% -------------------------------------------------------------------------- % the CHEMMACROS package % % comprehensive support for typesetting chemistry documents % % -------------------------------------------------------------------------- % Clemens Niederberger % -------------------------------------------------------------------------- % https://github.org/cgnieder/chemmacros/ % contact@mychemistry.eu % -------------------------------------------------------------------------- % If you have any ideas, questions, suggestions or bugs to report, please % feel free to contact me. % -------------------------------------------------------------------------- % Copyright 2011-2017 Clemens Niederberger % % This work may be distributed and/or modified under the % conditions of the LaTeX Project Public License, either version 1.3 % of this license or (at your option) any later version. % The latest version of this license is in % http://www.latex-project.org/lppl.txt % and version 1.3 or later is part of all distributions of LaTeX % version 2005/12/01 or later. % % This work has the LPPL maintenance status `maintained'. % % The Current Maintainer of this work is Clemens Niederberger. % -------------------------------------------------------------------------- \RequirePackage{ expl3 , xparse , l3keys2e } \def\chemmacros@version{4.7a} \def\chemmacros@date{2015/08/16} \ExplSyntaxOn \ProvidesExplPackage {chemmacros4} {\chemmacros@date} {\chemmacros@version} {\c_chemmacros_info_tl \c_space_tl (CN)} % -------------------------------------------------------------------------- % variants of kernel commands: \cs_generate_variant:Nn \prop_if_in:NnTF { NV , Nx } \cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx } \cs_generate_variant:Nn \prop_get:NnNTF { NV } \cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV } \cs_generate_variant:Nn \tl_if_eq:nnTF { V } \cs_generate_variant:Nn \tl_const:cn { cV } % -------------------------------------------------------------------------- % load required packages % the technical ones: \RequirePackage { environ , scrlfile , etoolbox , translations } % related to other topics like mathematics or graphics: \RequirePackage { xfrac , siunitx , tikz, mathtools , bm } % other packages of this bundle -- ghsystem is not loaded here but at the end % of the preamble depending on a package option: \RequirePackage { chemformula , chemgreek } % TikZ libraries (the don't like expl3 syntax): \ExplSyntaxOff \usetikzlibrary{calc,arrows} \ExplSyntaxOn % -------------------------------------------------------------------------- % boolean variables for the package options \bool_new:N \l__chemmacros_xspace_bool \bool_set_true:N \l__chemmacros_xspace_bool \bool_new:N \l__chemmacros_circled_bool \bool_set_true:N \l__chemmacros_circled_bool \bool_new:N \l__chemmacros_circled_formal_bool \bool_set_true:N \l__chemmacros_circled_formal_bool \bool_new:N \l__chemmacros_circled_chem_bool \bool_set_true:N \l__chemmacros_circled_chem_bool \bool_new:N \l__chemmacros_EZ_cool_bool \bool_new:N \l__chemmacros_Nu_mathspec_bool \bool_new:N \l__chemmacros_chemstyle_bool \bool_new:N \l__chemmacros_hyperref_bool \bool_new:N \l__chemmacros_varioref_bool \bool_new:N \l__chemmacros_chemfig_bool \bool_new:N \l__chemmacros_ghsystem_bool % \bool_set_true:N \l__chemmacros_ghsystem_bool \bool_new:N \l__chemmacros_iupac_restricted_bool \bool_new:N \l__chemmacros_iupac_strict_bool \bool_new:N \l__chemmacros_in_document_bool \AtBeginDocument { \bool_set_true:N \l__chemmacros_in_document_bool \@ifpackageloaded { chemstyle } { \bool_set_true:N \l__chemmacros_chemstyle_bool } { \bool_set_false:N \l__chemmacros_chemstyle_bool } \@ifpackageloaded { varioref } { \bool_set_true:N \l__chemmacros_varioref_bool } { \bool_set_false:N \l__chemmacros_varioref_bool } \@ifpackageloaded { hyperref } { \bool_set_true:N \l__chemmacros_hyperref_bool } { \bool_set_false:N \l__chemmacros_hyperref_bool } \@ifpackageloaded { chemfig } { \bool_set_true:N \l__chemmacros_chemfig_bool } { \bool_set_false:N \l__chemmacros_chemfig_bool } } % -------------------------------------------------------------------------- % warning / error messages \msg_new:nnnn { chemmacros } { language-not-defined } { The~ language~ `#1'~ is~ not~ defined~ by~ chemmacros. } { You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~ `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~ Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language. } \msg_new:nnnn { chemmacros } { already-defined } { The~ command~ #1~ is~ already~ defined. } { The~ command~ #1~ has~ already~ been~ otherwise.~ chemmacros~ also~ tries~ to~ define~ it~ and~ fails.~ } \msg_new:nnnn { chemmacros } { not-defined } { The~ command~ #1~ is~ not~ defined,~ yet. } { The~ command~ #1~ is~ not~ defined,~ yet.~ chemmacros~ tries~ to~ redefine~ it~ and~ fails.~ } \msg_new:nnnn { chemmacros } { option-deprecated } { The~ option~ `#1'~ is~ deprecated.~ I~ will~ ignore~ it. } { The~ package~ option~ `#1'~ is~ deprecated~ and~ not~ used~ by~ chemmacros~ any~ more.~ It~ will~ therefore~ simply~ be~ ignored. } \msg_new:nnnn { chemmacros } { command-deprecated } { The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~ \token_to_str:N #2 \c_space_tl instead. } { The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~ \token_to_str:N #2 \c_space_tl instead. } \msg_new:nnnn { chemmacros } { command-dropped } { The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~ sorry. } { The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~ sorry. } \msg_new:nnnn { chemmacros } { new-particle } { The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ defined. } { You've~ tried~ to~ define~ a~ particle~ with~ \token_to_str:N \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1 \c_space_tl already~ exists.~ Please~ choose~ another~ name. } \msg_new:nnnn { chemmacros } { renew-particle } { The~ particle~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } { You've~ tried~ to~ renew~ the~ particle~ \token_to_str:N #1 ,~ but~ it~ doesn't~ exist. } \msg_new:nnnn { chemmacros } { new-latin } { The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ defined. } { You've~ tried~ to~ define~ a~ latin~ phrase~ with~\token_to_str:N \NewChemLatin ,~ but~ the~ command~ sequence~ \token_to_str:N #1 \c_space_tl already~ exists.~ Please~ choose~ another~ name. } \msg_new:nnnn { chemmacros } { renew-latin } { The~ latin~ phrase \token_to_str:N #1 \c_space_tl is~ not~ defined. } { You've~ tried~ to~ renew~ the~ latin~ phrase~ \token_to_str:N #1 ,~ but~ it~ doesn't~ exist. } \msg_new:nnnn { chemmacros } { new-nmr } { The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ defined. } { You've~ tried~ to~ define~ a~ NMR~ command~ with~\token_to_str:N \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1 \c_space_tl already~ exists.~ Please~ choose~ another~ name. } \msg_new:nnnn { chemmacros } { renew-nmr } { The~ NMR~ command~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } { You've~ tried~ to~ renew~ the~ NMR~ command~ \token_to_str:N #1 ,~ but~ it~ doesn't~ exist. } \msg_new:nnnn { chemmacros } { new-phase } { The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~ defined. } { You've~ tried~ to~ define~ a~ phase~ with~ \token_to_str:N \NewChemPhase ,~ but~ the~ command~ sequence~ \token_to_str:N #1 \c_space_tl already~ exists.~ Please~ choose~ another~ name. } \msg_new:nnnn { chemmacros } { renew-phase } { The~ phase~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } { You've~ tried~ to~ renew~ the~ phase~ \token_to_str:N #1 ,~ but~ it~ doesn't~ exist. } \msg_new:nnnn { chemmacros } { new-iupac } { The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ already~ defined. } { You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~ \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~ \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~ or~ use~ \token_to_str:N \RenewChemIUPAC . } \msg_new:nnnn { chemmacros } { renew-iupac } { The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ not~ defined. } { You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~ it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead. } \msg_new:nnnn { chemmacros } { let-iupac } { The~ iupac~ naming~ command~ \token_to_str:N #2 \c_space_tl is~ not~ defined. } { You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~ iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~ \token_to_str:N #2 \c_space_tl first. } \msg_new:nnnn { chemmacros } { ox } { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . } { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . } \msg_new:nnnn { chemmacros } { OX } { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . } { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . } \msg_new:nnnn { chemmacros } { redox } { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . } { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . } \msg_new:nnnn { chemmacros } { chemfig } { You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~ properly~ \msg_line_context: . } { You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~ properly~ \msg_line_context: . } \msg_new:nnnn { chemmacros } { new-state } { The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState \c_space_tl to~ alter~ it~ \msg_line_context: . } { The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState \c_space_tl to~ alter~ it~ \msg_line_context: . } \msg_new:nnnn { chemmacros } { renew-state } { The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N \NewChemState \c_space_tl to~ create~ it~ \msg_line_context: . } { The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N \NewChemState \c_space_tl to~ create ~it~ \msg_line_context: . } \msg_new:nnn { chemmacros } { state-syntax } { You're~ using~ a~ no~ longer~ recommended~ syntax~ to~ (re-)define~ a~ state~ variable~ \msg_line_context: .~ This~ syntax~ may~ deprecate~ and~ be~ removed~ in~ the~ future. } % declare an option as deprecated: \cs_new_protected:Npn \chemmacros_option_deprecated:n #1 { \msg_warning:nnn { chemmacros } { option-deprecated } { #1 } } % define a deprecated command with hints to the corresponding new one: \cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2 { \cs_set_protected:Npn #1 { \msg_warning:nnxx { chemmacros } { command-deprecated } { #1 } { #2 } #2 } } \NewDocumentCommand \DeclareChemDeprecated { mm } { \chemmacros_define_deprecated:NN #1 #2 } % define a command as dropped! \cs_new_protected:Npn \chemmacros_define_dropped:N #1 { \cs_set_protected:Npn #1 { \msg_error:nnn { chemmacros } { command-dropped } { #1 } } } \NewDocumentCommand \DeclareChemDropped { m } { \chemmacros_define_dropped:N #1 } % -------------------------------------------------------------------------- % temporary variables \tl_new:N \l__chemmacros_tmpa_tl \tl_new:N \l__chemmacros_tmpb_tl \int_new:N \l__chemmacros_tmpa_int \box_new:N \l__chemmacros_tmpa_box % -------------------------------------------------------------------------- % language settings: \bool_new:N \l__chemmacros_language_auto_bool \bool_set_true:N \l__chemmacros_language_auto_bool % this token list will hold the chosen language for chemmacros; since the % language is either chosen automatically or by option it is only available at % begin document \tl_new:N \l_chemmacros_language_tl \tl_set:Nn \l_chemmacros_language_tl { english } \tl_new:N \l__chemmacros_current_language_tl % translate the key #1 \cs_new:Npn \chemmacros_translate:n #1 { \bool_if:NTF \l__chemmacros_language_auto_bool { \GetTranslation{#1} } { \GetTranslationFor{\l_chemmacros_language_tl}{#1} } } \AtBeginDocument{ \bool_if:NTF \l__chemmacros_language_auto_bool { \tl_set:Nx \l_chemmacros_language_tl { \@trnslt@language{\@trnslt@current@language} } } { \tl_set_eq:NN \l_chemmacros_language_tl \l__chemmacros_current_language_tl } } % -------------------------------------------------------------------------- % package options % circled => circle charges % detect-bold => behaviour when font series bold % EZ => cool or chemmacros version of \E % german => change pKA => pKS etc % iupac => behaviour of nomenclature commands % ngerman => an alias :) % ghsystem => load ghsystem or don't % method => use `chemformula' or `mhchem' % strict => errors or warnings % synchronize => let particles et.al. adapt chemformula's font selection % ugreek => behaviour of \chemDelta, \chemalpha, ... % version=1 => compatibility for documents set with v1.* % xspace => add an \xspace after a whole bunch of macros % this boolean has to be public since the other packages of the bundle may % want to know its value \bool_new:N \l__chemmacros_detect_bold_bool \bool_set_true:N \l__chemmacros_detect_bold_bool \bool_new:N \l__chemmacros_option_greek_set_bool \bool_new:N \l__chemmacros_use_upgreek_bool \bool_new:N \l__chemmacros_use_textgreek_bool \bool_new:N \l__chemmacros_use_kpfonts_bool \bool_new:N \l__chemmacros_use_newtx_bool \cs_new:Npn \chemmacros_inner_font: {} \keys_define:nn { chemmacros / option } { compatibility .code:n = , bpchem .code:n = \chemmacros_option_deprecated:n { bpchem } , circletype .choice: , circletype / math .code:n = { \bool_set_false:N \l__chemmacros_circled_chem_bool } , circletype / chem .code:n = { \bool_set_true:N \l__chemmacros_circled_chem_bool } , circletype .default:n = chem , circled .choice: , circled / none .code:n = { \bool_set_false:N \l__chemmacros_circled_bool \bool_set_false:N \l__chemmacros_circled_formal_bool } , circled / formal .code:n = { \bool_set_true:N \l__chemmacros_circled_bool \bool_set_true:N \l__chemmacros_circled_formal_bool } , circled / all .code:n = { \bool_set_true:N \l__chemmacros_circled_bool \bool_set_false:N \l__chemmacros_circled_formal_bool } , circled .default:n = all , detect-bold .code:n = \chemmacros_option_deprecated:n { detect-bold } , EZ .code:n = \chemmacros_option_deprecated:n { EZ } , german .code:n = \tl_set:Nn \l__chemmacros_current_language_tl { german } , ngerman .code:n = \tl_set:Nn \l__chemmacros_current_language_tl { ngerman } , ghsystem .bool_set:N = \l__chemmacros_ghsystem_bool , ghsystem .default:n = true , iupac .choice: , iupac / restricted .code:n = \bool_set_true:N \l__chemmacros_iupac_restricted_bool \bool_set_false:N \l__chemmacros_iupac_strict_bool , iupac / auto .code:n = \bool_set_false:N \l__chemmacros_iupac_restricted_bool \bool_set_false:N \l__chemmacros_iupac_strict_bool , iupac / strict .code:n = \bool_set_false:N \l__chemmacros_iupac_restricted_bool \bool_set_true:N \l__chemmacros_iupac_strict_bool , language .code:n = \tl_if_eq:nnTF { #1 } { auto } { \bool_set_true:N \l__chemmacros_language_auto_bool } { \bool_set_false:N \l__chemmacros_language_auto_bool \tl_set:Nn \l__chemmacros_current_language_tl { #1 } } , method .choice: , method / chemformula .code:n = \chemmacros_option_deprecated:n { method } , method / mhchem .code:n = \chemmacros_option_deprecated:n { method } , Nu .choice: , Nu / mathspec .code:n = \bool_set_true:N \l__chemmacros_Nu_mathspec_bool , Nu / chemmacros .code:n = \bool_set_false:N \l__chemmacros_Nu_mathspec_bool , strict .code:n = \chemmacros_option_deprecated:n { strict } , synchronize .choice: , synchronize / true .code:n = \cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: , synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} , synchronize .default:n = true , greek .choice: , greek / upgreek .code:n = \chemgreek_activate_mapping:n { upgreek } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / textgreek .code:n = \chemgreek_activate_mapping:n { textgreek } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / kpfonts .code:n = \chemgreek_activate_mapping:n { kpfonts } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / newtx .code:n = \chemgreek_activate_mapping:n { newtx } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / mathdesign .code:n = \chemgreek_activate_mapping:n { mathdesign } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / fourier .code:n = \chemgreek_activate_mapping:n { fourier } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / textalpha .code:n = \chemgreek_activate_mapping:n { textalpha } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / math .code:n = \chemgreek_activate_mapping:n { default } \bool_set_true:N \l__chemmacros_option_greek_set_bool , greek / auto .code:n = \bool_set_false:N \l__chemmacros_option_greek_set_bool , greek .default:n = auto , upgreek .code:n = \chemmacros_option_deprecated:n { upgreek } , version .code:n = \chemmacros_option_deprecated:n { version } , cmversion .code:n = \chemmacros_option_deprecated:n { cmversion } , cmversion .choice: , xspace .bool_set:N = \l__chemmacros_xspace_bool , xspace .default:n = true } \ProcessKeysOptions { chemmacros / option } % -------------------------------------------------------------------------- % set up a few things: % - is `ghsystem' requested? % - do we need `xspace'? % - what about the greek letters? \seq_new:N \l__chemmacros_greek_packages_seq \prop_new:N \l__chemmacros_greek_mapping_prop \cs_new_protected:Npn \chemmacros_add_greek_package_mapping:nn #1#2 { \seq_put_right:Nn \l__chemmacros_greek_packages_seq {#1} \prop_put:Nnn \l__chemmacros_greek_mapping_prop {#1} {#2} } \cs_generate_variant:Nn \chemgreek_activate_mapping:n { V } \cs_new_protected:Npn \__chemmacros_select_greek_mapping:n #1 { \bool_if:NF \l__chemmacros_option_greek_set_bool { \@ifpackageloaded { #1 } { \prop_get:NnN \l__chemmacros_greek_mapping_prop { #1 } \l__chemmacros_tmpa_tl \chemgreek_activate_mapping:V \l__chemmacros_tmpa_tl \bool_set_true:N \l__chemmacros_option_greek_set_bool \seq_map_break: } { } } } \chemmacros_add_greek_package_mapping:nn {upgreek} {upgreek} \chemmacros_add_greek_package_mapping:nn {textgreek} {textgreek} \chemmacros_add_greek_package_mapping:nn {mathdesign} {mathdesign} \chemmacros_add_greek_package_mapping:nn {kpfonts} {kpfonts} \chemmacros_add_greek_package_mapping:nn {newtxmath} {newtx} \chemmacros_add_greek_package_mapping:nn {fourier} {fourier} \chemmacros_add_greek_package_mapping:nn {textalpha} {textalpha} \AtEndPreamble { \bool_if:NT \l__chemmacros_ghsystem_bool { \RequirePackage { ghsystem } } \bool_if:NT \l__chemmacros_xspace_bool { \RequirePackage { xspace } } \seq_map_function:NN \l__chemmacros_greek_packages_seq \__chemmacros_select_greek_mapping:n } \cs_new_protected:Npn \chemmacros_xspace: { \bool_if:NT \l__chemmacros_xspace_bool { \xspace } } % -------------------------------------------------------------------------- % TikZ drawings - helper macros \cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2 { \tikzpicture[#1] #2 \endtikzpicture } \cs_generate_variant:Nn \chemmacros_tikz_picture:nn { fn,xn } \cs_new_protected:Npn \chemmacros_tikz_draw:n #1 { \draw[#1] } \cs_generate_variant:Nn \chemmacros_tikz_draw:n { f,x } \cs_new_protected:Npn \chemmacros_tikz_node:n #1 { \node[#1] } \cs_generate_variant:Nn \chemmacros_tikz_node:n { f,x } \cs_new_protected:Npn \chemmacros_tikz_shade:n #1 { \shade[#1] } \cs_generate_variant:Nn \chemmacros_tikz_shade:n { f,x } \cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1 { \shadedraw[#1] } \cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { f,x } \cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 { node[#1] } \cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { f,x } % -------------------------------------------------------------------------- % a few general functions: \cs_new_eq:NN \chemmacros_leave_vmode: \chemformula_leave_vmode: \cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D \cs_new_eq:NN \chemmacros_nobreak: \chemformula_nobreak: \cs_new_eq:NN \chemmacros_allow_break: \chemformula_allow_break: \cs_new_eq:NN \chemmacros_skip_nobreak:N \chemformula_skip_nobreak:N \cs_new:Npn \chemmacros_remove_backslash:N #1 { \exp_after:wN \use_none:n \token_to_str:N #1 } \prg_new_protected_conditional:Npnn \chemmacros_if_is_cs:n #1 { T,F,TF } { \tl_set:Nx \l__chemmacros_tmpa_tl { \token_if_cs:NTF #1 { } { x } } \tl_if_blank:VTF \l__chemmacros_tmpa_tl { \prg_return_true: } { \prg_return_false: } } % detection and handling of bold face: \prg_new_protected_conditional:Npnn \chemmacros_if_bold: { T,F,TF } { \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series { \prg_return_true: } { \prg_return_false: } } \seq_new:N \l__chemmacros_if_bf_seq \seq_set_split:Nnn \l__chemmacros_if_bf_seq { , } { b , bc , bm , bx , bux , eb , ebc , ebx , mb , sb , sbc , sbx , ub , ubc , ubx } \cs_new_protected:Npn \chemmacros_bm:n #1 { \bool_if:NTF \l__chemmacros_detect_bold_bool { \bm { #1 } } { #1 } } \cs_new_protected:Npn \chemmacros_bf:n #1 { \bool_if:NTF \l__chemmacros_detect_bold_bool { { \normalfont \bfseries #1 } } { { \normalfont #1 } } } \cs_new_protected:Npn \chemmacros_detect_bold:n #1 { \chemmacros_if_bold:TF { \mode_if_math:TF { \chemmacros_bm:n { #1 } } { \chemmacros_bf:n { #1 } } } { #1 } } % --------------------------------------------------------------------------- % transition state symbol \cs_new_protected:Npn \__chemmacros_transition_state: { \text { \skip_horizontal:n { .1ex } \hbox_overlap_right:n { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } } \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } } \rule [ .85ex ] { 1.3ex } { .05ex } \skip_horizontal:n { .1ex } } } \cs_new_protected:Npn \chemmacros_transition_state: { \ensuremath { \mathchoice { \displaystyle } { \textstyle } { \scriptstyle } { \scriptscriptstyle } \__chemmacros_transition_state: } } % \DeclareDocumentCommand? \cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state: % -------------------------------------------------------------------------- % let's make use of `chemformula' inside some of `chemmacros' commands: \cs_new_protected:Nn \chemmacros_atom:n { \mode_if_math:TF { \text { \chemmacros_inner_font: #1 } } { \group_begin: \chemmacros_inner_font: #1 \group_end: } } \cs_generate_variant:Nn \chemmacros_atom:n { V } \cs_new_protected:Npn \chemmacros_text:n #1 { \mode_if_math:TF { \text { #1 } } { #1 } } \tl_new:N \l__chemmacros_chemformula_tl \cs_new_protected:Npn \chemmacros_chemformula:n #1 { \group_begin: \cs_set_eq:NN \chemformula_font_inner: \chemmacros_inner_font: \chemformula_chcpd:nn {} { #1 } \group_end: } \cs_generate_variant:Nn \chemmacros_chemformula:n { x,V } % -------------------------------------------------------------------------- % particles, charges \NewDocumentCommand \NewChemParticle { mm } { \cs_if_free:NTF #1 { \chemmacros_define_particle:Nn #1 { #2 } } { \msg_error:nnn { chemmacros } { new-particle } { #1 } } } \NewDocumentCommand \RenewChemParticle { mm } { \cs_if_free:NTF #1 { \msg_error:nnn { chemmacros } { renew-particle } { #1 } } { \chemmacros_define_particle:Nn #1 { #2 } } } \NewDocumentCommand \DeclareChemParticle { mm } { \chemmacros_define_particle:Nn #1 { #2 } } \cs_new_protected:Nn \chemmacros_define_particle:Nn { \cs_set_protected:Npn #1 { \chemformula_chcpd:nn {} { #2 } \chemmacros_xspace: } } \NewChemParticle \el { e- } \NewChemParticle \prt { p+ } \NewChemParticle \ntr { n^0 } % -------------------------------------------------------------------------- % charges % circled charge signs: they are defined in the `chemformula' module: % use directly: \cs_new_protected:Npn \fplus { { \chemformula_fplus: } } \cs_new_protected:Npn \fminus { { \chemformula_fminus: } } % change output depending on circled-option \cs_new_eq:NN \chemmacros_plus: \chemformula_plus: \cs_new_eq:NN \chemmacros_minus: \chemformula_minus: \cs_new_protected:Npn \chemmacros_formal_plus: { \group_begin: \bool_set_true:N \l_chemformula_formal_charges_bool \chemformula_plus: \group_end: } \cs_new_protected:Npn \chemmacros_formal_minus: { \group_begin: \bool_set_true:N \l_chemformula_formal_charges_bool \chemformula_minus: \group_end: } \cs_new_protected:Npn \chemmacros_charge:n #1 { \chemformula_superscript:n { \chemmacros_detect_bold:n { #1 } } } \keys_define:nn { chemmacros / charges } { append .code:n = \chemmacros_option_deprecated:n { append } } \NewDocumentCommand \mch { o } { \IfNoValueTF { #1 } { \chemmacros_charge:n { \chemmacros_minus: } } { \chemmacros_charge:n { #1 \chemmacros_minus: } } } \NewDocumentCommand \pch { o } { \IfNoValueTF { #1 } { \chemmacros_charge:n { \chemmacros_plus: } } { \chemmacros_charge:n { #1 \chemmacros_plus: } } } \NewDocumentCommand \fmch { o } { \IfNoValueTF { #1 } { \chemmacros_charge:n { \chemmacros_formal_minus: } } { \chemmacros_charge:n { #1 \chemmacros_formal_minus: } } } \NewDocumentCommand \fpch { o } { \IfNoValueTF { #1 } { \chemmacros_charge:n { \chemmacros_formal_plus: } } { \chemmacros_charge:n { #1 \chemmacros_formal_plus: } } } \tl_new:N \l__chemmacros_partial_charge_format_tl \tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny } \cs_new_protected:Npn \delm { \mbox { \l__chemmacros_partial_charge_format_tl \c_math_toggle_token \delta \chemmacros_minus: \c_math_toggle_token } \chemmacros_xspace: } \cs_new_protected:Npn \delp { \mbox { \l__chemmacros_partial_charge_format_tl \c_math_toggle_token \delta \chemmacros_plus: \c_math_toggle_token } \chemmacros_xspace: } \cs_new_protected:Npn \fdelm { \mbox { \l__chemmacros_partial_charge_format_tl \c_math_toggle_token \delta \chemmacros_formal_minus: \c_math_toggle_token } \chemmacros_xspace: } \cs_new_protected:Npn \fdelp { \mbox { \l__chemmacros_partial_charge_format_tl \c_math_toggle_token \delta \chemmacros_formal_plus: \c_math_toggle_token } \chemmacros_xspace: } \cs_new_protected:Npn \scrm { \ensuremath { \scriptstyle \chemmacros_minus: } } \cs_new_protected:Npn \scrp { \ensuremath { \scriptstyle \chemmacros_plus: } } \cs_new_protected:Npn \fscrm { \ensuremath { \scriptstyle \chemmacros_formal_minus: } } \cs_new_protected:Npn \fscrp { \ensuremath { \scriptstyle \chemmacros_formal_plus: } } \cs_new_protected:Npn \fsscrm { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } } \cs_new_protected:Npn \fsscrp { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } } \keys_define:nn { chemmacros / charges } { partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl } % -------------------------------------------------------------------------- % ions, molecules % proton, hydroxide, hydronium/oxonium, water, nucleophile, electrophile \NewChemParticle \Hpl { H+ } \NewChemParticle \Hyd { OH- } \NewChemParticle \HtO { H3O+ } \NewChemParticle \El { E+ } \NewChemParticle \water { H2O } \NewDocumentCommand \chemmacros_Nu:w { o } { \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } } \bool_if:NTF \l__chemmacros_particle_elpair_bool { \chemmacros_elpair:n { Nu } \mch } { \chemmacros_chemformula:n { Nu- } } \chemmacros_xspace: } \AtBeginDocument { \bool_if:NTF \l__chemmacros_Nu_mathspec_bool { \cs_set_eq:NN \Nuc \chemmacros_Nu:w } { \cs_set_eq:NN \Nu \chemmacros_Nu:w } } \cs_new_protected:Npn \chemmacros_ba: { \bool_if:NTF \l__chemmacros_particle_elpair_bool { \chemmacros_elpair:n { ba } \mch } { \chemmacros_chemformula:n { ba- } } \chemmacros_xspace: } \NewDocumentCommand \ba { o } { \group_begin: \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } } \chemmacros_ba: \group_end: } \cs_new_protected:Npn \chemmacros_elpair:n #1 { \bool_if:NTF \l__chemmacros_chemfig_bool { \bool_if:NTF \l__chemmacros_elpair_dots_bool { \chlewis { 0: } { #1 } } { \chlewis { 0| } { #1 } } % { { \chemmacros_inner_font: #1 \chlewis { 0=| } { \vphantom { #1 } } } } } { \msg_error:nnn { chemmacros } { chemfig } { #1 } \chemmacros_atom:n { #1 } } } \bool_new:N \l__chemmacros_particle_elpair_bool \bool_new:N \l__chemmacros_elpair_dots_bool \keys_define:nn { chemmacros / particle } { elpair .choice: , elpair / false .code:n = { \bool_set_false:N \l__chemmacros_particle_elpair_bool } , elpair / dots .code:n = { \bool_set_true:N \l__chemmacros_particle_elpair_bool \bool_set_true:N \l__chemmacros_elpair_dots_bool } , elpair / dash .code:n = { \bool_set_true:N \l__chemmacros_particle_elpair_bool \bool_set_false:N \l__chemmacros_elpair_dots_bool } , elpair .default:n = dots } % -------------------------------------------------------------------------- % IUPAC \prop_new:N \l__chemmacros_iupac_prop \cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2 { \tl_set:Nx \l__chemmacros_tmpa_tl { \chemmacros_remove_backslash:N #1 } \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl { \msg_error:nnn { chemmacros } { new-iupac } { #1 } } { \prop_put:NVn \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl { #2 } } \chemmacros_make_iupac: } \cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2 { \tl_set:Nx \l__chemmacros_tmpa_tl { \chemmacros_remove_backslash:N #1 } \prop_put:NVn \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl { #2 } \chemmacros_make_iupac: } \cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2 { \tl_set:Nx \l__chemmacros_tmpa_tl { \chemmacros_remove_backslash:N #1 } \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl { \prop_put:NVn \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl { #2 } } { \msg_error:nnn { chemmacros } { renew-iupac } { #1 } } \chemmacros_make_iupac: } \cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2 { \tl_set:Nx \l__chemmacros_tmpa_tl { \chemmacros_remove_backslash:N #1 } \tl_set:Nx \l__chemmacros_tmpb_tl { \chemmacros_remove_backslash:N #2 } \prop_get:NVNTF \l__chemmacros_iupac_prop \l__chemmacros_tmpb_tl \l__chemmacros_tmpc_tl { \prop_put:NVV \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl \l__chemmacros_tmpc_tl } { \msg_error:nnnn { chemmacros } { let-iupac } { #1 } { #2 } } \chemmacros_make_iupac: } \cs_new_protected:Npn \chemmacros_define_deprecated_iupac:NN #1#2 { \chemmacros_define_iupac:Nn #1 { \msg_warning:nnnn { chemmacros } { command-deprecated } { #1 } { #2 } #2 } } \cs_new_protected:Npn \chemmacros_make_iupac: { \bool_if:NT \l__chemmacros_in_document_bool { \bool_if:NTF \l__chemmacros_inside_iupac_bool { \prop_map_inline:Nn \l__chemmacros_iupac_prop { \cs_set_protected:cpn { ##1 } { ##2 } } } { \bool_if:NF \l__chemmacros_iupac_restricted_bool { \bool_if:NTF \l__chemmacros_iupac_strict_bool { \prop_map_inline:Nn \l__chemmacros_iupac_prop { \cs_set_protected:cpn { ##1 } { ##2 } } } { \prop_map_inline:Nn \l__chemmacros_iupac_prop { \cs_if_exist:cF { ##1 } { \cs_set_protected:cpn { ##1 } { ##2 } } } } } } } } \AtBeginDocument { \chemmacros_make_iupac: } \NewDocumentCommand \DeclareChemIUPAC { mm } { \chemmacros_define_iupac:Nn #1 { #2 } } \NewDocumentCommand \NewChemIUPAC { mm } { \chemmacros_new_iupac:Nn #1 { #2 } } \NewDocumentCommand \RenewChemIUPAC { mm } { \chemmacros_renew_iupac:Nn #1 { #2 } } \NewDocumentCommand \LetChemIUPAC { mm } { \chemmacros_let_iupac:NN #1 #2 } \NewDocumentCommand \DeprecateChemIUPAC { mm } { \chemmacros_define_deprecated_iupac:NN #1 #2 } % stereo descriptors and other nomenclature commands % Cahn-Ingold-Prelog \dim_new:N \l__chemmacros_cip_kern_dim \dim_set:Nn \l__chemmacros_cip_kern_dim { .075em } \keys_define:nn { chemmacros / iupac } { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim } \NewDocumentCommand \cip { m } { \chemmacros_cip:n { #1 } } \cs_new_protected:Npn \chemmacros_cip:n #1 { ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) } \DeprecateChemIUPAC \Rcip \rectus \DeprecateChemIUPAC \Scip \sinister \NewChemIUPAC \rectus { \cip { R } } \NewChemIUPAC \sinister { \cip { S } } \LetChemIUPAC \R \rectus \LetChemIUPAC \S \sinister % TikZ needs : to be other \ExplSyntaxOff \protected\def\chemmacros@sconf#1% {% \begingroup \tikz[baseline,text height=1.5ex,text depth=.25ex] { \node[anchor=base] (chemmacros@@Sconf) {#1} ; \draw[->,thick,rotate=90] ($(chemmacros@@Sconf.center)+(20:.8em)$) arc (20:340:.8em); }% \endgroup } \protected\def\chemmacros@rconf#1% {% \begingroup \tikz[baseline,text height=1.5ex,text depth=.25ex] { \node[anchor=base] (chemmacros@@Rconf) {#1} ; \draw[<-,thick,rotate=90] ($(chemmacros@@Rconf.center)+(20:.8em)$) arc (20:340:.8em) ; }% \endgroup } \ExplSyntaxOn \NewDocumentCommand \Sconf { O{S} } { \chemmacros@sconf { #1 } } \NewDocumentCommand \Rconf { O{R} } { \chemmacros@rconf { #1 } } % E(ntgegen)/Z(usammen) \NewChemIUPAC \entgegen { \cip { E } } \NewChemIUPAC \zusammen { \cip { Z } } \LetChemIUPAC \E \entgegen \LetChemIUPAC \Z \zusammen % cis/trans \NewChemIUPAC \cis { \textit { cis } } \NewChemIUPAC \trans { \textit { trans } } % fac/mer \NewChemIUPAC \fac { \textit { fac } } \NewChemIUPAC \mer { \textit { mer } } % tert \NewChemIUPAC \tert { \textit { tert } } % Fischer \NewChemIUPAC \dexter { \textsc { d } } \NewChemIUPAC \laevus { \textsc { l } } \LetChemIUPAC \D \dexter \LetChemIUPAC \L \laevus % ortho/meta/para \NewChemIUPAC \ortho { \textit { o } } \NewChemIUPAC \meta { \textit { m } } \NewChemIUPAC \para { \textit { p } } % syn/anti \NewChemIUPAC \syn { \textit { syn } } \NewChemIUPAC \anti { \textit { anti } } % coordination chemistry \bool_new:N \l__chemmacros_bridge_super_bool \keys_define:nn { chemmacros / iupac } { bridge-number .choice: , bridge-number / sub .code:n = \bool_set_false:N \l__chemmacros_bridge_super_bool , bridge-number / super .code:n = \bool_set_true:N \l__chemmacros_bridge_super_bool , coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool , coord-use-hyphen .default:n = true } \cs_new_protected:Npn \chemformula_hapto:n #1 { \chemeta \chemformula_superscript:n { #1 } \bool_if:NT \l__chemmacros_coord_use_hyphen_bool { \chemmacros_break_point_hyphen: } } \cs_new_protected:Npn \chemformula_dento:n #1 { \chemkappa \chemformula_superscript:n { #1 } \bool_if:NT \l__chemmacros_coord_use_hyphen_bool { \chemmacros_break_point_hyphen: } } \cs_new_protected:Npn \chemformula_bridge:n #1 { \chemmu \tl_if_blank:nF { #1 } { \bool_if:NTF \l__chemmacros_bridge_super_bool { \chemformula_superscript:n { #1 } } { \chemformula_subscript:n { #1 } } } \bool_if:NT \l__chemmacros_coord_use_hyphen_bool { \chemmacros_break_point_hyphen: } } \NewChemIUPAC \hapto { \chemformula_hapto:n } \NewChemIUPAC \dento { \chemformula_dento:n } \NewChemIUPAC \bridge { \chemformula_bridge:n } % attachments to heteroatoms / added hydrogen \NewChemIUPAC \hydrogen { \textit { H } } \NewChemIUPAC \oxygen { \textit { O } } \NewChemIUPAC \nitrogen { \textit { N } } \NewChemIUPAC \sulfur { \textit { S } } \NewChemIUPAC \phosphorus { \textit { P } } \LetChemIUPAC \H \hydrogen \LetChemIUPAC \O \oxygen \LetChemIUPAC \N \nitrogen \LetChemIUPAC \Sf \sulfur \LetChemIUPAC \P \phosphorus % language specific settings \AtBeginDocument { \bool_if:NT \l__chemmacros_italian_bool { \NewChemIUPAC \sin { \textit { sin } } \NewChemIUPAC \ter { \textit { ter } } } } % greek letters \NewChemIUPAC \a { \chemalpha } \NewChemIUPAC \b { \chembeta } \NewChemIUPAC \g { \chemgamma } \NewChemIUPAC \d { \chemdelta } \NewChemIUPAC \k { \chemkappa } \NewChemIUPAC \m { \chemmu } \NewChemIUPAC \n { \chemeta } \NewChemIUPAC \w { \chemomega } % \iupac (basically the same as bpchem's \IUPAC) % - allows multiple breaking points as compound names can get really long and % especially in multicolumn documents can span more than two lines % - add a (very) little space before the hyphen and a little negative space % after it % - add a little space at breaking points if not broken % - enables all naming commands regardless if they're definied otherwise or not \cs_new_protected:Nn \chemmacros_allow_hyphens: { \chemmacros_nobreak: \skip_horizontal:N \c_zero_dim } \dim_new:N \l__chemmacros_iupac_hyphen_pre_dim \dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em } \dim_new:N \l__chemmacros_iupac_hyphen_post_dim \dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em } \dim_new:N \l__chemmacros_iupac_break_dim \dim_set:Nn \l__chemmacros_iupac_break_dim { .03em } \keys_define:nn { chemmacros / iupac } { hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim , hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim , break-space .dim_set:N = \l__chemmacros_iupac_break_dim } \cs_new_protected:Nn \chemmacros_break_point_hyphen: { \chemmacros_nobreak: \tex_discretionary:D { - } { } { \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim - \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim } \chemmacros_allow_hyphens: } \cs_new_protected:Npn \chemmacros_break_point: { \chemmacros_nobreak: \tex_discretionary:D { - } { } { \tex_kern:D \l__chemmacros_iupac_break_dim } \chemmacros_allow_hyphens: } \cs_new_protected:Npn \chemmacros_superscript:n #1 { \mode_if_math:TF { \sb {#1} } { \textsuperscript {#1} } } \bool_new:N \l__chemmacros_inside_iupac_bool \char_set_active_eq:NN | \chemmacros_break_point: \char_set_active_eq:NN ^ \chemmacros_superscript:n \group_begin: \char_set_catcode_active:N \| \char_set_catcode_active:N \^ \cs_new_protected:Npn \chemmacros_iupac:n #1 { \group_begin: \bool_set_true:N \l__chemmacros_inside_iupac_bool \chemmacros_make_iupac: \chemmacros_ignore_spaces: \cs_set_eq:NN \- \chemmacros_break_point_hyphen: \chemmacros_define_deprecated:NN \| | \chemmacros_define_deprecated:NN \^ ^ \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl { \char_set_catcode_active:N \| \char_set_catcode_active:N \^ } {#1} \l__chemmacros_tmpa_tl \group_end: } \group_end: % Thanks to Joseph Wright and Enrico Gregorio for the help on the curious % redefinition of \- and the end of the compilation % see http://tex.stackexchange.com/q/42405/5049 for reference \cs_set_protected:Npx \| { \exp_not:o { \| } } \cs_set_protected:Npx \- { \exp_not:o { \- } } \cs_set_eq:NN \@dischyph \- \NewDocumentCommand \iupac { } { \chemmacros_iupac:n } % -------------------------------------------------------------------------- % latin phrases \tl_new:N \l__chemmacros_latin_format_tl \tl_set:Nn \l__chemmacros_latin_format_tl { \itshape } \keys_define:nn { chemmacros / latin } { format . tl_set:N = \l__chemmacros_latin_format_tl } \cs_new_protected:Npn \chemmacros_latin:n #1 { { \l__chemmacros_latin_format_tl #1 } } \prop_new:N \l__chemmacros_latin_prop \cs_new_protected:Npn \chemmacros_new_latin:Nn #1#2 { \cs_if_free:NTF #1 { \cs_new_protected:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } } { \msg_error:nnn { chemmacros } { new-latin } { #1 } } } \cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2 { \cs_if_free:NTF #1 { \cs_new_protected:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } } { \cs_set_protected:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 } } } \cs_new_protected:Npn \chemmacros_renew_latin:Nn #1#2 { \prop_if_in:NnTF \l__chemmacros_latin_prop { #1 } { \cs_set:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } } { \msg_error:nnn { chemmacros } { renew-latin } { #1 } } } \NewDocumentCommand \NewChemLatin { mm } { \chemmacros_new_latin:Nn #1 { #2 } } \NewDocumentCommand \RenewChemLatin { mm } { \chemmacros_renew_latin:Nn #1 { #2 } } \NewDocumentCommand \DeclareChemLatin { mm } { \chemmacros_define_latin:Nn #1 { #2 } } \AtBeginDocument { \bool_if:NTF \l__chemmacros_chemstyle_bool { \AfterPackage* { chemstyle } { \cs_undefine:N \invacuo \cs_set_eq:NN \chemmacros_latin:n \cst@latin } } { \cs_new_eq:NN \latin \chemmacros_latin:n } \NewChemLatin \insitu { in~situ } \NewChemLatin \abinitio { ab~initio } \NewChemLatin \invacuo { in~vacuo } } % --------------------------------------------------------------------------- % % acid / base \tl_new:N \l__chemmacros_k_acid_tl \tl_new:N \l__chemmacros_k_base_tl \tl_new:N \l__chemmacros_k_water_tl % \bool_new:N \l__chemmacros_subscript_lowercase_bool \tl_set:Nn \l__chemmacros_k_acid_tl { \chemmacros_translate:n {K-acid} } \tl_set:Nn \l__chemmacros_k_base_tl { \chemmacros_translate:n {K-base} } \tl_set:Nn \l__chemmacros_k_water_tl { \chemmacros_translate:n {K-water} } \keys_define:nn { chemmacros / acid-base } { p-style .choice: , p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl , p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit , p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup , K-acid .tl_set:N = \l__chemmacros_k_acid_tl , K-base .tl_set:N = \l__chemmacros_k_base_tl , K-water .tl_set:N = \l__chemmacros_k_water_tl , subscript .code:n = \chemmacros_option_deprecated:n {#1} % subscript / lowercase .code:n = % \bool_set_true:N \l__chemmacros_subscript_lowercase_bool , % subscript / uppercase .code:n = % \bool_set_false:N \l__chemmacros_subscript_lowercase_bool } \cs_new_eq:NN \chemmacros_p_style:n \textup \cs_new_protected:Npn \Ka { \ensuremath { \chemmacros_detect_bold:n { K \c_math_subscript_token { \l__chemmacros_k_acid_tl } } } \chemmacros_xspace: } \cs_new_protected:Npn \Kb { \ensuremath { \chemmacros_detect_bold:n { K \c_math_subscript_token { \l__chemmacros_k_base_tl } } } \chemmacros_xspace: } \cs_new_protected:Npn \Kw { \ensuremath { \chemmacros_detect_bold:n { K \c_math_subscript_token { \l__chemmacros_k_water_tl } } } \chemmacros_xspace: } \cs_new_protected:Npn \chemmacros_p:n #1 { \group_begin: \mbox { \chemmacros_p_style:n { p } \ensuremath { #1 } } \group_end: } \NewDocumentCommand \p { m } { \chemmacros_p:n { #1 } } \cs_new_protected:Npn \pH { \chemmacros_p:n { \chemmacros_chemformula:n { H } } \chemmacros_xspace: } \cs_new_protected:Npn \pOH { \chemmacros_p:n { \chemmacros_chemformula:n { OH } } \chemmacros_xspace: } \NewDocumentCommand \pKa { o } { \chemmacros_p:n { \Ka \IfNoValueF { #1 } { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } } } \chemmacros_xspace: } \NewDocumentCommand \pKb { o } { \chemmacros_p:n { \Kb \IfNoValueF { #1 } { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } } } \chemmacros_xspace: } % -------------------------------------------------------------------------- % units \DeclareSIUnit { \atm } { atm } \DeclareSIUnit { \atmosphere } { atm } \DeclareSIUnit { \calory } { cal } \DeclareSIUnit { \cal } { cal } \AtBeginDocument { \bool_if:NF \l__chemmacros_chemstyle_bool { \DeclareSIUnit { \cmc } { \cubic\centi\metre } \DeclareSIUnit { \molar } { \mole\per\cubic\deci\metre } \DeclareSIUnit { \Molar } { \textsc{m} } } } \DeclareSIUnit { \moLar } { \mole\per\liter } \DeclareSIUnit { \MolMass } { \gram\per\mole } \DeclareSIUnit { \normal } { \textsc{n} } \DeclareSIUnit { \torr } { torr } % -------------------------------------------------------------------------- % reaction mechanisms % \mech[] % - 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)