varioref_bool - { \cs_set_eq:NN \p@equation \p@reaction } - \setcounter { chemmacros_save_reaction } { \value { equation } } - \setcounter { equation } { \value { reaction } } - \usetagform { reaction } - } - -% switch back to equation tags -\cs_new_protected:Npn \__chemmacros_end_reaction: - { - \setcounter { reaction } { \value { equation } } - \setcounter { equation } { \value { chemmacros_save_reaction } } - } - -% --------------------------------------------------------------------------- % -\bool_new:N \l__chemmacros_reactions_star_bool -\bool_new:N \l__chemmacros_reactions_args_bool - -\keys_define:nn { chemmacros / reaction } - { - star .bool_set:N = \l__chemmacros_reactions_star_bool , - star .default:n = true , - arg .bool_set:N = \l__chemmacros_reactions_args_bool , - arg .default:n = true , - list-name .tl_set:N = \reactionlistname , - list-entry .code:n = - \tl_set:Nn \l__chemmacros_reaction_lorname_tl { #1 } , - list-heading .tl_set:N = \l__chemmacros_reaction_heading_tl - } - -% \DeclareChemReaction[]{}{} -\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[,,]{}{} -% old syntax (v2.0): -% \State[]{}{} -% {} 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{}[]{}{} -\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{}[]{}{} -\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{}[]{}{} -\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} +\RequirePackage{expl3,xparse,l3keys2e} +\ExplSyntaxOn % -------------------------------------------------------------------------- -% 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[](){<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 - } +% package information: +\tl_const:Nn \c_chemmacros_date_tl {2015/09/11} +\tl_const:Nn \c_chemmacros_version_major_number_tl {5} +\tl_const:Nn \c_chemmacros_version_minor_number_tl {0} +\tl_const:Nn \c_chemmacros_version_subrelease_tl {} +\tl_const:Nx \c_chemmacros_version_number_tl + {\c_chemmacros_version_major_number_tl.\c_chemmacros_version_minor_number_tl} +\tl_const:Nx \c_chemmacros_version_tl + { \c_chemmacros_version_number_tl \c_chemmacros_version_subrelease_tl } +\tl_const:Nn \c_chemmacros_info_tl + {comprehensive~ support~ for~ typesetting~ chemistry~ documents} -% 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 } +\ProvidesExplPackage + {chemmacros} + {\c_chemmacros_date_tl} + {\c_chemmacros_version_tl} + {\c_chemmacros_info_tl \c_space_tl (CN)} % -------------------------------------------------------------------------- -% \orbital[]{} -% 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: +% messages: +\msg_new:nnn {chemmacros} {too-low-compatibility} { - \__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 + Compatibility~ for~ versions~ below~ v4.7~ is~ not~ supported!~ You~ + requested~ version~ v #1.~ Loading~ v4.7~ instead. } -\cs_new:Npn \__chemmacros_orbital_overlay: - { \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } } - -\cs_new:Npn \__chemmacros_orbital_opacity: +\msg_new:nnn {chemmacros} {low-compatibility} { - \bool_if:NT \l__chemmacros_orbital_opacity_bool - { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } } + You~ requested~ compatibility~ mode~ v #1~ while~ the~ current~ version~ + of~ chemmacros~ is~ v \c_chemmacros_version_number_tl .~ Not~ all~ features~ + will~ be~ available! } % -------------------------------------------------------------------------- -% 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 - } +% compatibility +\fp_new:N \l__chemmacros_compatibility_version_fp +\fp_set:Nn \l__chemmacros_compatibility_version_fp {\c_chemmacros_version_number_tl} -\keys_define:nn { chemmacros / orbital / s } +\keys_define:nn {chemmacros/compatibility} { - 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 + compatibility .fp_set:N = \l__chemmacros_compatibility_version_fp , + unknown .code:n = + \PassOptionsToPackage{\CurrentOption}{chemmacros4} + \PassOptionsToPackage{\CurrentOption}{chemmacros5} } -\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) ; - } - } +\ProcessKeysPackageOptions {chemmacros/compatibility} % -------------------------------------------------------------------------- -% 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 } +% compare version numbers +% #1: number +% #2: relation +% #3: number +% #4: true +% #5: false +\prg_new_conditional:Npnn \chemmacros_if_version:nnn #1#2#3 {p,T,F,TF} { - 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 } - - } + \fp_compare:nTF { floor(#1) = floor(#3) } { - \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 } + \fp_compare:nTF + { (\chemmacros_get_minor:f {#1}) #2 (\chemmacros_get_minor:f {#3}) } + { \prg_return_true: } + { \prg_return_false: } } - \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); - } + \fp_compare:nTF { (#1) #2 (#3) } + { \prg_return_true: } + { \prg_return_false: } } } -% -------------------------------------------------------------------------- -% 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:Npn \__chemmacros_get_minor:w #1.#2.#3 \q_stop + { \tl_if_blank:nTF {#2} {0} {#2} } +\cs_new:Npn \chemmacros_get_minor:n #1 + { \__chemmacros_get_minor:w #1.. \q_stop } +\cs_generate_variant:Nn \chemmacros_get_minor:n {f} -\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1 +% check compatibility +% #1: relation +% #2: number +% #3: true +% #4: false +\prg_new_conditional:Npnn \chemmacros_if_compatiblity:nn #1#2 {p,T,F,TF} { - \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); - } + \chemmacros_if_version:nnnTF + { \fp_to_decimal:N \l__chemmacros_compatibility_version_fp } + {#1} + {#2} + { \prg_return_true: } + { \prg_return_false: } } +\cs_generate_variant:Nn \chemmacros_if_compatiblity:nnT {nV} -% -------------------------------------------------------------------------- -% 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 - } +% user checks: +\NewDocumentCommand \IfChemCompatibilityTF {mm+m+m} + { \chemmacros_if_compatiblity:nnTF {#1} {#2} {#3} {#4} } -\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 - } +\NewDocumentCommand \IfChemCompatibilityT {mm+m} + { \chemmacros_if_compatiblity:nnT {#1} {#2} {#3} } -\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); - } - } +\NewDocumentCommand \IfChemCompatibilityF {mm+m} + { \chemmacros_if_compatiblity:nnF {#1} {#2} {#3} } % -------------------------------------------------------------------------- -% 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 - } +% compatibility coding: +\cs_new_protected:Npn \ChemCompatibility #1#2 \EndChemCompatibility + { \chemmacros_if_compatiblity:nnT {=} {#1} {#2} } + +\cs_new_protected:Npn \ChemCompatibilityFrom #1#2 \EndChemCompatibility + { \chemmacros_if_compatiblity:nnT {>=} {#1} {#2} } -\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1 - { - \keys_set:nn { chemmacros / orbital / sp3 } { #1 } - \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool - { - \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! } - { - \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl - { \tl_use:N \l__chemmacros_orbital_spthree_color_tl } - } - { - \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl - { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 } - } - \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl - { black ! 5 } - - } - { - \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! } - { - \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl - { \tl_use:N \l__chemmacros_orbital_spthree_color_tl } - } - { - \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl - { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 } - } - \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl - { black ! 5 } - } - \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } - { - \chemmacros_tikz_shadedraw:f - { - draw = \l__chemmacros_orbital_spthree_pphase_color_tl , - ball~color = \l__chemmacros_orbital_spthree_pphase_color_tl - } - (0pt,0pt) .. controls ++ - ( - - \l__chemmacros_orbital_spthree_scale_tl * 2em , - \l__chemmacros_orbital_spthree_scale_tl * 2em - ) - and ++ - ( - \l__chemmacros_orbital_spthree_scale_tl * 2em , - \l__chemmacros_orbital_spthree_scale_tl * 2em - ) - .. (0pt,0pt); - \chemmacros_tikz_shadedraw:f - { - draw = \l__chemmacros_orbital_spthree_mphase_color_tl , - ball~color = \l__chemmacros_orbital_spthree_mphase_color_tl - } - (0pt,0pt) .. controls ++ - ( - - \l__chemmacros_orbital_spthree_scale_tl * 1em , - - \l__chemmacros_orbital_spthree_scale_tl * 1em - ) - and ++ - ( - \l__chemmacros_orbital_spthree_scale_tl * 1em , - - \l__chemmacros_orbital_spthree_scale_tl * 1em - ) - .. (0pt,0pt); - } - } +\cs_new_protected:Npn \ChemCompatibilityTo #1#2 \EndChemCompatibility + { \chemmacros_if_compatiblity:nnT {<=} {#1} {#2} } -% -------------------------------------------------------------------------- -% main command -\keys_define:nn { chemmacros / orbital } +\cs_new_protected:Npn \ChemCompatibilityBetween #1#2#3 \EndChemCompatibility { - overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool , - overlay .default:n = true , - opacity .code:n = + \bool_if:nT { - \fp_compare:nTF { #1 = 1 } - { \bool_set_false:N \l__chemmacros_orbital_opacity_bool } - { \bool_set_true:N \l__chemmacros_orbital_opacity_bool } - \fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 } + \chemmacros_if_compatiblity_p:nn {>=} {#1} && + \chemmacros_if_compatiblity_p:nn {<=} {#2} } + {#3} } -\keys_define:nn { chemmacros / orbital / type } - { - s .code:n = { \__chemmacros_orbital_type_s: } , - p .code:n = { \__chemmacros_orbital_type_p: } , - sp .code:n = { \__chemmacros_orbital_type_sp: } , - sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } , - sp3 .code:n = { \__chemmacros_orbital_type_spthree: } - } - -\cs_new_protected:Npn \chemmacros_orbital:n #1 - { - \bool_if:NT \l__chemmacros_orbital_type_s_bool - { \__chemmacros_orbital_s_draw:n { #1 } } - \bool_if:NT \l__chemmacros_orbital_type_p_bool - { \__chemmacros_orbital_p_draw:n { #1 } } - \bool_if:NT \l__chemmacros_orbital_type_sp_bool - { \__chemmacros_orbital_sp_draw:n { #1 } } - \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool - { \__chemmacros_orbital_sptwo_draw:n { #1 } } - \bool_if:NT \l__chemmacros_orbital_type_spthree_bool - { \__chemmacros_orbital_spthree_draw:n { #1 } } - } - -\NewDocumentCommand \orbital { o m } +% let's see that the max number is the newest (=current) version +\chemmacros_if_compatiblity:nnT {>} { \c_chemmacros_version_number_tl } { - \group_begin: - \keys_set:nn { chemmacros / orbital / type } { #2 } - \IfNoValueTF { #1 } - { \chemmacros_orbital:n { } } - { \chemmacros_orbital:n { #1 } } - \group_end: + \fp_set:Nn \l__chemmacros_compatibility_version_fp + { \c_chemmacros_version_number_tl } } % -------------------------------------------------------------------------- -% arrow tips for electron movement -\dim_new:N \l__chemmacros_el_length_dim - -% full tip for pairs -\pgfarrowsdeclare { el } { el } - { - \dim_set:Nn \l__chemmacros_el_length_dim - { 2.5pt + 2.5\pgflinewidth } - \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } - \pgfarrowsrightextend { .5\pgflinewidth } - } - { - \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 } - } +% compatibility too low: +\chemmacros_if_compatiblity:nnT {<} {4.7} { - \dim_set:Nn \l__chemmacros_el_length_dim - { 2.5pt + 2.5\pgflinewidth } - \pgfsetdash {} { 0pt } - \pgfsetroundjoin - \pgfsetroundcap - \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } - \pgfpathlineto - { - \pgfpoint - { -\l__chemmacros_el_length_dim } - { -.3\l__chemmacros_el_length_dim } - } - \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } - \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } - \pgfusepathqfillstroke + \msg_warning:nnx {chemmacros} {too-low-compatibility} + { \fp_to_tl:N \l__chemmacros_compatibility_version_fp } } -% -------------------------------------------------------------------------- -% setup -\NewDocumentCommand \chemsetup { o m } +% not the newest version: +\chemmacros_if_compatiblity:nnT {<} { \c_chemmacros_version_number_tl } { - \IfNoValueTF { #1 } - { \keys_set:nn { chemmacros } { #2 } } - { - \tl_if_eq:nnTF { #1 } { chemformula } - { \setchemformula { #2 } } - { \keys_set:nn { chemmacros / #1 } { #2 } } - } - \ignorespaces + \msg_warning:nnx {chemmacros} {low-compatibility} + { \fp_to_tl:N \l__chemmacros_compatibility_version_fp } } - - + % -------------------------------------------------------------------------- -% hyperref support -% ?? unsure about adding IUPAC commands -\AfterPackage* { hyperref } - { - \pdfstringdefDisableCommands - { - % \cs_set:Npn \- { - } % maybe not a good idea... - \cs_set:Npn \| { } - \cs_set:Npn \pH { pH } - \cs_set:Npn \pOH { pOH } - \cs_set:Npn \iupac #1 { #1 } - \cs_set:Npn \cip #1 { (#1) } - \cs_set:Npn \cis { cis } - \cs_set:Npn \trans { trans } - \cs_set:Npn \tert { tert } - \cs_set:Npn \ortho { o } - \cs_set:Npn \meta { m } - \cs_set:Npn \para { p } - \cs_set:Npn \syn { syn } - \cs_set:Npn \anti { anti } - } - } +\chemmacros_if_compatiblity:nnTF {<} {5.0} + { \RequirePackage{chemmacros4} } + { \RequirePackage{chemmacros5} } % -------------------------------------------------------------------------- -% language support -- provided through `translations' -% equilibrium constants: -\DeclareTranslationFallback {K-acid} {\mathrm{a}} -\DeclareTranslation{German} {K-acid} {\mathrm{s}} -\DeclareTranslation{Dutch} {K-acid} {\mathrm{z}} - -\DeclareTranslationFallback {K-base} {\mathrm{b}} - -\DeclareTranslationFallback {K-water} {\mathrm{w}} - -% phases: -\DeclareTranslation{German}{phase-sld}{ f } -\DeclareTranslation{German}{phase-lqd}{ f{}l } -% list of reactions: -\DeclareTranslationFallback {list-of-reactions} { List~ of~ reactions } -\DeclareTranslation{English} {list-of-reactions} { List~ of~ reactions } -\DeclareTranslation{German} {list-of-reactions} { Reaktionsverzeichnis } -\DeclareTranslation{Italian} {list-of-reactions} { Elenco~ delle~ reazioni } -\DeclareTranslation{French} {list-of-reactions} { Table~ des~ r\'eactions } -\DeclareTranslation{Dutch} {list-of-reactions} { Lijst~ van~ reacties } -% -\DeclareTranslationFallback {reaction} { Reaction } -\DeclareTranslation{English} {reaction} { Reaction } -\DeclareTranslation{German} {reaction} { Reaktion } -\DeclareTranslation{Italian} {reaction} { Reazione } -\DeclareTranslation{French} {reaction} { R\'eaction } -\DeclareTranslation{Dutch} {reaction} { Reactie } - -\tl_set:Nn \l__chemmacros_reaction_lorname_tl - { \chemmacros_translate:n {reaction} } -\tl_set:Nn \reactionlistname - { \chemmacros_translate:n {list-of-reactions} } - \tex_endinput:D % -------------------------------------------------------------------------- @@ -4284,7 +357,7 @@ Version history the new package in the family: `chemgreek' - \OX and \redox now work in `amsmath's environment by ignoring the measuring phase - - language management with the halp of the + - language management with the help of the `translations' package => recognize document language automatically and use it if it a) is known to `chemmacros' and b) has @@ -4374,10 +447,13 @@ Version history - allow \NewChemPhase and friends after \begin{document} - new optional argument to phase commands - new options `nmr/method' and `nmr/connector' - -% --------------------------------------------------------------------------- % -% TODO: -- add d-orbitals -- make electron movement arrow tips (`el', `left el' and `right el') public -- phase commands with arguments (see http://texwelt.de/wissen/fragen/9264) - +2015/09/11 - version 5.0 - the former chemmacros.sty is now chemmacros4.sty + and can be loaded through the `compatibility' + option + - chemmacros is now organized in separate modules + which either are preloaded or can be loaded by the + user with \usechemmodule + - various changes, see + http://www.mychemistry.eu/2015/06/chemmacros-development/ + and the manual section 3.4. Upgrading from version < 5.0 + for details diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty new file mode 100644 index 00000000000..d1316031749 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros4.sty @@ -0,0 +1,4100 @@ +% -------------------------------------------------------------------------- +% the CHEMMACROS package +% +% comprehensive support for typesetting chemistry documents +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\RequirePackage{ expl3 , xparse , l3keys2e } +\def\chemmacros@version{4.7a} +\def\chemmacros@date{2015/08/16} + +\ExplSyntaxOn +\ProvidesExplPackage + {chemmacros4} + {\chemmacros@date} + {\chemmacros@version} + {\c_chemmacros_info_tl \c_space_tl (CN)} + +% -------------------------------------------------------------------------- +% variants of kernel commands: +\cs_generate_variant:Nn \prop_if_in:NnTF { NV , Nx } +\cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx } +\cs_generate_variant:Nn \prop_get:NnNTF { NV } +\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV } +\cs_generate_variant:Nn \tl_if_eq:nnTF { V } +\cs_generate_variant:Nn \tl_const:cn { cV } + +% -------------------------------------------------------------------------- +% load required packages +% the technical ones: +\RequirePackage { environ , scrlfile , etoolbox , translations } +% related to other topics like mathematics or graphics: +\RequirePackage { xfrac , siunitx , tikz, mathtools , bm } +% other packages of this bundle -- ghsystem is not loaded here but at the end +% of the preamble depending on a package option: +\RequirePackage { chemformula , chemgreek } +% TikZ libraries (the don't like expl3 syntax): +\ExplSyntaxOff +\usetikzlibrary{calc,arrows} +\ExplSyntaxOn + +% -------------------------------------------------------------------------- +% boolean variables for the package options +\bool_new:N \l__chemmacros_xspace_bool +\bool_set_true:N \l__chemmacros_xspace_bool + +\bool_new:N \l__chemmacros_circled_bool +\bool_set_true:N \l__chemmacros_circled_bool +\bool_new:N \l__chemmacros_circled_formal_bool +\bool_set_true:N \l__chemmacros_circled_formal_bool +\bool_new:N \l__chemmacros_circled_chem_bool +\bool_set_true:N \l__chemmacros_circled_chem_bool + +\bool_new:N \l__chemmacros_EZ_cool_bool +\bool_new:N \l__chemmacros_Nu_mathspec_bool +\bool_new:N \l__chemmacros_chemstyle_bool +\bool_new:N \l__chemmacros_hyperref_bool +\bool_new:N \l__chemmacros_varioref_bool +\bool_new:N \l__chemmacros_chemfig_bool +\bool_new:N \l__chemmacros_ghsystem_bool +% \bool_set_true:N \l__chemmacros_ghsystem_bool + +\bool_new:N \l__chemmacros_iupac_restricted_bool +\bool_new:N \l__chemmacros_iupac_strict_bool +\bool_new:N \l__chemmacros_in_document_bool + +\AtBeginDocument + { + \bool_set_true:N \l__chemmacros_in_document_bool + \@ifpackageloaded { chemstyle } + { \bool_set_true:N \l__chemmacros_chemstyle_bool } + { \bool_set_false:N \l__chemmacros_chemstyle_bool } + \@ifpackageloaded { varioref } + { \bool_set_true:N \l__chemmacros_varioref_bool } + { \bool_set_false:N \l__chemmacros_varioref_bool } + \@ifpackageloaded { hyperref } + { \bool_set_true:N \l__chemmacros_hyperref_bool } + { \bool_set_false:N \l__chemmacros_hyperref_bool } + \@ifpackageloaded { chemfig } + { \bool_set_true:N \l__chemmacros_chemfig_bool } + { \bool_set_false:N \l__chemmacros_chemfig_bool } + } + +% -------------------------------------------------------------------------- +% warning / error messages +\msg_new:nnnn { chemmacros } { language-not-defined } + { The~ language~ `#1'~ is~ not~ defined~ by~ chemmacros. } + { + You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~ + `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~ + Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language. + } + +\msg_new:nnnn { chemmacros } { already-defined } + { The~ command~ #1~ is~ already~ defined. } + { + The~ command~ #1~ has~ already~ been~ otherwise.~ chemmacros~ also~ tries~ + to~ define~ it~ and~ fails.~ + } + +\msg_new:nnnn { chemmacros } { not-defined } + { The~ command~ #1~ is~ not~ defined,~ yet. } + { + The~ command~ #1~ is~ not~ defined,~ yet.~ chemmacros~ tries~ to~ + redefine~ it~ and~ fails.~ + } + +\msg_new:nnnn { chemmacros } { option-deprecated } + { The~ option~ `#1'~ is~ deprecated.~ I~ will~ ignore~ it. } + { + The~ package~ option~ `#1'~ is~ deprecated~ and~ not~ used~ by~ + chemmacros~ any~ more.~ It~ will~ therefore~ simply~ be~ ignored. + } + +\msg_new:nnnn { chemmacros } { command-deprecated } + { + The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~ + \token_to_str:N #2 \c_space_tl instead. + } + { + The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~ + \token_to_str:N #2 \c_space_tl instead. + } + +\msg_new:nnnn { chemmacros } { command-dropped } + { + The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~ + sorry. + } + { + The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~ + sorry. + } + +\msg_new:nnnn { chemmacros } { new-particle } + { + The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ + defined. + } + { + You've~ tried~ to~ define~ a~ particle~ with~ \token_to_str:N + \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1 + \c_space_tl already~ exists.~ Please~ choose~ another~ name. + } + +\msg_new:nnnn { chemmacros } { renew-particle } + { The~ particle~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } + { + You've~ tried~ to~ renew~ the~ particle~ \token_to_str:N #1 ,~ but~ it~ + doesn't~ exist. + } + +\msg_new:nnnn { chemmacros } { new-latin } + { + The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ + defined. + } + { + You've~ tried~ to~ define~ a~ latin~ phrase~ with~\token_to_str:N + \NewChemLatin ,~ but~ the~ command~ sequence~ \token_to_str:N #1 + \c_space_tl already~ exists.~ Please~ choose~ another~ name. + } + +\msg_new:nnnn { chemmacros } { renew-latin } + { The~ latin~ phrase \token_to_str:N #1 \c_space_tl is~ not~ defined. } + { + You've~ tried~ to~ renew~ the~ latin~ phrase~ \token_to_str:N #1 ,~ but~ + it~ doesn't~ exist. + } + +\msg_new:nnnn { chemmacros } { new-nmr } + { + The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ + defined. + } + { + You've~ tried~ to~ define~ a~ NMR~ command~ with~\token_to_str:N + \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1 + \c_space_tl already~ exists.~ Please~ choose~ another~ name. + } + +\msg_new:nnnn { chemmacros } { renew-nmr } + { The~ NMR~ command~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } + { + You've~ tried~ to~ renew~ the~ NMR~ command~ \token_to_str:N #1 ,~ but~ + it~ doesn't~ exist. + } + +\msg_new:nnnn { chemmacros } { new-phase } + { + The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ + defined. + } + { + You've~ tried~ to~ define~ a~ phase~ with~ \token_to_str:N + \NewChemPhase ,~ but~ the~ command~ sequence~ \token_to_str:N #1 + \c_space_tl already~ exists.~ Please~ choose~ another~ name. + } + +\msg_new:nnnn { chemmacros } { renew-phase } + { The~ phase~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } + { + You've~ tried~ to~ renew~ the~ phase~ \token_to_str:N #1 ,~ but~ it~ + doesn't~ exist. + } + +\msg_new:nnnn { chemmacros } { new-iupac } + { + The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ already~ + defined. + } + { + You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~ + \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~ + \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~ + or~ use~ \token_to_str:N \RenewChemIUPAC . + } + +\msg_new:nnnn { chemmacros } { renew-iupac } + { + The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ not~ + defined. + } + { + You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~ + it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl + instead. + } + +\msg_new:nnnn { chemmacros } { let-iupac } + { + The~ iupac~ naming~ command~ \token_to_str:N #2 \c_space_tl is~ not~ + defined. + } + { + You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~ + iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~ + Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~ + \token_to_str:N #2 \c_space_tl first. + } + +\msg_new:nnnn { chemmacros } { ox } + { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . } + { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . } + +\msg_new:nnnn { chemmacros } { OX } + { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . } + { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . } + +\msg_new:nnnn { chemmacros } { redox } + { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . } + { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . } + +\msg_new:nnnn { chemmacros } { chemfig } + { + You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~ + \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~ + properly~ \msg_line_context: . + } + { + You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~ + \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~ + properly~ \msg_line_context: . + } + +\msg_new:nnnn { chemmacros } { new-state } + { + The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl + already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState + \c_space_tl to~ alter~ it~ \msg_line_context: . + } + { + The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl + already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState + \c_space_tl to~ alter~ it~ \msg_line_context: . + } + +\msg_new:nnnn { chemmacros } { renew-state } + { + The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl + isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N + \NewChemState \c_space_tl to~ create~ it~ \msg_line_context: . + } + { + The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl + isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N + \NewChemState \c_space_tl to~ create ~it~ \msg_line_context: . + } + +\msg_new:nnn { chemmacros } { state-syntax } + { + You're~ using~ a~ no~ longer~ recommended~ syntax~ to~ (re-)define~ a~ + state~ variable~ \msg_line_context: .~ This~ syntax~ may~ deprecate~ and~ + be~ removed~ in~ the~ future. + } + +% declare an option as deprecated: +\cs_new_protected:Npn \chemmacros_option_deprecated:n #1 + { \msg_warning:nnn { chemmacros } { option-deprecated } { #1 } } + +% define a deprecated command with hints to the corresponding new one: +\cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2 + { + \cs_set_protected:Npn #1 + { + \msg_warning:nnxx { chemmacros } { command-deprecated } + { #1 } { #2 } + #2 + } + } + +\NewDocumentCommand \DeclareChemDeprecated { mm } + { \chemmacros_define_deprecated:NN #1 #2 } + +% define a command as dropped! +\cs_new_protected:Npn \chemmacros_define_dropped:N #1 + { + \cs_set_protected:Npn #1 + { \msg_error:nnn { chemmacros } { command-dropped } { #1 } } + } + +\NewDocumentCommand \DeclareChemDropped { m } + { \chemmacros_define_dropped:N #1 } + +% -------------------------------------------------------------------------- +% temporary variables +\tl_new:N \l__chemmacros_tmpa_tl +\tl_new:N \l__chemmacros_tmpb_tl +\int_new:N \l__chemmacros_tmpa_int +\box_new:N \l__chemmacros_tmpa_box + +% -------------------------------------------------------------------------- +% language settings: +\bool_new:N \l__chemmacros_language_auto_bool +\bool_set_true:N \l__chemmacros_language_auto_bool +% this token list will hold the chosen language for chemmacros; since the +% language is either chosen automatically or by option it is only available at +% begin document +\tl_new:N \l_chemmacros_language_tl +\tl_set:Nn \l_chemmacros_language_tl { english } +\tl_new:N \l__chemmacros_current_language_tl + +% translate the key #1 +\cs_new:Npn \chemmacros_translate:n #1 + { + \bool_if:NTF \l__chemmacros_language_auto_bool + { \GetTranslation{#1} } + { \GetTranslationFor{\l_chemmacros_language_tl}{#1} } + } + +\AtBeginDocument{ + \bool_if:NTF \l__chemmacros_language_auto_bool + { + \tl_set:Nx \l_chemmacros_language_tl + { \@trnslt@language{\@trnslt@current@language} } + } + { + \tl_set_eq:NN + \l_chemmacros_language_tl + \l__chemmacros_current_language_tl + } +} + +% -------------------------------------------------------------------------- +% package options +% circled => circle charges +% detect-bold => behaviour when font series bold +% EZ => cool or chemmacros version of \E +% german => change pKA => pKS etc +% iupac => behaviour of nomenclature commands +% ngerman => an alias :) +% ghsystem => load ghsystem or don't +% method => use `chemformula' or `mhchem' +% strict => errors or warnings +% synchronize => let particles et.al. adapt chemformula's font selection +% ugreek => behaviour of \chemDelta, \chemalpha, ... +% version=1 => compatibility for documents set with v1.* +% xspace => add an \xspace after a whole bunch of macros + +% this boolean has to be public since the other packages of the bundle may +% want to know its value + +\bool_new:N \l__chemmacros_detect_bold_bool +\bool_set_true:N \l__chemmacros_detect_bold_bool + +\bool_new:N \l__chemmacros_option_greek_set_bool +\bool_new:N \l__chemmacros_use_upgreek_bool +\bool_new:N \l__chemmacros_use_textgreek_bool +\bool_new:N \l__chemmacros_use_kpfonts_bool +\bool_new:N \l__chemmacros_use_newtx_bool + +\cs_new:Npn \chemmacros_inner_font: {} + +\keys_define:nn { chemmacros / option } + { + compatibility .code:n = , + bpchem .code:n = \chemmacros_option_deprecated:n { bpchem } , + circletype .choice: , + circletype / math .code:n = + { \bool_set_false:N \l__chemmacros_circled_chem_bool } , + circletype / chem .code:n = + { \bool_set_true:N \l__chemmacros_circled_chem_bool } , + circletype .default:n = chem , + circled .choice: , + circled / none .code:n = + { + \bool_set_false:N \l__chemmacros_circled_bool + \bool_set_false:N \l__chemmacros_circled_formal_bool + } , + circled / formal .code:n = + { + \bool_set_true:N \l__chemmacros_circled_bool + \bool_set_true:N \l__chemmacros_circled_formal_bool + } , + circled / all .code:n = + { + \bool_set_true:N \l__chemmacros_circled_bool + \bool_set_false:N \l__chemmacros_circled_formal_bool + } , + circled .default:n = all , + detect-bold .code:n = \chemmacros_option_deprecated:n { detect-bold } , + EZ .code:n = \chemmacros_option_deprecated:n { EZ } , + german .code:n = + \tl_set:Nn \l__chemmacros_current_language_tl { german } , + ngerman .code:n = + \tl_set:Nn \l__chemmacros_current_language_tl { ngerman } , + ghsystem .bool_set:N = \l__chemmacros_ghsystem_bool , + ghsystem .default:n = true , + iupac .choice: , + iupac / restricted .code:n = + \bool_set_true:N \l__chemmacros_iupac_restricted_bool + \bool_set_false:N \l__chemmacros_iupac_strict_bool , + iupac / auto .code:n = + \bool_set_false:N \l__chemmacros_iupac_restricted_bool + \bool_set_false:N \l__chemmacros_iupac_strict_bool , + iupac / strict .code:n = + \bool_set_false:N \l__chemmacros_iupac_restricted_bool + \bool_set_true:N \l__chemmacros_iupac_strict_bool , + language .code:n = + \tl_if_eq:nnTF { #1 } { auto } + { \bool_set_true:N \l__chemmacros_language_auto_bool } + { + \bool_set_false:N \l__chemmacros_language_auto_bool + \tl_set:Nn \l__chemmacros_current_language_tl { #1 } + } , + method .choice: , + method / chemformula .code:n = + \chemmacros_option_deprecated:n { method } , + method / mhchem .code:n = + \chemmacros_option_deprecated:n { method } , + Nu .choice: , + Nu / mathspec .code:n = + \bool_set_true:N \l__chemmacros_Nu_mathspec_bool , + Nu / chemmacros .code:n = + \bool_set_false:N \l__chemmacros_Nu_mathspec_bool , + strict .code:n = + \chemmacros_option_deprecated:n { strict } , + synchronize .choice: , + synchronize / true .code:n = + \cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: , + synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} , + synchronize .default:n = true , + greek .choice: , + greek / upgreek .code:n = + \chemgreek_activate_mapping:n { upgreek } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / textgreek .code:n = + \chemgreek_activate_mapping:n { textgreek } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / kpfonts .code:n = + \chemgreek_activate_mapping:n { kpfonts } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / newtx .code:n = + \chemgreek_activate_mapping:n { newtx } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / mathdesign .code:n = + \chemgreek_activate_mapping:n { mathdesign } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / fourier .code:n = + \chemgreek_activate_mapping:n { fourier } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / textalpha .code:n = + \chemgreek_activate_mapping:n { textalpha } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / math .code:n = + \chemgreek_activate_mapping:n { default } + \bool_set_true:N \l__chemmacros_option_greek_set_bool , + greek / auto .code:n = + \bool_set_false:N \l__chemmacros_option_greek_set_bool , + greek .default:n = auto , + upgreek .code:n = \chemmacros_option_deprecated:n { upgreek } , + version .code:n = \chemmacros_option_deprecated:n { version } , + cmversion .code:n = \chemmacros_option_deprecated:n { cmversion } , + cmversion .choice: , + xspace .bool_set:N = \l__chemmacros_xspace_bool , + xspace .default:n = true + } + + + +\ProcessKeysOptions { chemmacros / option } + +% -------------------------------------------------------------------------- +% set up a few things: +% - is `ghsystem' requested? +% - do we need `xspace'? +% - what about the greek letters? + +\seq_new:N \l__chemmacros_greek_packages_seq +\prop_new:N \l__chemmacros_greek_mapping_prop + +\cs_new_protected:Npn \chemmacros_add_greek_package_mapping:nn #1#2 + { + \seq_put_right:Nn \l__chemmacros_greek_packages_seq {#1} + \prop_put:Nnn \l__chemmacros_greek_mapping_prop {#1} {#2} + } + +\cs_generate_variant:Nn \chemgreek_activate_mapping:n { V } + +\cs_new_protected:Npn \__chemmacros_select_greek_mapping:n #1 + { + \bool_if:NF \l__chemmacros_option_greek_set_bool + { + \@ifpackageloaded { #1 } + { + \prop_get:NnN + \l__chemmacros_greek_mapping_prop + { #1 } + \l__chemmacros_tmpa_tl + \chemgreek_activate_mapping:V \l__chemmacros_tmpa_tl + \bool_set_true:N \l__chemmacros_option_greek_set_bool + \seq_map_break: + } + { } + } + } + +\chemmacros_add_greek_package_mapping:nn {upgreek} {upgreek} +\chemmacros_add_greek_package_mapping:nn {textgreek} {textgreek} +\chemmacros_add_greek_package_mapping:nn {mathdesign} {mathdesign} +\chemmacros_add_greek_package_mapping:nn {kpfonts} {kpfonts} +\chemmacros_add_greek_package_mapping:nn {newtxmath} {newtx} +\chemmacros_add_greek_package_mapping:nn {fourier} {fourier} +\chemmacros_add_greek_package_mapping:nn {textalpha} {textalpha} + +\AtEndPreamble + { + \bool_if:NT \l__chemmacros_ghsystem_bool + { \RequirePackage { ghsystem } } + \bool_if:NT \l__chemmacros_xspace_bool + { \RequirePackage { xspace } } + \seq_map_function:NN + \l__chemmacros_greek_packages_seq + \__chemmacros_select_greek_mapping:n + } + +\cs_new_protected:Npn \chemmacros_xspace: + { \bool_if:NT \l__chemmacros_xspace_bool { \xspace } } + +% -------------------------------------------------------------------------- +% TikZ drawings - helper macros +\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2 + { \tikzpicture[#1] #2 \endtikzpicture } +\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { fn,xn } + +\cs_new_protected:Npn \chemmacros_tikz_draw:n #1 + { \draw[#1] } +\cs_generate_variant:Nn \chemmacros_tikz_draw:n { f,x } + +\cs_new_protected:Npn \chemmacros_tikz_node:n #1 + { \node[#1] } +\cs_generate_variant:Nn \chemmacros_tikz_node:n { f,x } + +\cs_new_protected:Npn \chemmacros_tikz_shade:n #1 + { \shade[#1] } +\cs_generate_variant:Nn \chemmacros_tikz_shade:n { f,x } + +\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1 + { \shadedraw[#1] } +\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { f,x } + +\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 + { node[#1] } +\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { f,x } + +% -------------------------------------------------------------------------- +% a few general functions: +\cs_new_eq:NN \chemmacros_leave_vmode: \chemformula_leave_vmode: +\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D +\cs_new_eq:NN \chemmacros_nobreak: \chemformula_nobreak: +\cs_new_eq:NN \chemmacros_allow_break: \chemformula_allow_break: +\cs_new_eq:NN \chemmacros_skip_nobreak:N \chemformula_skip_nobreak:N +\cs_new:Npn \chemmacros_remove_backslash:N #1 + { \exp_after:wN \use_none:n \token_to_str:N #1 } + +\prg_new_protected_conditional:Npnn \chemmacros_if_is_cs:n #1 { T,F,TF } + { + \tl_set:Nx \l__chemmacros_tmpa_tl { \token_if_cs:NTF #1 { } { x } } + \tl_if_blank:VTF \l__chemmacros_tmpa_tl + { \prg_return_true: } + { \prg_return_false: } + } + +% detection and handling of bold face: +\prg_new_protected_conditional:Npnn \chemmacros_if_bold: { T,F,TF } + { + \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series + { \prg_return_true: } + { \prg_return_false: } + } + +\seq_new:N \l__chemmacros_if_bf_seq + +\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , } + { + b , bc , bm , bx , bux , + eb , ebc , ebx , mb , + sb , sbc , sbx , + ub , ubc , ubx + } + +\cs_new_protected:Npn \chemmacros_bm:n #1 + { + \bool_if:NTF \l__chemmacros_detect_bold_bool + { \bm { #1 } } + { #1 } + } + +\cs_new_protected:Npn \chemmacros_bf:n #1 + { + \bool_if:NTF \l__chemmacros_detect_bold_bool + { { \normalfont \bfseries #1 } } + { { \normalfont #1 } } + } + +\cs_new_protected:Npn \chemmacros_detect_bold:n #1 + { + \chemmacros_if_bold:TF + { + \mode_if_math:TF + { \chemmacros_bm:n { #1 } } + { \chemmacros_bf:n { #1 } } + } + { #1 } + } + +% --------------------------------------------------------------------------- +% transition state symbol +\cs_new_protected:Npn \__chemmacros_transition_state: + { + \text + { + \skip_horizontal:n { .1ex } + \hbox_overlap_right:n + { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } } + \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } } + \rule [ .85ex ] { 1.3ex } { .05ex } + \skip_horizontal:n { .1ex } + } + } + +\cs_new_protected:Npn \chemmacros_transition_state: + { + \ensuremath + { + \mathchoice + { \displaystyle } + { \textstyle } + { \scriptstyle } + { \scriptscriptstyle } + \__chemmacros_transition_state: + } + } + +% \DeclareDocumentCommand? +\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state: + +% -------------------------------------------------------------------------- +% let's make use of `chemformula' inside some of `chemmacros' commands: +\cs_new_protected:Nn \chemmacros_atom:n + { + \mode_if_math:TF + { \text { \chemmacros_inner_font: #1 } } + { \group_begin: \chemmacros_inner_font: #1 \group_end: } + } +\cs_generate_variant:Nn \chemmacros_atom:n { V } + +\cs_new_protected:Npn \chemmacros_text:n #1 + { \mode_if_math:TF { \text { #1 } } { #1 } } + +\tl_new:N \l__chemmacros_chemformula_tl + +\cs_new_protected:Npn \chemmacros_chemformula:n #1 + { + \group_begin: + \cs_set_eq:NN \chemformula_font_inner: \chemmacros_inner_font: + \chemformula_chcpd:nn {} { #1 } + \group_end: + } +\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V } + +% -------------------------------------------------------------------------- +% particles, charges +\NewDocumentCommand \NewChemParticle { mm } + { + \cs_if_free:NTF #1 + { \chemmacros_define_particle:Nn #1 { #2 } } + { \msg_error:nnn { chemmacros } { new-particle } { #1 } } + } + +\NewDocumentCommand \RenewChemParticle { mm } + { + \cs_if_free:NTF #1 + { \msg_error:nnn { chemmacros } { renew-particle } { #1 } } + { \chemmacros_define_particle:Nn #1 { #2 } } + } + +\NewDocumentCommand \DeclareChemParticle { mm } + { \chemmacros_define_particle:Nn #1 { #2 } } + +\cs_new_protected:Nn \chemmacros_define_particle:Nn + { + \cs_set_protected:Npn #1 + { + \chemformula_chcpd:nn {} { #2 } + \chemmacros_xspace: + } + } + +\NewChemParticle \el { e- } +\NewChemParticle \prt { p+ } +\NewChemParticle \ntr { n^0 } + +% -------------------------------------------------------------------------- +% charges +% circled charge signs: they are defined in the `chemformula' module: +% use directly: + +\cs_new_protected:Npn \fplus { { \chemformula_fplus: } } +\cs_new_protected:Npn \fminus { { \chemformula_fminus: } } + +% change output depending on circled-option +\cs_new_eq:NN \chemmacros_plus: \chemformula_plus: +\cs_new_eq:NN \chemmacros_minus: \chemformula_minus: + +\cs_new_protected:Npn \chemmacros_formal_plus: + { + \group_begin: + \bool_set_true:N \l_chemformula_formal_charges_bool + \chemformula_plus: + \group_end: + } + +\cs_new_protected:Npn \chemmacros_formal_minus: + { + \group_begin: + \bool_set_true:N \l_chemformula_formal_charges_bool + \chemformula_minus: + \group_end: + } + +\cs_new_protected:Npn \chemmacros_charge:n #1 + { + \chemformula_superscript:n + { \chemmacros_detect_bold:n { #1 } } + } + +\keys_define:nn { chemmacros / charges } + { append .code:n = \chemmacros_option_deprecated:n { append } } + +\NewDocumentCommand \mch { o } + { + \IfNoValueTF { #1 } + { \chemmacros_charge:n { \chemmacros_minus: } } + { \chemmacros_charge:n { #1 \chemmacros_minus: } } + } + +\NewDocumentCommand \pch { o } + { + \IfNoValueTF { #1 } + { \chemmacros_charge:n { \chemmacros_plus: } } + { \chemmacros_charge:n { #1 \chemmacros_plus: } } + } + +\NewDocumentCommand \fmch { o } + { + \IfNoValueTF { #1 } + { \chemmacros_charge:n { \chemmacros_formal_minus: } } + { \chemmacros_charge:n { #1 \chemmacros_formal_minus: } } + } + +\NewDocumentCommand \fpch { o } + { + \IfNoValueTF { #1 } + { \chemmacros_charge:n { \chemmacros_formal_plus: } } + { \chemmacros_charge:n { #1 \chemmacros_formal_plus: } } + } + +\tl_new:N \l__chemmacros_partial_charge_format_tl +\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny } + +\cs_new_protected:Npn \delm + { + \mbox { + \l__chemmacros_partial_charge_format_tl + \c_math_toggle_token \delta \chemmacros_minus: \c_math_toggle_token + } + \chemmacros_xspace: + } +\cs_new_protected:Npn \delp + { + \mbox { + \l__chemmacros_partial_charge_format_tl + \c_math_toggle_token \delta \chemmacros_plus: \c_math_toggle_token + } + \chemmacros_xspace: + } +\cs_new_protected:Npn \fdelm + { + \mbox { + \l__chemmacros_partial_charge_format_tl + \c_math_toggle_token \delta \chemmacros_formal_minus: \c_math_toggle_token + } + \chemmacros_xspace: + } +\cs_new_protected:Npn \fdelp + { + \mbox { + \l__chemmacros_partial_charge_format_tl + \c_math_toggle_token \delta \chemmacros_formal_plus: \c_math_toggle_token + } + \chemmacros_xspace: + } + +\cs_new_protected:Npn \scrm + { \ensuremath { \scriptstyle \chemmacros_minus: } } +\cs_new_protected:Npn \scrp + { \ensuremath { \scriptstyle \chemmacros_plus: } } +\cs_new_protected:Npn \fscrm + { \ensuremath { \scriptstyle \chemmacros_formal_minus: } } +\cs_new_protected:Npn \fscrp + { \ensuremath { \scriptstyle \chemmacros_formal_plus: } } +\cs_new_protected:Npn \fsscrm + { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } } +\cs_new_protected:Npn \fsscrp + { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } } + +\keys_define:nn { chemmacros / charges } + { + partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl + } + +% -------------------------------------------------------------------------- +% ions, molecules +% proton, hydroxide, hydronium/oxonium, water, nucleophile, electrophile +\NewChemParticle \Hpl { H+ } +\NewChemParticle \Hyd { OH- } +\NewChemParticle \HtO { H3O+ } +\NewChemParticle \El { E+ } +\NewChemParticle \water { H2O } + +\NewDocumentCommand \chemmacros_Nu:w { o } + { + \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } } + \bool_if:NTF \l__chemmacros_particle_elpair_bool + { \chemmacros_elpair:n { Nu } \mch } + { \chemmacros_chemformula:n { Nu- } } + \chemmacros_xspace: + } + +\AtBeginDocument + { + \bool_if:NTF \l__chemmacros_Nu_mathspec_bool + { \cs_set_eq:NN \Nuc \chemmacros_Nu:w } + { \cs_set_eq:NN \Nu \chemmacros_Nu:w } + } + +\cs_new_protected:Npn \chemmacros_ba: + { + \bool_if:NTF \l__chemmacros_particle_elpair_bool + { \chemmacros_elpair:n { ba } \mch } + { \chemmacros_chemformula:n { ba- } } + \chemmacros_xspace: + } + +\NewDocumentCommand \ba { o } + { + \group_begin: + \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } } + \chemmacros_ba: + \group_end: + } + +\cs_new_protected:Npn \chemmacros_elpair:n #1 + { + \bool_if:NTF \l__chemmacros_chemfig_bool + { + \bool_if:NTF \l__chemmacros_elpair_dots_bool + { \chlewis { 0: } { #1 } } + { \chlewis { 0| } { #1 } } +% { { \chemmacros_inner_font: #1 \chlewis { 0=| } { \vphantom { #1 } } } } + } + { + \msg_error:nnn { chemmacros } { chemfig } { #1 } + \chemmacros_atom:n { #1 } + } + } + +\bool_new:N \l__chemmacros_particle_elpair_bool +\bool_new:N \l__chemmacros_elpair_dots_bool + +\keys_define:nn { chemmacros / particle } + { + elpair .choice: , + elpair / false .code:n = + { \bool_set_false:N \l__chemmacros_particle_elpair_bool } , + elpair / dots .code:n = + { + \bool_set_true:N \l__chemmacros_particle_elpair_bool + \bool_set_true:N \l__chemmacros_elpair_dots_bool + } , + elpair / dash .code:n = + { + \bool_set_true:N \l__chemmacros_particle_elpair_bool + \bool_set_false:N \l__chemmacros_elpair_dots_bool + } , + elpair .default:n = dots + } + +% -------------------------------------------------------------------------- +% IUPAC +\prop_new:N \l__chemmacros_iupac_prop + +\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl + { \msg_error:nnn { chemmacros } { new-iupac } { #1 } } + { + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + { #2 } + } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + { #2 } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl + { + \prop_put:NVn \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + { #2 } + } + { \msg_error:nnn { chemmacros } { renew-iupac } { #1 } } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \tl_set:Nx \l__chemmacros_tmpb_tl + { \chemmacros_remove_backslash:N #2 } + \prop_get:NVNTF \l__chemmacros_iupac_prop + \l__chemmacros_tmpb_tl + \l__chemmacros_tmpc_tl + { + \prop_put:NVV \l__chemmacros_iupac_prop + \l__chemmacros_tmpa_tl + \l__chemmacros_tmpc_tl + } + { \msg_error:nnnn { chemmacros } { let-iupac } { #1 } { #2 } } + \chemmacros_make_iupac: + } + +\cs_new_protected:Npn \chemmacros_define_deprecated_iupac:NN #1#2 + { + \chemmacros_define_iupac:Nn #1 + { + \msg_warning:nnnn { chemmacros } { command-deprecated } + { #1 } { #2 } + #2 + } + } + + +\cs_new_protected:Npn \chemmacros_make_iupac: + { + \bool_if:NT \l__chemmacros_in_document_bool + { + \bool_if:NTF \l__chemmacros_inside_iupac_bool + { + \prop_map_inline:Nn \l__chemmacros_iupac_prop + { \cs_set_protected:cpn { ##1 } { ##2 } } + } + { + \bool_if:NF \l__chemmacros_iupac_restricted_bool + { + \bool_if:NTF \l__chemmacros_iupac_strict_bool + { + \prop_map_inline:Nn \l__chemmacros_iupac_prop + { \cs_set_protected:cpn { ##1 } { ##2 } } + } + { + \prop_map_inline:Nn \l__chemmacros_iupac_prop + { + \cs_if_exist:cF { ##1 } + { \cs_set_protected:cpn { ##1 } { ##2 } } + } + } + } + } + } + } + +\AtBeginDocument { \chemmacros_make_iupac: } + +\NewDocumentCommand \DeclareChemIUPAC { mm } + { \chemmacros_define_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \NewChemIUPAC { mm } + { \chemmacros_new_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \RenewChemIUPAC { mm } + { \chemmacros_renew_iupac:Nn #1 { #2 } } + +\NewDocumentCommand \LetChemIUPAC { mm } + { \chemmacros_let_iupac:NN #1 #2 } + +\NewDocumentCommand \DeprecateChemIUPAC { mm } + { \chemmacros_define_deprecated_iupac:NN #1 #2 } + +% stereo descriptors and other nomenclature commands +% Cahn-Ingold-Prelog +\dim_new:N \l__chemmacros_cip_kern_dim +\dim_set:Nn \l__chemmacros_cip_kern_dim { .075em } + +\keys_define:nn { chemmacros / iupac } + { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim } + +\NewDocumentCommand \cip { m } + { \chemmacros_cip:n { #1 } } + +\cs_new_protected:Npn \chemmacros_cip:n #1 + { ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) } + +\DeprecateChemIUPAC \Rcip \rectus +\DeprecateChemIUPAC \Scip \sinister + +\NewChemIUPAC \rectus { \cip { R } } +\NewChemIUPAC \sinister { \cip { S } } + +\LetChemIUPAC \R \rectus +\LetChemIUPAC \S \sinister + +% TikZ needs : to be other +\ExplSyntaxOff +\protected\def\chemmacros@sconf#1% + {% + \begingroup + \tikz[baseline,text height=1.5ex,text depth=.25ex] + { + \node[anchor=base] (chemmacros@@Sconf) {#1} ; + \draw[->,thick,rotate=90] + ($(chemmacros@@Sconf.center)+(20:.8em)$) arc (20:340:.8em); + }% + \endgroup + } + +\protected\def\chemmacros@rconf#1% + {% + \begingroup + \tikz[baseline,text height=1.5ex,text depth=.25ex] + { + \node[anchor=base] (chemmacros@@Rconf) {#1} ; + \draw[<-,thick,rotate=90] + ($(chemmacros@@Rconf.center)+(20:.8em)$) arc (20:340:.8em) ; + }% + \endgroup + } +\ExplSyntaxOn + +\NewDocumentCommand \Sconf { O{S} } { \chemmacros@sconf { #1 } } +\NewDocumentCommand \Rconf { O{R} } { \chemmacros@rconf { #1 } } + +% E(ntgegen)/Z(usammen) +\NewChemIUPAC \entgegen { \cip { E } } +\NewChemIUPAC \zusammen { \cip { Z } } + +\LetChemIUPAC \E \entgegen +\LetChemIUPAC \Z \zusammen + +% cis/trans +\NewChemIUPAC \cis { \textit { cis } } +\NewChemIUPAC \trans { \textit { trans } } + +% fac/mer +\NewChemIUPAC \fac { \textit { fac } } +\NewChemIUPAC \mer { \textit { mer } } + +% tert +\NewChemIUPAC \tert { \textit { tert } } + +% Fischer +\NewChemIUPAC \dexter { \textsc { d } } +\NewChemIUPAC \laevus { \textsc { l } } + +\LetChemIUPAC \D \dexter +\LetChemIUPAC \L \laevus + +% ortho/meta/para +\NewChemIUPAC \ortho { \textit { o } } +\NewChemIUPAC \meta { \textit { m } } +\NewChemIUPAC \para { \textit { p } } + +% syn/anti +\NewChemIUPAC \syn { \textit { syn } } +\NewChemIUPAC \anti { \textit { anti } } + +% coordination chemistry +\bool_new:N \l__chemmacros_bridge_super_bool + +\keys_define:nn { chemmacros / iupac } + { + bridge-number .choice: , + bridge-number / sub .code:n = + \bool_set_false:N \l__chemmacros_bridge_super_bool , + bridge-number / super .code:n = + \bool_set_true:N \l__chemmacros_bridge_super_bool , + coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool , + coord-use-hyphen .default:n = true + } + +\cs_new_protected:Npn \chemformula_hapto:n #1 + { + \chemeta \chemformula_superscript:n { #1 } + \bool_if:NT \l__chemmacros_coord_use_hyphen_bool + { \chemmacros_break_point_hyphen: } + } + +\cs_new_protected:Npn \chemformula_dento:n #1 + { + \chemkappa \chemformula_superscript:n { #1 } + \bool_if:NT \l__chemmacros_coord_use_hyphen_bool + { \chemmacros_break_point_hyphen: } + } + +\cs_new_protected:Npn \chemformula_bridge:n #1 + { + \chemmu + \tl_if_blank:nF { #1 } + { + \bool_if:NTF \l__chemmacros_bridge_super_bool + { \chemformula_superscript:n { #1 } } + { \chemformula_subscript:n { #1 } } + } + \bool_if:NT \l__chemmacros_coord_use_hyphen_bool + { \chemmacros_break_point_hyphen: } + } + +\NewChemIUPAC \hapto { \chemformula_hapto:n } +\NewChemIUPAC \dento { \chemformula_dento:n } +\NewChemIUPAC \bridge { \chemformula_bridge:n } + +% attachments to heteroatoms / added hydrogen +\NewChemIUPAC \hydrogen { \textit { H } } +\NewChemIUPAC \oxygen { \textit { O } } +\NewChemIUPAC \nitrogen { \textit { N } } +\NewChemIUPAC \sulfur { \textit { S } } +\NewChemIUPAC \phosphorus { \textit { P } } + +\LetChemIUPAC \H \hydrogen +\LetChemIUPAC \O \oxygen +\LetChemIUPAC \N \nitrogen +\LetChemIUPAC \Sf \sulfur +\LetChemIUPAC \P \phosphorus + +% language specific settings +\AtBeginDocument + { + \bool_if:NT \l__chemmacros_italian_bool + { + \NewChemIUPAC \sin { \textit { sin } } + \NewChemIUPAC \ter { \textit { ter } } + } + } + +% greek letters +\NewChemIUPAC \a { \chemalpha } +\NewChemIUPAC \b { \chembeta } +\NewChemIUPAC \g { \chemgamma } +\NewChemIUPAC \d { \chemdelta } +\NewChemIUPAC \k { \chemkappa } +\NewChemIUPAC \m { \chemmu } +\NewChemIUPAC \n { \chemeta } +\NewChemIUPAC \w { \chemomega } + +% \iupac (basically the same as bpchem's \IUPAC) +% - allows multiple breaking points as compound names can get really long and +% especially in multicolumn documents can span more than two lines +% - add a (very) little space before the hyphen and a little negative space +% after it +% - add a little space at breaking points if not broken +% - enables all naming commands regardless if they're definied otherwise or not +\cs_new_protected:Nn \chemmacros_allow_hyphens: + { + \chemmacros_nobreak: + \skip_horizontal:N \c_zero_dim + } + +\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim +\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em } +\dim_new:N \l__chemmacros_iupac_hyphen_post_dim +\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em } +\dim_new:N \l__chemmacros_iupac_break_dim +\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em } + +\keys_define:nn { chemmacros / iupac } + { + hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim , + hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim , + break-space .dim_set:N = \l__chemmacros_iupac_break_dim + } + +\cs_new_protected:Nn \chemmacros_break_point_hyphen: + { + \chemmacros_nobreak: + \tex_discretionary:D { - } { } + { + \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim + - + \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim + } + \chemmacros_allow_hyphens: + } + +\cs_new_protected:Npn \chemmacros_break_point: + { + \chemmacros_nobreak: + \tex_discretionary:D { - } { } + { \tex_kern:D \l__chemmacros_iupac_break_dim } + \chemmacros_allow_hyphens: + } + +\cs_new_protected:Npn \chemmacros_superscript:n #1 + { \mode_if_math:TF { \sb {#1} } { \textsuperscript {#1} } } + +\bool_new:N \l__chemmacros_inside_iupac_bool + +\char_set_active_eq:NN | \chemmacros_break_point: +\char_set_active_eq:NN ^ \chemmacros_superscript:n + +\group_begin: +\char_set_catcode_active:N \| +\char_set_catcode_active:N \^ + +\cs_new_protected:Npn \chemmacros_iupac:n #1 + { + \group_begin: + \bool_set_true:N \l__chemmacros_inside_iupac_bool + \chemmacros_make_iupac: + \chemmacros_ignore_spaces: + \cs_set_eq:NN \- \chemmacros_break_point_hyphen: + \chemmacros_define_deprecated:NN \| | + \chemmacros_define_deprecated:NN \^ ^ + \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl + { + \char_set_catcode_active:N \| + \char_set_catcode_active:N \^ + } + {#1} + \l__chemmacros_tmpa_tl + \group_end: + } + +\group_end: + +% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious +% redefinition of \- and the end of the compilation +% see http://tex.stackexchange.com/q/42405/5049 for reference +\cs_set_protected:Npx \| { \exp_not:o { \| } } +\cs_set_protected:Npx \- { \exp_not:o { \- } } +\cs_set_eq:NN \@dischyph \- + +\NewDocumentCommand \iupac { } + { \chemmacros_iupac:n } + +% -------------------------------------------------------------------------- +% latin phrases +\tl_new:N \l__chemmacros_latin_format_tl +\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape } + +\keys_define:nn { chemmacros / latin } + { format . tl_set:N = \l__chemmacros_latin_format_tl } + +\cs_new_protected:Npn \chemmacros_latin:n #1 + { { \l__chemmacros_latin_format_tl #1 } } + +\prop_new:N \l__chemmacros_latin_prop + +\cs_new_protected:Npn \chemmacros_new_latin:Nn #1#2 + { + \cs_if_free:NTF #1 + { + \cs_new_protected:Npn #1 + { \chemmacros_latin:n { #2 } \chemmacros_xspace: } + \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } + } + { \msg_error:nnn { chemmacros } { new-latin } { #1 } } + } + +\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2 + { + \cs_if_free:NTF #1 + { + \cs_new_protected:Npn #1 + { \chemmacros_latin:n { #2 } \chemmacros_xspace: } + \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } + } + { + \cs_set_protected:Npn #1 + { \chemmacros_latin:n { #2 } \chemmacros_xspace: } + \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } + } + } + +\cs_new_protected:Npn \chemmacros_renew_latin:Nn #1#2 + { + \prop_if_in:NnTF \l__chemmacros_latin_prop { #1 } + { \cs_set:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } } + { \msg_error:nnn { chemmacros } { renew-latin } { #1 } } + } + +\NewDocumentCommand \NewChemLatin { mm } + { \chemmacros_new_latin:Nn #1 { #2 } } + +\NewDocumentCommand \RenewChemLatin { mm } + { \chemmacros_renew_latin:Nn #1 { #2 } } + +\NewDocumentCommand \DeclareChemLatin { mm } + { \chemmacros_define_latin:Nn #1 { #2 } } + +\AtBeginDocument + { + \bool_if:NTF \l__chemmacros_chemstyle_bool + { + \AfterPackage* { chemstyle } + { + \cs_undefine:N \invacuo + \cs_set_eq:NN \chemmacros_latin:n \cst@latin + } + } + { + \cs_new_eq:NN \latin \chemmacros_latin:n + } + \NewChemLatin \insitu { in~situ } + \NewChemLatin \abinitio { ab~initio } + \NewChemLatin \invacuo { in~vacuo } + } + +% --------------------------------------------------------------------------- % +% acid / base +\tl_new:N \l__chemmacros_k_acid_tl +\tl_new:N \l__chemmacros_k_base_tl +\tl_new:N \l__chemmacros_k_water_tl + +% \bool_new:N \l__chemmacros_subscript_lowercase_bool + +\tl_set:Nn \l__chemmacros_k_acid_tl + { \chemmacros_translate:n {K-acid} } + +\tl_set:Nn \l__chemmacros_k_base_tl + { \chemmacros_translate:n {K-base} } + +\tl_set:Nn \l__chemmacros_k_water_tl + { \chemmacros_translate:n {K-water} } + +\keys_define:nn { chemmacros / acid-base } + { + p-style .choice: , + p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl , + p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit , + p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup , + K-acid .tl_set:N = \l__chemmacros_k_acid_tl , + K-base .tl_set:N = \l__chemmacros_k_base_tl , + K-water .tl_set:N = \l__chemmacros_k_water_tl , + subscript .code:n = \chemmacros_option_deprecated:n {#1} + % subscript / lowercase .code:n = + % \bool_set_true:N \l__chemmacros_subscript_lowercase_bool , + % subscript / uppercase .code:n = + % \bool_set_false:N \l__chemmacros_subscript_lowercase_bool + } + +\cs_new_eq:NN \chemmacros_p_style:n \textup + +\cs_new_protected:Npn \Ka + { + \ensuremath + { + \chemmacros_detect_bold:n + { + K + \c_math_subscript_token + { \l__chemmacros_k_acid_tl } + } + } + \chemmacros_xspace: + } + +\cs_new_protected:Npn \Kb + { + \ensuremath + { + \chemmacros_detect_bold:n + { + K + \c_math_subscript_token + { \l__chemmacros_k_base_tl } + } + } + \chemmacros_xspace: + } + +\cs_new_protected:Npn \Kw + { + \ensuremath + { + \chemmacros_detect_bold:n + { + K + \c_math_subscript_token + { \l__chemmacros_k_water_tl } + } + } + \chemmacros_xspace: + } + +\cs_new_protected:Npn \chemmacros_p:n #1 + { + \group_begin: + \mbox + { + \chemmacros_p_style:n { p } + \ensuremath { #1 } + } + \group_end: + } + +\NewDocumentCommand \p { m } + { \chemmacros_p:n { #1 } } + +\cs_new_protected:Npn \pH + { + \chemmacros_p:n { \chemmacros_chemformula:n { H } } + \chemmacros_xspace: + } + +\cs_new_protected:Npn \pOH + { + \chemmacros_p:n { \chemmacros_chemformula:n { OH } } + \chemmacros_xspace: + } + +\NewDocumentCommand \pKa { o } + { + \chemmacros_p:n + { + \Ka \IfNoValueF { #1 } + { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } } + } + \chemmacros_xspace: + } + +\NewDocumentCommand \pKb { o } + { + \chemmacros_p:n + { + \Kb \IfNoValueF { #1 } + { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } } + } + \chemmacros_xspace: + } + +% -------------------------------------------------------------------------- +% units +\DeclareSIUnit { \atm } { atm } +\DeclareSIUnit { \atmosphere } { atm } +\DeclareSIUnit { \calory } { cal } +\DeclareSIUnit { \cal } { cal } + +\AtBeginDocument + { + \bool_if:NF \l__chemmacros_chemstyle_bool + { + \DeclareSIUnit { \cmc } { \cubic\centi\metre } + \DeclareSIUnit { \molar } { \mole\per\cubic\deci\metre } + \DeclareSIUnit { \Molar } { \textsc{m} } + } + } + +\DeclareSIUnit { \moLar } { \mole\per\liter } +\DeclareSIUnit { \MolMass } { \gram\per\mole } +\DeclareSIUnit { \normal } { \textsc{n} } +\DeclareSIUnit { \torr } { torr } + +% -------------------------------------------------------------------------- +% reaction mechanisms +% \mech[] +% - 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{,} +\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[]{,} +% \ox*[]{,} => 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{,} +\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{,}(,)[] ALL arguments are optional + % \NMR* same but without ": $\delta$" at end + \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4 + { + \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: } + \group_begin: + \chemmacros_leave_vmode: + \bool_set_false:N \l__chemmacros_nmr_frequency_bool + \bool_set_false:N \l__chemmacros_nmr_solvent_bool + \tl_if_empty:nF { #3 } + { \bool_set_true:N \l__chemmacros_nmr_frequency_bool } + \tl_if_empty:nF { #4 } + { \bool_set_true:N \l__chemmacros_nmr_solvent_bool } + \bool_if:nT + { + \l__chemmacros_nmr_frequency_bool + || + \l__chemmacros_nmr_solvent_bool + } + { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool } + \bool_if:nT + { + \l__chemmacros_nmr_frequency_bool + && + \l__chemmacros_nmr_solvent_bool + } + { \bool_set_true:N \l__chemmacros_nmr_comma_bool } + \tl_if_empty:nTF { #2 } + { + \__chemmacros_nmr_nucleus:VV + \l__chemmacros_nmr_isotope_default_tl + \l__chemmacros_nmr_element_default_tl + } + { \__chemmacros_nmr_nucleus:w #2 \q_stop } + \mode_if_math:TF + { + \text + { + \group_begin: + \tl_use:N \l__chemmacros_nmr_format_tl + \__chemmacros_nmr_base:VV + \g__chemmacros_nmr_isotope_tl + \g__chemmacros_nmr_element_tl + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ~ ( } + \bool_if:NT \l__chemmacros_nmr_frequency_bool + { \__chemmacros_nmr_frequency:n { #3 } } + \bool_if:NT \l__chemmacros_nmr_comma_bool + { , ~ } + \bool_if:NT \l__chemmacros_nmr_solvent_bool + { \chemmacros_atom:n { #4 } } + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ) } + \tl_if_blank:nT { #1 } { : ~ } + \group_end: + } + \tl_if_blank:nT { #1 } + { + \delta + \text { \l__chemmacros_nmr_delta_tl } + \bool_if:NT \l__chemmacros_nmr_use_equal_bool { = } + } + } + { + \group_begin: + \tl_use:N \l__chemmacros_nmr_format_tl + \__chemmacros_nmr_base:VV + \g__chemmacros_nmr_isotope_tl + \g__chemmacros_nmr_element_tl + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ~ ( } + \bool_if:NT \l__chemmacros_nmr_frequency_bool + { \__chemmacros_nmr_frequency:n { #3 } } + \bool_if:NT \l__chemmacros_nmr_comma_bool + { , ~ } + \bool_if:NT \l__chemmacros_nmr_solvent_bool + { + \bool_if:NTF \l__chemmacros_nmr_parse_bool + { \chemformula_ch:nn { } { #4 } } + { #4 } + } + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ) } + \tl_if_blank:nT { #1 } { : } + \group_end: + \tl_if_blank:nT { #1 } + { + \tl_use:N \c_space_tl + \c_math_toggle_token + \delta + \c_math_toggle_token + \l__chemmacros_nmr_delta_tl + \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } + } + \bool_if:NF \l__chemmacros_nmr_comma_bool + { \tl_if_blank:nT { #1 } { \chemmacros_xspace: } } + } + \group_end: + } + } + +\NewDocumentCommand \chemmacros_data:w { smo } + { + \bool_if:NT \l__chemmacros_nmr_list_bool { \item } + { + \tl_use:N \l__chemmacros_nmr_format_tl #2 + \IfNoValueF { #3 } { ~ ( #3 ) } + \IfBooleanT { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } } + } + \IfBooleanF { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } } + } + +\cs_new_protected:Npn \chemmacros_val:n #1 + { + \tl_if_in:nnTF { #1 } { -- } + { \chemmacros_val_aux:w #1 \q_nil } + { \num { #1 } } + } + +\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil + { \numrange { #1 } { #2 } } + +\NewDocumentEnvironment { experimental } { o } + { + \group_begin: + \IfNoValueF { #1 } { \keys_set:nn { chemmacros / nmr } { #1 } } + \bool_set_true:N \l__chemmacros_nmr_inner_bool + \cs_set_eq:NN \# \chemmacros_nmr_number:n + \cs_set_eq:NN \pos \chemmacros_nmr_position:n + \cs_set_eq:NN \J \chemmacros_nmr_coupling:w + \cs_set_eq:NN \data \chemmacros_data:w + \cs_set_eq:NN \val \chemmacros_val:n + \bool_if:NT \l__chemmacros_nmr_list_bool + { \list {} { \l__chemmacros_nmr_list_setup_tl } } + } + { + \bool_if:NT \l__chemmacros_nmr_list_bool + { \endlist } + \group_end: + \chemmacros_ignore_spaces: + } + +\cs_new_protected:Npn \chemmacros_nmr_number:n #1 + { + \__chemmacros_nmr_number:n { #1 } \, + \chemmacros_atom:V \g__chemmacros_nmr_element_tl + } + +\cs_new_protected:Npn \chemmacros_nmr_position:n #1 + { + \chemmacros_chemformula:x + { + \exp_not:V \g__chemmacros_nmr_element_tl + \bool_if:NF \l__chemmacros_nmr_position_side_bool + { + \exp_not:V \l__chemmacros_nmr_position_tl + \exp_not:n { {#1} } + } + } + \bool_if:NT \l__chemmacros_nmr_position_side_bool + { + \tl_use:N \l__chemmacros_nmr_position_tl + \__chemmacros_nmr_position:n { #1 } + } + } + +\cs_new_protected:Npn \chemmacros_nmr_coupling:w + { + \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl + \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl + \peek_meaning:NTF ( + { \__chemmacros_nmr_coupling:w } + { \__chemmacros_nmr_coupling_aux_i:w } + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2) + { + \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl + { + \l__chemmacros_nmr_coupling_bonds_pre_tl + #1 + \l__chemmacros_nmr_coupling_bonds_post_tl + } + \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool + { + \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl + { + \c_math_subscript_token + { \chemmacros_chemformula:n {#2} } + } + } + { + \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl + { + \l__chemmacros_nmr_coupling_nuclei_pre_tl + \chemmacros_chemformula:n {#2} + \l__chemmacros_nmr_coupling_nuclei_post_tl + } + } + \__chemmacros_nmr_coupling_aux_i:w + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w + { + \peek_meaning:NTF [ + { \__chemmacros_nmr_coupling_aux_ii:w } + { \__chemmacros_nmr_coupling_aux_iii:n } + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2 + { + \group_begin: + \sisetup + { + list-final-separator={,~}, + list-pair-separator={,~}, + list-units=single + } + \c_math_toggle_token + ^{ \l__chemmacros_nmr_coupling_bonds_tl } + \l__chemmacros_nmr_coupling_symbol_tl + \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist{#2}{#1} + \c_math_toggle_token + \group_end: + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1 + { + \group_begin: + \sisetup + { + list-final-separator={,~}, + list-pair-separator={,~}, + list-units=single + } + \c_math_toggle_token + ^{ \l__chemmacros_nmr_coupling_bonds_tl } + \l__chemmacros_nmr_coupling_symbol_tl + \l__chemmacros_nmr_coupling_nuclei_tl + = \exp_args:Nno \SIlist { #1 } { \l__chemmacros_nmr_coupling_unit_tl } + \c_math_toggle_token + \group_end: + } + +% -------------------------------------------------------------------------- +% deprecated mhName: +\keys_define:nn { chemmacros } + { mhName .code:n = \chemmacros_option_deprecated:n { mhName } } + +% --------------------------------------------------------------------------- % +% - phases +\bool_new:N \l__chemmacros_phases_sub_bool +\dim_new:N \l__chemmacros_phases_space_dim +\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em } +\prop_new:N \l__chemmacros_phases_prop +\prop_new:N \l__chemmacros_phases_german_prop + +\keys_define:nn { chemmacros / phases } + { + pos .choice: , + pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool , + pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool , + space .dim_set:N = \l__chemmacros_phases_space_dim + } + +\cs_new_protected:Npn \chemmacros_new_phase:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \cs_if_free:NF #1 + { \msg_error:nnn {chemmacros} {new-phase} {#1} } + \exp_args:Nx \@trnslt@declare@translation + { phase-\l__chemmacros_tmpa_tl } {fallback} {#2} + \__chemmacros_define_phase:Nx #1 + { + \exp_not:N \chemmacros_translate:n + { phase-\l__chemmacros_tmpa_tl } + } + } + +\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \exp_args:Nx \@trnslt@declare@translation + { phase-\l__chemmacros_tmpa_tl } {fallback} {#2} + \__chemmacros_define_phase:Nx #1 + { + \exp_not:N \chemmacros_translate:n + { phase-\l__chemmacros_tmpa_tl } + } + } + +\cs_new_protected:Npn \chemmacros_renew_phase:Nn #1#2 + { + \tl_set:Nx \l__chemmacros_tmpa_tl + { \chemmacros_remove_backslash:N #1 } + \cs_if_exist:NF #1 + { \msg_error:nnn {chemmacros} {renew-phase} {#1} } + \exp_args:Nx \@trnslt@declare@translation + { phase-\l__chemmacros_tmpa_tl } {fallback} {#2} + \__chemmacros_define_phase:Nx #1 + { + \exp_not:N \chemmacros_translate:n + { phase-\l__chemmacros_tmpa_tl } + } + } + +\NewDocumentCommand \NewChemPhase { mom } + { \chemmacros_new_phase:Nn #1 {#3} } + +\NewDocumentCommand \DeclareChemPhase { mom } + { \chemmacros_define_phase:Nn #1 {#3} } + +\NewDocumentCommand \RenewChemPhase { mom } + { \chemmacros_renew_phase:Nn #1 {#3} } + +\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2 + { + \cs_if_exist:NF #1 { \cs_new:Npn #1 {} } + \DeclareDocumentCommand #1 { o } + { + \bool_if:NTF \l__chemmacros_phases_sub_bool + { + \bool_if:NTF \l_chemformula_inside_ch_bool + { \chemformula_subscript:n { ( #2 \IfNoValueF {##1} {,~##1} ) } } + { + \ensuremath + { + \c_math_subscript_token + { \text { ( #2 \IfNoValueF {##1} {,~##1} ) } } + } + } + } + { + \ensuremath + { + \skip_horizontal:N \l__chemmacros_phases_space_dim + \text { ( #2 \IfNoValueF {##1} {,~##1} ) } + } + } + } + } +\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx } + +\NewChemPhase \sld {s} +\NewChemPhase \lqd {l} +\NewChemPhase \gas {g} +\NewChemPhase \aq {aq} + +\cs_new_protected:Npn \chemmacros_phase:n #1 + { + \bool_if:NTF \l__chemmacros_phases_sub_bool + { \ensuremath { \c_math_subscript_token { \text { (#1) } } } } + { + \ensuremath + { + \skip_horizontal:N \l__chemmacros_phases_space_dim + \text { (#1) } + } + } + } + +\NewDocumentCommand \phase { m } + { \chemmacros_phase:n {#1} } + +% -------------------------------------------------------------------------- +% reaction environments +\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5 + { + \tl_if_eq:nnT { #1 } { reaction } + { + \group_begin: + % we need to prevent \Hy@make@anchor from being written to the lor + % file: + \bool_if:NT \l__chemmacros_hyperref_bool + { \cs_set:Npn \Hy@make@anchor {} } + \addcontentsline { lor } { reaction } + { + \tl_use:N \l__chemmacros_reaction_lorname_tl + \tl_use:N \c_space_tl + #2 #3 #4 #5 + \tl_use:N \g__chemmacros_reaction_description_tl + } + \tl_gclear:N \g__chemmacros_reaction_description_tl + \group_end: + } + } + +% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an +% entry to the list of reactions even if the user redefines the reaction tag +% this should probably be done via patching... +\AfterPackage* { mathtools } + { + \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4 + { + \@namedef{MT_tagform_#1:n}##1 + { + % this is the original part: + \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4} + % this is added => this disturbs hyperref: + \__chemmacros_record_for_lor:nnnnn + { #1 } { #3 } { #2 } { ##1 } { #4 } + } + } + } + +\tl_new:N \g__chemmacros_reaction_description_tl + +\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1 + { + \tl_if_blank:nF { #1 } + { \tl_gset:Nn \g__chemmacros_reaction_description_tl { : ~ #1 } } + } + +\NewDocumentCommand \AddRxnDesc { m } + { \chemmacros_add_reaction_description:n { #1 } } + +% define \listofreactions +\tl_new:N \l__chemmacros_reaction_lorname_tl +\tl_new:N \reactionlistname +\tl_new:N \l__chemmacros_reaction_heading_tl + +\cs_new:Npn \__chemmacros_reaction_heading:n #1 + { \l__chemmacros_reaction_heading_tl { #1 } } +\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V } + +\cs_new_protected:Npn \listofreactions + { + \__chemmacros_reaction_heading:V \reactionlistname + \@starttoc { lor } + } + +\cs_new_protected:Npn \l@reaction #1#2 + { \@dottedtocline { 1 } { 1.5em } { 2.3em } { #1 } { #2 } } + +% create tagform +\newtagform { reaction } { \{ } { \} } +\newcounter { chemmacros_save_reaction } +\newcounter { reaction } + +% switch to reaction tags +\cs_new_protected:Npn \__chemmacros_begin_reaction: + { + % create individual names for `hyperref': + \bool_if:NT \l__chemmacros_hyperref_bool + { + \cs_set:Npn \theHequation + { R . \theHsection . \arabic { reaction } } + } + % enable labelformat `reaction': + \bool_if:NT \l__chemmacros_varioref_bool + { \cs_set_eq:NN \p@equation \p@reaction } + \setcounter { chemmacros_save_reaction } { \value { equation } } + \setcounter { equation } { \value { reaction } } + \usetagform { reaction } + } + +% switch back to equation tags +\cs_new_protected:Npn \__chemmacros_end_reaction: + { + \setcounter { reaction } { \value { equation } } + \setcounter { equation } { \value { chemmacros_save_reaction } } + } + +% --------------------------------------------------------------------------- % +\bool_new:N \l__chemmacros_reactions_star_bool +\bool_new:N \l__chemmacros_reactions_args_bool + +\keys_define:nn { chemmacros / reaction } + { + star .bool_set:N = \l__chemmacros_reactions_star_bool , + star .default:n = true , + arg .bool_set:N = \l__chemmacros_reactions_args_bool , + arg .default:n = true , + list-name .tl_set:N = \reactionlistname , + list-entry .code:n = + \tl_set:Nn \l__chemmacros_reaction_lorname_tl { #1 } , + list-heading .tl_set:N = \l__chemmacros_reaction_heading_tl + } + +% \DeclareChemReaction[]{}{} +\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[,,]{}{} +% old syntax (v2.0): +% \State[]{}{} +% {} 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{}[]{}{} +\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{}[]{}{} +\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{}[]{}{} +\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[](){<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[]{} +% variables: +\bool_new:N \l__chemmacros_orbital_type_s_bool +\bool_new:N \l__chemmacros_orbital_type_p_bool +\bool_new:N \l__chemmacros_orbital_type_sp_bool +\bool_new:N \l__chemmacros_orbital_type_sptwo_bool +\bool_new:N \l__chemmacros_orbital_type_spthree_bool +\bool_new:N \l__chemmacros_orbital_s_phase_bool +\bool_set_true:N \l__chemmacros_orbital_s_phase_bool +\bool_new:N \l__chemmacros_orbital_p_phase_bool +\bool_set_true:N \l__chemmacros_orbital_p_phase_bool +\bool_new:N \l__chemmacros_orbital_sp_phase_bool +\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool +\bool_new:N \l__chemmacros_orbital_sptwo_phase_bool +\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool +\bool_new:N \l__chemmacros_orbital_spthree_phase_bool +\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool +\bool_new:N \l__chemmacros_orbital_p_half_bool +\bool_new:N \l__chemmacros_orbital_overlay_bool +\bool_new:N \l__chemmacros_orbital_opacity_bool + +\tl_new:N \l__chemmacros_orbital_s_color_tl +\tl_set:Nn \l__chemmacros_orbital_s_color_tl { black } +\tl_new:N \l__chemmacros_orbital_s_phase_color_tl +\tl_new:N \l__chemmacros_orbital_p_color_tl +\tl_set:Nn \l__chemmacros_orbital_p_color_tl { black } +\tl_new:N \l__chemmacros_orbital_p_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_p_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_sp_color_tl +\tl_set:Nn \l__chemmacros_orbital_sp_color_tl { black } +\tl_new:N \l__chemmacros_orbital_sp_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_sp_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_sptwo_color_tl +\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl { black } +\tl_new:N \l__chemmacros_orbital_sptwo_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_sptwo_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_spthree_color_tl +\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl { black } +\tl_new:N \l__chemmacros_orbital_spthree_pphase_color_tl +\tl_new:N \l__chemmacros_orbital_spthree_mphase_color_tl +\tl_new:N \l__chemmacros_orbital_s_scale_tl +\tl_set:Nn \l__chemmacros_orbital_s_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_p_scale_tl +\tl_set:Nn \l__chemmacros_orbital_p_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_sp_scale_tl +\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_sptwo_scale_tl +\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl { 1 } +\tl_new:N \l__chemmacros_orbital_spthree_scale_tl +\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl { 1 } + +\fp_new:N \l__chemmacros_orbital_angle_fp +\fp_set:Nn \l__chemmacros_orbital_angle_fp { 90 } +\fp_new:N \l__chemmacros_orbital_opacity_fp +\fp_set:Nn \l__chemmacros_orbital_opacity_fp { 0.5 } + +\cs_new:Npn \__chemmacros_orbital_options: + { + \__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: , + inner~sep=0 , outer~sep=0 , line~width=.2pt , + rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } , + baseline , + minimum~size = 0 + } + +\cs_new:Npn \__chemmacros_orbital_overlay: + { \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } } + +\cs_new:Npn \__chemmacros_orbital_opacity: + { + \bool_if:NT \l__chemmacros_orbital_opacity_bool + { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } } + } + +% -------------------------------------------------------------------------- +% s-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_s: + { + \bool_set_true:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / s } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_s_scale_tl , + color .tl_set:N = \l__chemmacros_orbital_s_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / s } { #1 } + \bool_if:NTF \l__chemmacros_orbital_s_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl + { \tl_use:N \l__chemmacros_orbital_s_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl + { \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 } + } + } + { + \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn{ \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shade:f + { ball~color = \l__chemmacros_orbital_s_phase_color_tl } + (0pt,0pt) circle (\l__chemmacros_orbital_s_scale_tl * .6em) ; + } + } + +% -------------------------------------------------------------------------- +% p-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_p: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_true:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / p } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_p_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_p_color_tl , + half .bool_set:N = \l__chemmacros_orbital_p_half_bool , + half .default:n = true + } + +\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / p } { #1 } + \bool_if:NTF \l__chemmacros_orbital_p_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_p_pphase_color_tl , + ball~color = \l__chemmacros_orbital_p_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_p_scale_tl * 2em , + \l__chemmacros_orbital_p_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_p_scale_tl * 2em , + \l__chemmacros_orbital_p_scale_tl * 2em + ) + .. (0pt,0pt); + \bool_if:NF \l__chemmacros_orbital_p_half_bool + { + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_p_mphase_color_tl , + ball~color = \l__chemmacros_orbital_p_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_p_scale_tl * 2em , + - \l__chemmacros_orbital_p_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_p_scale_tl * 2em , + - \l__chemmacros_orbital_p_scale_tl * 2em + ) + .. (0pt,0pt); + } + } + } + +% -------------------------------------------------------------------------- +% sp-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_sp: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_true:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / sp } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_sp_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_sp_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / sp } { #1 } + \bool_if:NTF \l__chemmacros_orbital_sp_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_sp_pphase_color_tl , + ball~color = \l__chemmacros_orbital_sp_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sp_scale_tl * 2em , + \l__chemmacros_orbital_sp_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_sp_scale_tl * 2em , + \l__chemmacros_orbital_sp_scale_tl * 2em + ) + .. (0pt,0pt); + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_sp_mphase_color_tl , + ball~color = \l__chemmacros_orbital_sp_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sp_scale_tl * .6em , + - \l__chemmacros_orbital_sp_scale_tl * .6em + ) + and ++ + ( + \l__chemmacros_orbital_sp_scale_tl * .6em , + - \l__chemmacros_orbital_sp_scale_tl * .6em + ) + .. (0pt,0pt); + } + } + +% -------------------------------------------------------------------------- +% sp2-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / sp2 } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_sptwo_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_sptwo_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / sp2 } { #1 } + \bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_sptwo_pphase_color_tl , + ball~color = \l__chemmacros_orbital_sptwo_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sptwo_scale_tl * 2em , + \l__chemmacros_orbital_sptwo_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_sptwo_scale_tl * 2em , + \l__chemmacros_orbital_sptwo_scale_tl * 2em + ) + .. (0pt,0pt); + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_sptwo_mphase_color_tl , + ball~color = \l__chemmacros_orbital_sptwo_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_sptwo_scale_tl * .8em , + - \l__chemmacros_orbital_sptwo_scale_tl * .8em + ) + and ++ + ( + \l__chemmacros_orbital_sptwo_scale_tl * .8em , + - \l__chemmacros_orbital_sptwo_scale_tl * .8em + ) + .. (0pt,0pt); + } + } + +% -------------------------------------------------------------------------- +% sp3-orbitals +\cs_new_protected:Npn \__chemmacros_orbital_type_spthree: + { + \bool_set_false:N \l__chemmacros_orbital_type_s_bool + \bool_set_false:N \l__chemmacros_orbital_type_p_bool + \bool_set_false:N \l__chemmacros_orbital_type_sp_bool + \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool + \bool_set_true:N \l__chemmacros_orbital_type_spthree_bool + } + +\keys_define:nn { chemmacros / orbital / sp3 } + { + phase .choice: , + phase / + .code:n = + { \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } , + phase / - .code:n = + { \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } , + scale .tl_set:N = \l__chemmacros_orbital_spthree_scale_tl , + angle .fp_set:N = \l__chemmacros_orbital_angle_fp , + color .tl_set:N = \l__chemmacros_orbital_spthree_color_tl + } + +\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1 + { + \keys_set:nn { chemmacros / orbital / sp3 } { #1 } + \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool + { + \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl + { black ! 5 } + + } + { + \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl } + } + { + \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl + { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 } + } + \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl + { black ! 5 } + } + \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: } + { + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_spthree_pphase_color_tl , + ball~color = \l__chemmacros_orbital_spthree_pphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_spthree_scale_tl * 2em , + \l__chemmacros_orbital_spthree_scale_tl * 2em + ) + and ++ + ( + \l__chemmacros_orbital_spthree_scale_tl * 2em , + \l__chemmacros_orbital_spthree_scale_tl * 2em + ) + .. (0pt,0pt); + \chemmacros_tikz_shadedraw:f + { + draw = \l__chemmacros_orbital_spthree_mphase_color_tl , + ball~color = \l__chemmacros_orbital_spthree_mphase_color_tl + } + (0pt,0pt) .. controls ++ + ( + - \l__chemmacros_orbital_spthree_scale_tl * 1em , + - \l__chemmacros_orbital_spthree_scale_tl * 1em + ) + and ++ + ( + \l__chemmacros_orbital_spthree_scale_tl * 1em , + - \l__chemmacros_orbital_spthree_scale_tl * 1em + ) + .. (0pt,0pt); + } + } + +% -------------------------------------------------------------------------- +% main command +\keys_define:nn { chemmacros / orbital } + { + overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool , + overlay .default:n = true , + opacity .code:n = + { + \fp_compare:nTF { #1 = 1 } + { \bool_set_false:N \l__chemmacros_orbital_opacity_bool } + { \bool_set_true:N \l__chemmacros_orbital_opacity_bool } + \fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 } + } + } + +\keys_define:nn { chemmacros / orbital / type } + { + s .code:n = { \__chemmacros_orbital_type_s: } , + p .code:n = { \__chemmacros_orbital_type_p: } , + sp .code:n = { \__chemmacros_orbital_type_sp: } , + sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } , + sp3 .code:n = { \__chemmacros_orbital_type_spthree: } + } + +\cs_new_protected:Npn \chemmacros_orbital:n #1 + { + \bool_if:NT \l__chemmacros_orbital_type_s_bool + { \__chemmacros_orbital_s_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_p_bool + { \__chemmacros_orbital_p_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_sp_bool + { \__chemmacros_orbital_sp_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool + { \__chemmacros_orbital_sptwo_draw:n { #1 } } + \bool_if:NT \l__chemmacros_orbital_type_spthree_bool + { \__chemmacros_orbital_spthree_draw:n { #1 } } + } + +\NewDocumentCommand \orbital { o m } + { + \group_begin: + \keys_set:nn { chemmacros / orbital / type } { #2 } + \IfNoValueTF { #1 } + { \chemmacros_orbital:n { } } + { \chemmacros_orbital:n { #1 } } + \group_end: + } + +% -------------------------------------------------------------------------- +% arrow tips for electron movement +\dim_new:N \l__chemmacros_el_length_dim + +% full tip for pairs +\pgfarrowsdeclare { el } { el } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } + \pgfarrowsrightextend { .5\pgflinewidth } + } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfsetdash {} { 0pt } + \pgfsetroundjoin + \pgfsetroundcap + \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { .3\l__chemmacros_el_length_dim } + } + \pgfpathlineto + { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { -.3\l__chemmacros_el_length_dim } + } + \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } + \pgfusepathqfillstroke + } + +% half tip on the left +\pgfarrowsdeclare { left~el } { left~el } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } + \pgfarrowsrightextend { .5\pgflinewidth } + } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfsetdash {} { 0pt } + \pgfsetroundjoin + \pgfsetroundcap + \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { .3\l__chemmacros_el_length_dim } + } + \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } + \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } + \pgfusepathqfillstroke + } + +% half tip in the right +\pgfarrowsdeclare { right~el } { right~el } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfarrowsleftextend { -\l__chemmacros_el_length_dim } + \pgfarrowsrightextend { .5\pgflinewidth } + } + { + \dim_set:Nn \l__chemmacros_el_length_dim + { 2.5pt + 2.5\pgflinewidth } + \pgfsetdash {} { 0pt } + \pgfsetroundjoin + \pgfsetroundcap + \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } } + \pgfpathlineto + { + \pgfpoint + { -\l__chemmacros_el_length_dim } + { -.3\l__chemmacros_el_length_dim } + } + \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } } + \pgfpathlineto { \pgfpoint { 0pt } { 0pt } } + \pgfusepathqfillstroke + } + +% -------------------------------------------------------------------------- +% setup +\NewDocumentCommand \chemsetup { o m } + { + \IfNoValueTF { #1 } + { \keys_set:nn { chemmacros } { #2 } } + { + \tl_if_eq:nnTF { #1 } { chemformula } + { \setchemformula { #2 } } + { \keys_set:nn { chemmacros / #1 } { #2 } } + } + \ignorespaces + } + + +% -------------------------------------------------------------------------- +% hyperref support +% ?? unsure about adding IUPAC commands +\AfterPackage* { hyperref } + { + \pdfstringdefDisableCommands + { + % \cs_set:Npn \- { - } % maybe not a good idea... + \cs_set:Npn \| { } + \cs_set:Npn \pH { pH } + \cs_set:Npn \pOH { pOH } + \cs_set:Npn \iupac #1 { #1 } + \cs_set:Npn \cip #1 { (#1) } + \cs_set:Npn \cis { cis } + \cs_set:Npn \trans { trans } + \cs_set:Npn \tert { tert } + \cs_set:Npn \ortho { o } + \cs_set:Npn \meta { m } + \cs_set:Npn \para { p } + \cs_set:Npn \syn { syn } + \cs_set:Npn \anti { anti } + } + } + +% -------------------------------------------------------------------------- +% language support -- provided through `translations' +% equilibrium constants: +\DeclareTranslationFallback {K-acid} {\mathrm{a}} +\DeclareTranslation{German} {K-acid} {\mathrm{s}} +\DeclareTranslation{Dutch} {K-acid} {\mathrm{z}} + +\DeclareTranslationFallback {K-base} {\mathrm{b}} + +\DeclareTranslationFallback {K-water} {\mathrm{w}} + +% phases: +\DeclareTranslation{German}{phase-sld}{ f } +\DeclareTranslation{German}{phase-lqd}{ f{}l } +% list of reactions: +\DeclareTranslationFallback {list-of-reactions} { List~ of~ reactions } +\DeclareTranslation{English} {list-of-reactions} { List~ of~ reactions } +\DeclareTranslation{German} {list-of-reactions} { Reaktionsverzeichnis } +\DeclareTranslation{Italian} {list-of-reactions} { Elenco~ delle~ reazioni } +\DeclareTranslation{French} {list-of-reactions} { Table~ des~ r\'eactions } +\DeclareTranslation{Dutch} {list-of-reactions} { Lijst~ van~ reacties } +% +\DeclareTranslationFallback {reaction} { Reaction } +\DeclareTranslation{English} {reaction} { Reaction } +\DeclareTranslation{German} {reaction} { Reaktion } +\DeclareTranslation{Italian} {reaction} { Reazione } +\DeclareTranslation{French} {reaction} { R\'eaction } +\DeclareTranslation{Dutch} {reaction} { Reactie } + +\tl_set:Nn \l__chemmacros_reaction_lorname_tl + { \chemmacros_translate:n {reaction} } +\tl_set:Nn \reactionlistname + { \chemmacros_translate:n {list-of-reactions} } + +\tex_endinput:D + +% -------------------------------------------------------------------------- +Version history +2015/08/29 - version 5.0 - integration as v4.7 into v5.0 of chemmacros for + backwards compatibility + - fix typo in \l_chemformula_formal_charges_bool + - remove \tl_to_lowercase:n + +% --------------------------------------------------------------------------- % +% TODO: +- add d-orbitals +- make electron movement arrow tips (`el', `left el' and `right el') public +- phase commands with arguments (see http://texwelt.de/wissen/fragen/9264) + diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty new file mode 100644 index 00000000000..7b191bf4948 --- /dev/null +++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros5.sty @@ -0,0 +1,243 @@ +% -------------------------------------------------------------------------- +% the CHEMMACROS package +% +% comprehensive support for typesetting chemistry documents +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +% The chemmacros package consists of the following files +% - chemmacros.sty, chemmacros4.sty, chemmacros5.sty, +% - chemmacros_en.tex, chemmacros_en.pdf, +% - quite a number of module files following the naming scheme +% chemmacros.module.*.code.tex +% - README + % -------------------------------------------------------------------------- +\RequirePackage{expl3,xparse,l3keys2e} +\ExplSyntaxOn + +% -------------------------------------------------------------------------- +% package information: +\ProvidesExplPackage + {chemmacros5} + {\c_chemmacros_date_tl} + {\c_chemmacros_version_tl} + {\c_chemmacros_info_tl \c_space_tl (CN)} + +% -------------------------------------------------------------------------- +\msg_new:nnn {chemmacros} {package-option} + { + Unknown~ option~ `#1'!~ Since~ v5.0~ chemmacros~ has~ no~ package~ + options~ any~ more! + } +\cs_generate_variant:Nn \msg_warning:nnn { nnV } + +\keys_define:nn {chemmacros/package-options} + { + compatibility .code:n = , + unknown .code:n = + \msg_warning:nnV {chemmacros} {package-option} \CurrentOption + } + +\ProcessKeysPackageOptions {chemmacros/package-options} + +% -------------------------------------------------------------------------- +% messages: +\msg_new:nnn {chemmacros} {module-missing} + { + You've~ requested~ the~ chemmacros~ module~ `#1'~ but~ it~ appears~ to~ + be~ missing~ on~ your~ system.~ Maybe~ you've~ misspelled~ the~ name?~ + Loading~ the~ module~ will~ abort~ \msg_line_context: + } + +\msg_new:nnn {chemmacros} {loading-module} + { + (chemmacros) \c_space_tl \c_space_tl \c_space_tl \c_space_tl + Loading~ module~ `#1'... + } + +% -------------------------------------------------------------------------- +% variants of kernel functions: +\cs_generate_variant:Nn \tl_if_eq:nnTF { xx , V } +\cs_generate_variant:Nn \seq_set_split:Nnn { Nnx } +\cs_generate_variant:Nn \prop_item:Nn { NV } +\cs_generate_variant:Nn \seq_item:Nn { cV } +\cs_generate_variant:Nn \int_to_arabic:n { V } +\cs_generate_variant:Nn \tl_replace_once:Nnn { NnV } +\cs_generate_variant:Nn \prop_gput:Nnn { cxx , NVf } +\cs_generate_variant:Nn \msg_error:nnn { nnV } +\cs_generate_variant:Nn \msg_warning:nnn { nnV } +\cs_generate_variant:Nn \msg_warning:nnnn { nnV } +\cs_generate_variant:Nn \vbox_set:Nn { NV } +\cs_generate_variant:Nn \keys_define:nn { x } +\cs_generate_variant:Nn \keys_set:nn { x , nx } + +% -------------------------------------------------------------------------- +% temporary variables: +\tl_new:N \l__chemmacros_tmpa_tl +\tl_new:N \l__chemmacros_tmpb_tl +\tl_new:N \l__chemmacros_tmpc_tl +\tl_new:N \l__chemmacros_tmpd_tl + +\bool_new:N \l__chemmacros_tmpa_bool +\bool_new:N \l__chemmacros_tmpb_bool +\bool_new:N \l__chemmacros_tmpc_bool + +\dim_new:N \l__chemmacros_tmpa_dim +\dim_new:N \l__chemmacros_tmpb_dim +\dim_new:N \l__chemmacros_tmpc_dim + +\seq_new:N \l__chemmacros_tmpa_seq +\seq_new:N \l__chemmacros_tmpb_seq +\seq_new:N \l__chemmacros_tmpc_seq + +\int_new:N \l__chemmacros_tmpa_int +\int_new:N \l__chemmacros_tmpb_int +\int_new:N \l__chemmacros_tmpc_int + +\box_new:N \l__chemmacros_tmpa_box +\box_new:N \l__chemmacros_tmpb_box +\box_new:N \l__chemmacros_tmpc_box + +\clist_new:N \l__chemmacros_tmpa_clist +\clist_new:N \l__chemmacros_tmpb_clist +\clist_new:N \l__chemmacros_tmpc_clist + +% -------------------------------------------------------------------------- +% module mechanism: +\tl_const:Nn \c__chemmacros_module_extension_tl {code.tex} +\tl_const:Nn \c__chemmacros_module_prefix_tl {chemmacros.module} + +\cs_new_protected:Npn \chemmacros_load_modules:n #1 + { \clist_map_inline:nn {#1} { \chemmacros_load_module:n {##1} } } + +\cs_new_protected:Npn \chemmacros_load_module:n #1 + { + \tl_set:Nx \l__chemmacros_tmpa_tl { \tl_trim_spaces:n {#1} } + \__chemmacros_load_module:V \l__chemmacros_tmpa_tl + } + +\cs_new_protected:Npn \__chemmacros_load_module:n #1 + { + \chemmacros_if_module_loaded:nF {#1} + { + \chemmacros_if_module_exist:nTF {#1} + { + \msg_log:nnn {chemmacros} {loading-module} {#1} + \@onefilewithoptions + {\c__chemmacros_module_prefix_tl.#1}[][] + \c__chemmacros_module_extension_tl + } + { \msg_error:nnn {chemmacros} {module-missing} {#1} } + } + } +\cs_generate_variant:Nn \__chemmacros_load_module:n { V } + +\prg_new_conditional:Npnn \chemmacros_if_module_loaded:n #1 {T,F,TF} + { + \cs_if_exist:cTF {chemmacros-module-#1-loaded} + { \prg_return_true: } + { \prg_return_false: } + } + +\prg_new_conditional:Npnn \chemmacros_if_module_exist:n #1 {T,F,TF} + { + \file_if_exist:nTF + {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl} + { \prg_return_true: } + { \prg_return_false: } + } + +\cs_new_protected:Npn \chemmacros_module:nnn #1#2#3 + { + \cs_new:cpn {chemmacros-module-#2-loaded} {chemmacros:~module~`#2'} + \ProvidesFile + {\c__chemmacros_module_prefix_tl.#2.\c__chemmacros_module_extension_tl} + [ + \c_chemmacros_date_tl + \c_space_tl + v \c_chemmacros_version_tl + \c_space_tl + chemmacros~ module~ `#2'~ #3 + ] + \bool_if:nF {#1} { \ExplSyntaxOn } + } + +% -------------------------------------------------------------------------- +% define a chemmacros module: +% standard modules are written in the expl3 programming environment, the +% starred version only uses a 2e programming environment, i.e., with @ as a +% letter +% #1: boolean +% #2: name +% #3: description +\NewDocumentCommand \ChemModule {smm} + { \chemmacros_module:nnn {#1} {#2} {#3} } + +% -------------------------------------------------------------------------- +% command for loading modules: +\NewDocumentCommand \usechemmodule {m} { \chemmacros_load_modules:n {#1} } + +% -------------------------------------------------------------------------- +% load default modules: +\chemmacros_load_modules:n + { + base, lang, greek, chemformula, % <= those need to be present for all modules + acid-base, symbols, charges, particles, phases , nomenclature + } + +% -------------------------------------------------------------------------- +\tex_endinput:D + +% -------------------------------------------------------------------------- +Modules: (* = preloaded) + - internal modules: + - base * + - lang * + - greek * + - chemformula * + - tikz + - user modules: + - acid-base * + - all + - charges * + - isotopes + - mechanisms + - newman + - nomenclature * + - orbital + - particles * + - phases * + - reactions + - redox + - scheme + - spectroscopy + - symbols * + - thermodynamics + - units + - xfrac + +% -------------------------------------------------------------------------- +Version history +2015/08/29 v5.0 - major update of chemmacros; please refer to the end of file + chemmacros4.sty for the earlier history -- cgit v1.2.3