% --------------------------------------------------------------------------
% the CHEMMACROS package
%
% loads of little helpers for chemists
%
% --------------------------------------------------------------------------
% Clemens Niederberger
% --------------------------------------------------------------------------
% https://github.org/cgnieder/chemmacros/
% contact@mychemistry.eu
% --------------------------------------------------------------------------
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact me.
% --------------------------------------------------------------------------
% Copyright 2011-2015 Clemens Niederberger
%
% This work may be distributed and/or modified under the
% conditions of the LaTeX Project Public License, either version 1.3
% of this license or (at your option) any later version.
% The latest version of this license is in
% http://www.latex-project.org/lppl.txt
% and version 1.3 or later is part of all distributions of LaTeX
% version 2005/12/01 or later.
%
% This work has the LPPL maintenance status `maintained'.
%
% The Current Maintainer of this work is Clemens Niederberger.
% --------------------------------------------------------------------------
\RequirePackage{ expl3 , xparse , l3keys2e }
\def\chemmacros@version{4.7}
\def\chemmacros@date{2015/02/08}
\ProvidesExplPackage
{chemmacros}
{\chemmacros@date}
{\chemmacros@version}
{loads of little helpers for chemists (CN)}
% --------------------------------------------------------------------------
% check expl3 version:
\@ifpackagelater { expl3 } { 2013/12/14 }
{ }
{
\PackageError { chemmacros } { Support~package~expl3~too~old }
{
You~need~to~update~your~installation~of~the~bundles~'l3kernel'~and~
'l3packages'.\MessageBreak
Loading~chemmacros~will~abort!
}
\tex_endinput:D
}
% --------------------------------------------------------------------------
% variants of kernel commands:
\cs_generate_variant:Nn \prop_if_in:NnTF { NV , Nx }
\cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx }
\cs_generate_variant:Nn \prop_get:NnNTF { NV }
\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV }
\cs_generate_variant:Nn \tl_if_eq:nnTF { V }
\cs_generate_variant:Nn \tl_const:cn { cV }
\cs_generate_variant:Nn \tl_to_lowercase:n { f }
% --------------------------------------------------------------------------
% load required packages
% the technical ones:
\RequirePackage { environ , scrlfile , etoolbox , translations }
% related to other topics like mathematics or graphics:
\RequirePackage { xfrac , siunitx , tikz, mathtools , bm }
% other packages of this bundle -- ghsystem is not loaded here but at the end
% of the preamble depending on a package option:
\RequirePackage { chemformula , chemgreek }
% TikZ libraries (the don't like expl3 syntax):
\ExplSyntaxOff
\usetikzlibrary{calc,arrows}
\ExplSyntaxOn
% --------------------------------------------------------------------------
% boolean variables for the package options
\bool_new:N \l__chemmacros_xspace_bool
\bool_set_true:N \l__chemmacros_xspace_bool
\bool_new:N \l__chemmacros_circled_bool
\bool_set_true:N \l__chemmacros_circled_bool
\bool_new:N \l__chemmacros_circled_formal_bool
\bool_set_true:N \l__chemmacros_circled_formal_bool
\bool_new:N \l__chemmacros_circled_chem_bool
\bool_set_true:N \l__chemmacros_circled_chem_bool
\bool_new:N \l__chemmacros_EZ_cool_bool
\bool_new:N \l__chemmacros_Nu_mathspec_bool
\bool_new:N \l__chemmacros_chemstyle_bool
\bool_new:N \l__chemmacros_hyperref_bool
\bool_new:N \l__chemmacros_varioref_bool
\bool_new:N \l__chemmacros_chemfig_bool
\bool_new:N \l__chemmacros_ghsystem_bool
% \bool_set_true:N \l__chemmacros_ghsystem_bool
\bool_new:N \l__chemmacros_iupac_restricted_bool
\bool_new:N \l__chemmacros_iupac_strict_bool
\bool_new:N \l__chemmacros_in_document_bool
\AtBeginDocument
{
\bool_set_true:N \l__chemmacros_in_document_bool
\@ifpackageloaded { chemstyle }
{ \bool_set_true:N \l__chemmacros_chemstyle_bool }
{ \bool_set_false:N \l__chemmacros_chemstyle_bool }
\@ifpackageloaded { varioref }
{ \bool_set_true:N \l__chemmacros_varioref_bool }
{ \bool_set_false:N \l__chemmacros_varioref_bool }
\@ifpackageloaded { hyperref }
{ \bool_set_true:N \l__chemmacros_hyperref_bool }
{ \bool_set_false:N \l__chemmacros_hyperref_bool }
\@ifpackageloaded { chemfig }
{ \bool_set_true:N \l__chemmacros_chemfig_bool }
{ \bool_set_false:N \l__chemmacros_chemfig_bool }
}
% --------------------------------------------------------------------------
% warning / error messages
\msg_new:nnnn { chemmacros } { language-not-defined }
{ The~ language~ `#1'~ is~ not~ defined~ by~ chemmacros. }
{
You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~
`english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~
Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language.
}
\msg_new:nnnn { chemmacros } { already-defined }
{ The~ command~ #1~ is~ already~ defined. }
{
The~ command~ #1~ has~ already~ been~ otherwise.~ chemmacros~ also~ tries~
to~ define~ it~ and~ fails.~
}
\msg_new:nnnn { chemmacros } { not-defined }
{ The~ command~ #1~ is~ not~ defined,~ yet. }
{
The~ command~ #1~ is~ not~ defined,~ yet.~ chemmacros~ tries~ to~
redefine~ it~ and~ fails.~
}
\msg_new:nnnn { chemmacros } { option-deprecated }
{ The~ option~ `#1'~ is~ deprecated.~ I~ will~ ignore~ it. }
{
The~ package~ option~ `#1'~ is~ deprecated~ and~ not~ used~ by~
chemmacros~ any~ more.~ It~ will~ therefore~ simply~ be~ ignored.
}
\msg_new:nnnn { chemmacros } { command-deprecated }
{
The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
\token_to_str:N #2 \c_space_tl instead.
}
{
The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
\token_to_str:N #2 \c_space_tl instead.
}
\msg_new:nnnn { chemmacros } { command-dropped }
{
The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~
sorry.
}
{
The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~
sorry.
}
\msg_new:nnnn { chemmacros } { new-particle }
{
The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
defined.
}
{
You've~ tried~ to~ define~ a~ particle~ with~ \token_to_str:N
\NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1
\c_space_tl already~ exists.~ Please~ choose~ another~ name.
}
\msg_new:nnnn { chemmacros } { renew-particle }
{ The~ particle~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
{
You've~ tried~ to~ renew~ the~ particle~ \token_to_str:N #1 ,~ but~ it~
doesn't~ exist.
}
\msg_new:nnnn { chemmacros } { new-latin }
{
The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
defined.
}
{
You've~ tried~ to~ define~ a~ latin~ phrase~ with~\token_to_str:N
\NewChemLatin ,~ but~ the~ command~ sequence~ \token_to_str:N #1
\c_space_tl already~ exists.~ Please~ choose~ another~ name.
}
\msg_new:nnnn { chemmacros } { renew-latin }
{ The~ latin~ phrase \token_to_str:N #1 \c_space_tl is~ not~ defined. }
{
You've~ tried~ to~ renew~ the~ latin~ phrase~ \token_to_str:N #1 ,~ but~
it~ doesn't~ exist.
}
\msg_new:nnnn { chemmacros } { new-nmr }
{
The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
defined.
}
{
You've~ tried~ to~ define~ a~ NMR~ command~ with~\token_to_str:N
\NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1
\c_space_tl already~ exists.~ Please~ choose~ another~ name.
}
\msg_new:nnnn { chemmacros } { renew-nmr }
{ The~ NMR~ command~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
{
You've~ tried~ to~ renew~ the~ NMR~ command~ \token_to_str:N #1 ,~ but~
it~ doesn't~ exist.
}
\msg_new:nnnn { chemmacros } { new-phase }
{
The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
defined.
}
{
You've~ tried~ to~ define~ a~ phase~ with~ \token_to_str:N
\NewChemPhase ,~ but~ the~ command~ sequence~ \token_to_str:N #1
\c_space_tl already~ exists.~ Please~ choose~ another~ name.
}
\msg_new:nnnn { chemmacros } { renew-phase }
{ The~ phase~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
{
You've~ tried~ to~ renew~ the~ phase~ \token_to_str:N #1 ,~ but~ it~
doesn't~ exist.
}
\msg_new:nnnn { chemmacros } { new-iupac }
{
The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ already~
defined.
}
{
You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~
\token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~
\token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~
or~ use~ \token_to_str:N \RenewChemIUPAC .
}
\msg_new:nnnn { chemmacros } { renew-iupac }
{
The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ not~
defined.
}
{
You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~
it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
instead.
}
\msg_new:nnnn { chemmacros } { let-iupac }
{
The~ iupac~ naming~ command~ \token_to_str:N #2 \c_space_tl is~ not~
defined.
}
{
You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~
iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~
Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~
\token_to_str:N #2 \c_space_tl first.
}
\msg_new:nnnn { chemmacros } { ox }
{ \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . }
{ \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . }
\msg_new:nnnn { chemmacros } { OX }
{ \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . }
{ \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . }
\msg_new:nnnn { chemmacros } { redox }
{ \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . }
{ \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . }
\msg_new:nnnn { chemmacros } { chemfig }
{
You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~
\exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~
properly~ \msg_line_context: .
}
{
You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~
\exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~
properly~ \msg_line_context: .
}
\msg_new:nnnn { chemmacros } { new-state }
{
The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState
\c_space_tl to~ alter~ it~ \msg_line_context: .
}
{
The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState
\c_space_tl to~ alter~ it~ \msg_line_context: .
}
\msg_new:nnnn { chemmacros } { renew-state }
{
The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N
\NewChemState \c_space_tl to~ create~ it~ \msg_line_context: .
}
{
The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N
\NewChemState \c_space_tl to~ create ~it~ \msg_line_context: .
}
\msg_new:nnn { chemmacros } { state-syntax }
{
You're~ using~ a~ no~ longer~ recommended~ syntax~ to~ (re-)define~ a~
state~ variable~ \msg_line_context: .~ This~ syntax~ may~ deprecate~ and~
be~ removed~ in~ the~ future.
}
% declare an option as deprecated:
\cs_new_protected:Npn \chemmacros_option_deprecated:n #1
{ \msg_warning:nnn { chemmacros } { option-deprecated } { #1 } }
% define a deprecated command with hints to the corresponding new one:
\cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2
{
\cs_set_protected:Npn #1
{
\msg_warning:nnxx { chemmacros } { command-deprecated }
{ #1 } { #2 }
#2
}
}
\NewDocumentCommand \DeclareChemDeprecated { mm }
{ \chemmacros_define_deprecated:NN #1 #2 }
% define a command as dropped!
\cs_new_protected:Npn \chemmacros_define_dropped:N #1
{
\cs_set_protected:Npn #1
{ \msg_error:nnn { chemmacros } { command-dropped } { #1 } }
}
\NewDocumentCommand \DeclareChemDropped { m }
{ \chemmacros_define_dropped:N #1 }
% --------------------------------------------------------------------------
% temporary variables
\tl_new:N \l__chemmacros_tmpa_tl
\tl_new:N \l__chemmacros_tmpb_tl
\int_new:N \l__chemmacros_tmpa_int
\box_new:N \l__chemmacros_tmpa_box
% --------------------------------------------------------------------------
% language settings:
\bool_new:N \l__chemmacros_language_auto_bool
\bool_set_true:N \l__chemmacros_language_auto_bool
% this token list will hold the chosen language for chemmacros; since the
% language is either chosen automatically or by option it is only available at
% begin document
\tl_new:N \l_chemmacros_language_tl
\tl_set:Nn \l_chemmacros_language_tl { english }
\tl_new:N \l__chemmacros_current_language_tl
% translate the key #1
\cs_new:Npn \chemmacros_translate:n #1
{
\bool_if:NTF \l__chemmacros_language_auto_bool
{ \GetTranslation{#1} }
{ \GetTranslationFor{\l_chemmacros_language_tl}{#1} }
}
\AtBeginDocument{
\bool_if:NTF \l__chemmacros_language_auto_bool
{
\tl_set:Nx \l_chemmacros_language_tl
{ \@trnslt@language{\@trnslt@current@language} }
}
{
\tl_set_eq:NN
\l_chemmacros_language_tl
\l__chemmacros_current_language_tl
}
}
% --------------------------------------------------------------------------
% package options
% circled => circle charges
% detect-bold => behaviour when font series bold
% EZ => cool or chemmacros version of \E
% german => change pKA => pKS etc
% iupac => behaviour of nomenclature commands
% ngerman => an alias :)
% ghsystem => load ghsystem or don't
% method => use `chemformula' or `mhchem'
% strict => errors or warnings
% synchronize => let particles et.al. adapt chemformula's font selection
% ugreek => behaviour of \chemDelta, \chemalpha, ...
% version=1 => compatibility for documents set with v1.*
% xspace => add an \xspace after a whole bunch of macros
% this boolean has to be public since the other packages of the bundle may
% want to know its value
\bool_new:N \l__chemmacros_detect_bold_bool
\bool_set_true:N \l__chemmacros_detect_bold_bool
\bool_new:N \l__chemmacros_option_greek_set_bool
\bool_new:N \l__chemmacros_use_upgreek_bool
\bool_new:N \l__chemmacros_use_textgreek_bool
\bool_new:N \l__chemmacros_use_kpfonts_bool
\bool_new:N \l__chemmacros_use_newtx_bool
\cs_new:Npn \chemmacros_inner_font: {}
\keys_define:nn { chemmacros / option }
{
bpchem .code:n = \chemmacros_option_deprecated:n { bpchem } ,
circletype .choice: ,
circletype / math .code:n =
{ \bool_set_false:N \l__chemmacros_circled_chem_bool } ,
circletype / chem .code:n =
{ \bool_set_true:N \l__chemmacros_circled_chem_bool } ,
circletype .default:n = chem ,
circled .choice: ,
circled / none .code:n =
{
\bool_set_false:N \l__chemmacros_circled_bool
\bool_set_false:N \l__chemmacros_circled_formal_bool
} ,
circled / formal .code:n =
{
\bool_set_true:N \l__chemmacros_circled_bool
\bool_set_true:N \l__chemmacros_circled_formal_bool
} ,
circled / all .code:n =
{
\bool_set_true:N \l__chemmacros_circled_bool
\bool_set_false:N \l__chemmacros_circled_formal_bool
} ,
circled .default:n = all ,
detect-bold .code:n = \chemmacros_option_deprecated:n { detect-bold } ,
EZ .code:n = \chemmacros_option_deprecated:n { EZ } ,
german .code:n =
\tl_set:Nn \l__chemmacros_current_language_tl { german } ,
ngerman .code:n =
\tl_set:Nn \l__chemmacros_current_language_tl { ngerman } ,
ghsystem .bool_set:N = \l__chemmacros_ghsystem_bool ,
ghsystem .default:n = true ,
iupac .choice: ,
iupac / restricted .code:n =
\bool_set_true:N \l__chemmacros_iupac_restricted_bool
\bool_set_false:N \l__chemmacros_iupac_strict_bool ,
iupac / auto .code:n =
\bool_set_false:N \l__chemmacros_iupac_restricted_bool
\bool_set_false:N \l__chemmacros_iupac_strict_bool ,
iupac / strict .code:n =
\bool_set_false:N \l__chemmacros_iupac_restricted_bool
\bool_set_true:N \l__chemmacros_iupac_strict_bool ,
language .code:n =
\tl_if_eq:nnTF { #1 } { auto }
{ \bool_set_true:N \l__chemmacros_language_auto_bool }
{
\bool_set_false:N \l__chemmacros_language_auto_bool
\tl_set:Nn \l__chemmacros_current_language_tl { #1 }
} ,
method .choice: ,
method / chemformula .code:n =
\chemmacros_option_deprecated:n { method } ,
method / mhchem .code:n =
\chemmacros_option_deprecated:n { method } ,
Nu .choice: ,
Nu / mathspec .code:n =
\bool_set_true:N \l__chemmacros_Nu_mathspec_bool ,
Nu / chemmacros .code:n =
\bool_set_false:N \l__chemmacros_Nu_mathspec_bool ,
strict .code:n =
\chemmacros_option_deprecated:n { strict } ,
synchronize .choice: ,
synchronize / true .code:n =
\cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: ,
synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} ,
synchronize .default:n = true ,
greek .choice: ,
greek / upgreek .code:n =
\chemgreek_activate_mapping:n { upgreek }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / textgreek .code:n =
\chemgreek_activate_mapping:n { textgreek }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / kpfonts .code:n =
\chemgreek_activate_mapping:n { kpfonts }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / newtx .code:n =
\chemgreek_activate_mapping:n { newtx }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / mathdesign .code:n =
\chemgreek_activate_mapping:n { mathdesign }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / fourier .code:n =
\chemgreek_activate_mapping:n { fourier }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / textalpha .code:n =
\chemgreek_activate_mapping:n { textalpha }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / math .code:n =
\chemgreek_activate_mapping:n { default }
\bool_set_true:N \l__chemmacros_option_greek_set_bool ,
greek / auto .code:n =
\bool_set_false:N \l__chemmacros_option_greek_set_bool ,
greek .default:n = auto ,
upgreek .code:n = \chemmacros_option_deprecated:n { upgreek } ,
version .code:n = \chemmacros_option_deprecated:n { version } ,
cmversion .code:n = \chemmacros_option_deprecated:n { cmversion } ,
cmversion .choice: ,
xspace .bool_set:N = \l__chemmacros_xspace_bool ,
xspace .default:n = true
}
\ProcessKeysOptions { chemmacros / option }
% --------------------------------------------------------------------------
% set up a few things:
% - is `ghsystem' requested?
% - do we need `xspace'?
% - what about the greek letters?
\seq_new:N \l__chemmacros_greek_packages_seq
\prop_new:N \l__chemmacros_greek_mapping_prop
\cs_new_protected:Npn \chemmacros_add_greek_package_mapping:nn #1#2
{
\seq_put_right:Nn \l__chemmacros_greek_packages_seq {#1}
\prop_put:Nnn \l__chemmacros_greek_mapping_prop {#1} {#2}
}
\cs_generate_variant:Nn \chemgreek_activate_mapping:n { V }
\cs_new_protected:Npn \__chemmacros_select_greek_mapping:n #1
{
\bool_if:NF \l__chemmacros_option_greek_set_bool
{
\@ifpackageloaded { #1 }
{
\prop_get:NnN
\l__chemmacros_greek_mapping_prop
{ #1 }
\l__chemmacros_tmpa_tl
\chemgreek_activate_mapping:V \l__chemmacros_tmpa_tl
\bool_set_true:N \l__chemmacros_option_greek_set_bool
\seq_map_break:
}
{ }
}
}
\chemmacros_add_greek_package_mapping:nn {upgreek} {upgreek}
\chemmacros_add_greek_package_mapping:nn {textgreek} {textgreek}
\chemmacros_add_greek_package_mapping:nn {mathdesign} {mathdesign}
\chemmacros_add_greek_package_mapping:nn {kpfonts} {kpfonts}
\chemmacros_add_greek_package_mapping:nn {newtxmath} {newtx}
\chemmacros_add_greek_package_mapping:nn {fourier} {fourier}
\chemmacros_add_greek_package_mapping:nn {textalpha} {textalpha}
\AtEndPreamble
{
\bool_if:NT \l__chemmacros_ghsystem_bool
{ \RequirePackage { ghsystem } }
\bool_if:NT \l__chemmacros_xspace_bool
{ \RequirePackage { xspace } }
\seq_map_function:NN
\l__chemmacros_greek_packages_seq
\__chemmacros_select_greek_mapping:n
}
\cs_new_protected:Npn \chemmacros_xspace:
{ \bool_if:NT \l__chemmacros_xspace_bool { \xspace } }
% --------------------------------------------------------------------------
% TikZ drawings - helper macros
\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2
{ \tikzpicture[#1] #2 \endtikzpicture }
\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { fn,xn }
\cs_new_protected:Npn \chemmacros_tikz_draw:n #1
{ \draw[#1] }
\cs_generate_variant:Nn \chemmacros_tikz_draw:n { f,x }
\cs_new_protected:Npn \chemmacros_tikz_node:n #1
{ \node[#1] }
\cs_generate_variant:Nn \chemmacros_tikz_node:n { f,x }
\cs_new_protected:Npn \chemmacros_tikz_shade:n #1
{ \shade[#1] }
\cs_generate_variant:Nn \chemmacros_tikz_shade:n { f,x }
\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1
{ \shadedraw[#1] }
\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { f,x }
\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1
{ node[#1] }
\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { f,x }
% --------------------------------------------------------------------------
% a few general functions:
\cs_new_eq:NN \chemmacros_leave_vmode: \chemformula_leave_vmode:
\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D
\cs_new_eq:NN \chemmacros_nobreak: \chemformula_nobreak:
\cs_new_eq:NN \chemmacros_allow_break: \chemformula_allow_break:
\cs_new_eq:NN \chemmacros_skip_nobreak:N \chemformula_skip_nobreak:N
\cs_new:Npn \chemmacros_remove_backslash:N #1
{ \exp_after:wN \use_none:n \token_to_str:N #1 }
\prg_new_protected_conditional:Npnn \chemmacros_if_is_cs:n #1 { T,F,TF }
{
\tl_set:Nx \l__chemmacros_tmpa_tl { \token_if_cs:NTF #1 { } { x } }
\tl_if_blank:VTF \l__chemmacros_tmpa_tl
{ \prg_return_true: }
{ \prg_return_false: }
}
% detection and handling of bold face:
\prg_new_protected_conditional:Npnn \chemmacros_if_bold: { T,F,TF }
{
\seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
{ \prg_return_true: }
{ \prg_return_false: }
}
\seq_new:N \l__chemmacros_if_bf_seq
\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , }
{
b , bc , bm , bx , bux ,
eb , ebc , ebx , mb ,
sb , sbc , sbx ,
ub , ubc , ubx
}
\cs_new_protected:Npn \chemmacros_bm:n #1
{
\bool_if:NTF \l__chemmacros_detect_bold_bool
{ \bm { #1 } }
{ #1 }
}
\cs_new_protected:Npn \chemmacros_bf:n #1
{
\bool_if:NTF \l__chemmacros_detect_bold_bool
{ { \normalfont \bfseries #1 } }
{ { \normalfont #1 } }
}
\cs_new_protected:Npn \chemmacros_detect_bold:n #1
{
\chemmacros_if_bold:TF
{
\mode_if_math:TF
{ \chemmacros_bm:n { #1 } }
{ \chemmacros_bf:n { #1 } }
}
{ #1 }
}
% ---------------------------------------------------------------------------
% transition state symbol
\cs_new_protected:Npn \__chemmacros_transition_state:
{
\text
{
\skip_horizontal:n { .1ex }
\hbox_overlap_right:n
{ \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
\hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
\rule [ .85ex ] { 1.3ex } { .05ex }
\skip_horizontal:n { .1ex }
}
}
\cs_new_protected:Npn \chemmacros_transition_state:
{
\ensuremath
{
\mathchoice
{ \displaystyle }
{ \textstyle }
{ \scriptstyle }
{ \scriptscriptstyle }
\__chemmacros_transition_state:
}
}
% \DeclareDocumentCommand?
\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state:
% --------------------------------------------------------------------------
% let's make use of `chemformula' inside some of `chemmacros' commands:
\cs_new_protected:Nn \chemmacros_atom:n
{
\mode_if_math:TF
{ \text { \chemmacros_inner_font: #1 } }
{ \group_begin: \chemmacros_inner_font: #1 \group_end: }
}
\cs_generate_variant:Nn \chemmacros_atom:n { V }
\cs_new_protected:Npn \chemmacros_text:n #1
{ \mode_if_math:TF { \text { #1 } } { #1 } }
\tl_new:N \l__chemmacros_chemformula_tl
\cs_new_protected:Npn \chemmacros_chemformula:n #1
{
\group_begin:
\cs_set_eq:NN \chemformula_font_inner: \chemmacros_inner_font:
\chemformula_chcpd:nn {} { #1 }
\group_end:
}
\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V }
% --------------------------------------------------------------------------
% particles, charges
\NewDocumentCommand \NewChemParticle { mm }
{
\cs_if_free:NTF #1
{ \chemmacros_define_particle:Nn #1 { #2 } }
{ \msg_error:nnn { chemmacros } { new-particle } { #1 } }
}
\NewDocumentCommand \RenewChemParticle { mm }
{
\cs_if_free:NTF #1
{ \msg_error:nnn { chemmacros } { renew-particle } { #1 } }
{ \chemmacros_define_particle:Nn #1 { #2 } }
}
\NewDocumentCommand \DeclareChemParticle { mm }
{ \chemmacros_define_particle:Nn #1 { #2 } }
\cs_new_protected:Nn \chemmacros_define_particle:Nn
{
\cs_set_protected:Npn #1
{
\chemformula_chcpd:nn {} { #2 }
\chemmacros_xspace:
}
}
\NewChemParticle \el { e- }
\NewChemParticle \prt { p+ }
\NewChemParticle \ntr { n^0 }
% --------------------------------------------------------------------------
% charges
% circled charge signs: they are defined in the `chemformula' module:
% use directly:
\cs_new_protected:Npn \fplus { { \chemformula_fplus: } }
\cs_new_protected:Npn \fminus { { \chemformula_fminus: } }
% change output depending on circled-option
\cs_new_eq:NN \chemmacros_plus: \chemformula_plus:
\cs_new_eq:NN \chemmacros_minus: \chemformula_minus:
\cs_new_protected:Npn \chemmacros_formal_plus:
{
\group_begin:
\bool_set_true:N \l__chemformula_formal_charges_bool
\chemformula_plus:
\group_end:
}
\cs_new_protected:Npn \chemmacros_formal_minus:
{
\group_begin:
\bool_set_true:N \l__chemformula_formal_charges_bool
\chemformula_minus:
\group_end:
}
\cs_new_protected:Npn \chemmacros_charge:n #1
{
\chemformula_superscript:n
{ \chemmacros_detect_bold:n { #1 } }
}
\keys_define:nn { chemmacros / charges }
{ append .code:n = \chemmacros_option_deprecated:n { append } }
\NewDocumentCommand \mch { o }
{
\IfNoValueTF { #1 }
{ \chemmacros_charge:n { \chemmacros_minus: } }
{ \chemmacros_charge:n { #1 \chemmacros_minus: } }
}
\NewDocumentCommand \pch { o }
{
\IfNoValueTF { #1 }
{ \chemmacros_charge:n { \chemmacros_plus: } }
{ \chemmacros_charge:n { #1 \chemmacros_plus: } }
}
\NewDocumentCommand \fmch { o }
{
\IfNoValueTF { #1 }
{ \chemmacros_charge:n { \chemmacros_formal_minus: } }
{ \chemmacros_charge:n { #1 \chemmacros_formal_minus: } }
}
\NewDocumentCommand \fpch { o }
{
\IfNoValueTF { #1 }
{ \chemmacros_charge:n { \chemmacros_formal_plus: } }
{ \chemmacros_charge:n { #1 \chemmacros_formal_plus: } }
}
\tl_new:N \l__chemmacros_partial_charge_format_tl
\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny }
\cs_new_protected:Npn \delm
{
\mbox {
\l__chemmacros_partial_charge_format_tl
\c_math_toggle_token \delta \chemmacros_minus: \c_math_toggle_token
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \delp
{
\mbox {
\l__chemmacros_partial_charge_format_tl
\c_math_toggle_token \delta \chemmacros_plus: \c_math_toggle_token
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \fdelm
{
\mbox {
\l__chemmacros_partial_charge_format_tl
\c_math_toggle_token \delta \chemmacros_formal_minus: \c_math_toggle_token
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \fdelp
{
\mbox {
\l__chemmacros_partial_charge_format_tl
\c_math_toggle_token \delta \chemmacros_formal_plus: \c_math_toggle_token
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \scrm
{ \ensuremath { \scriptstyle \chemmacros_minus: } }
\cs_new_protected:Npn \scrp
{ \ensuremath { \scriptstyle \chemmacros_plus: } }
\cs_new_protected:Npn \fscrm
{ \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
\cs_new_protected:Npn \fscrp
{ \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
\cs_new_protected:Npn \fsscrm
{ \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
\cs_new_protected:Npn \fsscrp
{ \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }
\keys_define:nn { chemmacros / charges }
{
partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl
}
% --------------------------------------------------------------------------
% ions, molecules
% proton, hydroxide, hydronium/oxonium, water, nucleophile, electrophile
\NewChemParticle \Hpl { H+ }
\NewChemParticle \Hyd { OH- }
\NewChemParticle \HtO { H3O+ }
\NewChemParticle \El { E+ }
\NewChemParticle \water { H2O }
\NewDocumentCommand \chemmacros_Nu:w { o }
{
\IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
\bool_if:NTF \l__chemmacros_particle_elpair_bool
{ \chemmacros_elpair:n { Nu } \mch }
{ \chemmacros_chemformula:n { Nu- } }
\chemmacros_xspace:
}
\AtBeginDocument
{
\bool_if:NTF \l__chemmacros_Nu_mathspec_bool
{ \cs_set_eq:NN \Nuc \chemmacros_Nu:w }
{ \cs_set_eq:NN \Nu \chemmacros_Nu:w }
}
\cs_new_protected:Npn \chemmacros_ba:
{
\bool_if:NTF \l__chemmacros_particle_elpair_bool
{ \chemmacros_elpair:n { ba } \mch }
{ \chemmacros_chemformula:n { ba- } }
\chemmacros_xspace:
}
\NewDocumentCommand \ba { o }
{
\group_begin:
\IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
\chemmacros_ba:
\group_end:
}
\cs_new_protected:Npn \chemmacros_elpair:n #1
{
\bool_if:NTF \l__chemmacros_chemfig_bool
{
\bool_if:NTF \l__chemmacros_elpair_dots_bool
{ \chlewis { 0: } { #1 } }
{ \chlewis { 0| } { #1 } }
% { { \chemmacros_inner_font: #1 \chlewis { 0=| } { \vphantom { #1 } } } }
}
{
\msg_error:nnn { chemmacros } { chemfig } { #1 }
\chemmacros_atom:n { #1 }
}
}
\bool_new:N \l__chemmacros_particle_elpair_bool
\bool_new:N \l__chemmacros_elpair_dots_bool
\keys_define:nn { chemmacros / particle }
{
elpair .choice: ,
elpair / false .code:n =
{ \bool_set_false:N \l__chemmacros_particle_elpair_bool } ,
elpair / dots .code:n =
{
\bool_set_true:N \l__chemmacros_particle_elpair_bool
\bool_set_true:N \l__chemmacros_elpair_dots_bool
} ,
elpair / dash .code:n =
{
\bool_set_true:N \l__chemmacros_particle_elpair_bool
\bool_set_false:N \l__chemmacros_elpair_dots_bool
} ,
elpair .default:n = dots
}
% --------------------------------------------------------------------------
% IUPAC
\prop_new:N \l__chemmacros_iupac_prop
\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
{ \msg_error:nnn { chemmacros } { new-iupac } { #1 } }
{
\prop_put:NVn \l__chemmacros_iupac_prop
\l__chemmacros_tmpa_tl
{ #2 }
}
\chemmacros_make_iupac:
}
\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\prop_put:NVn \l__chemmacros_iupac_prop
\l__chemmacros_tmpa_tl
{ #2 }
\chemmacros_make_iupac:
}
\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
{
\prop_put:NVn \l__chemmacros_iupac_prop
\l__chemmacros_tmpa_tl
{ #2 }
}
{ \msg_error:nnn { chemmacros } { renew-iupac } { #1 } }
\chemmacros_make_iupac:
}
\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\tl_set:Nx \l__chemmacros_tmpb_tl
{ \chemmacros_remove_backslash:N #2 }
\prop_get:NVNTF \l__chemmacros_iupac_prop
\l__chemmacros_tmpb_tl
\l__chemmacros_tmpc_tl
{
\prop_put:NVV \l__chemmacros_iupac_prop
\l__chemmacros_tmpa_tl
\l__chemmacros_tmpc_tl
}
{ \msg_error:nnnn { chemmacros } { let-iupac } { #1 } { #2 } }
\chemmacros_make_iupac:
}
\cs_new_protected:Npn \chemmacros_define_deprecated_iupac:NN #1#2
{
\chemmacros_define_iupac:Nn #1
{
\msg_warning:nnnn { chemmacros } { command-deprecated }
{ #1 } { #2 }
#2
}
}
\cs_new_protected:Npn \chemmacros_make_iupac:
{
\bool_if:NT \l__chemmacros_in_document_bool
{
\bool_if:NTF \l__chemmacros_inside_iupac_bool
{
\prop_map_inline:Nn \l__chemmacros_iupac_prop
{ \cs_set_protected:cpn { ##1 } { ##2 } }
}
{
\bool_if:NF \l__chemmacros_iupac_restricted_bool
{
\bool_if:NTF \l__chemmacros_iupac_strict_bool
{
\prop_map_inline:Nn \l__chemmacros_iupac_prop
{ \cs_set_protected:cpn { ##1 } { ##2 } }
}
{
\prop_map_inline:Nn \l__chemmacros_iupac_prop
{
\cs_if_exist:cF { ##1 }
{ \cs_set_protected:cpn { ##1 } { ##2 } }
}
}
}
}
}
}
\AtBeginDocument { \chemmacros_make_iupac: }
\NewDocumentCommand \DeclareChemIUPAC { mm }
{ \chemmacros_define_iupac:Nn #1 { #2 } }
\NewDocumentCommand \NewChemIUPAC { mm }
{ \chemmacros_new_iupac:Nn #1 { #2 } }
\NewDocumentCommand \RenewChemIUPAC { mm }
{ \chemmacros_renew_iupac:Nn #1 { #2 } }
\NewDocumentCommand \LetChemIUPAC { mm }
{ \chemmacros_let_iupac:NN #1 #2 }
\NewDocumentCommand \DeprecateChemIUPAC { mm }
{ \chemmacros_define_deprecated_iupac:NN #1 #2 }
% stereo descriptors and other nomenclature commands
% Cahn-Ingold-Prelog
\dim_new:N \l__chemmacros_cip_kern_dim
\dim_set:Nn \l__chemmacros_cip_kern_dim { .075em }
\keys_define:nn { chemmacros / iupac }
{ cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim }
\NewDocumentCommand \cip { m }
{ \chemmacros_cip:n { #1 } }
\cs_new_protected:Npn \chemmacros_cip:n #1
{ ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) }
\DeprecateChemIUPAC \Rcip \rectus
\DeprecateChemIUPAC \Scip \sinister
\NewChemIUPAC \rectus { \cip { R } }
\NewChemIUPAC \sinister { \cip { S } }
\LetChemIUPAC \R \rectus
\LetChemIUPAC \S \sinister
% TikZ needs : to be other
\ExplSyntaxOff
\protected\def\chemmacros@sconf#1%
{%
\begingroup
\tikz[baseline,text height=1.5ex,text depth=.25ex]
{
\node[anchor=base] (chemmacros@@Sconf) {#1} ;
\draw[->,thick,rotate=90]
($(chemmacros@@Sconf.center)+(20:.8em)$) arc (20:340:.8em);
}%
\endgroup
}
\protected\def\chemmacros@rconf#1%
{%
\begingroup
\tikz[baseline,text height=1.5ex,text depth=.25ex]
{
\node[anchor=base] (chemmacros@@Rconf) {#1} ;
\draw[<-,thick,rotate=90]
($(chemmacros@@Rconf.center)+(20:.8em)$) arc (20:340:.8em) ;
}%
\endgroup
}
\ExplSyntaxOn
\NewDocumentCommand \Sconf { O{S} } { \chemmacros@sconf { #1 } }
\NewDocumentCommand \Rconf { O{R} } { \chemmacros@rconf { #1 } }
% E(ntgegen)/Z(usammen)
\NewChemIUPAC \entgegen { \cip { E } }
\NewChemIUPAC \zusammen { \cip { Z } }
\LetChemIUPAC \E \entgegen
\LetChemIUPAC \Z \zusammen
% cis/trans
\NewChemIUPAC \cis { \textit { cis } }
\NewChemIUPAC \trans { \textit { trans } }
% fac/mer
\NewChemIUPAC \fac { \textit { fac } }
\NewChemIUPAC \mer { \textit { mer } }
% tert
\NewChemIUPAC \tert { \textit { tert } }
% Fischer
\NewChemIUPAC \dexter { \textsc { d } }
\NewChemIUPAC \laevus { \textsc { l } }
\LetChemIUPAC \D \dexter
\LetChemIUPAC \L \laevus
% ortho/meta/para
\NewChemIUPAC \ortho { \textit { o } }
\NewChemIUPAC \meta { \textit { m } }
\NewChemIUPAC \para { \textit { p } }
% syn/anti
\NewChemIUPAC \syn { \textit { syn } }
\NewChemIUPAC \anti { \textit { anti } }
% coordination chemistry
\bool_new:N \l__chemmacros_bridge_super_bool
\keys_define:nn { chemmacros / iupac }
{
bridge-number .choice: ,
bridge-number / sub .code:n =
\bool_set_false:N \l__chemmacros_bridge_super_bool ,
bridge-number / super .code:n =
\bool_set_true:N \l__chemmacros_bridge_super_bool ,
coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool ,
coord-use-hyphen .default:n = true
}
\cs_new_protected:Npn \chemformula_hapto:n #1
{
\chemeta \chemformula_superscript:n { #1 }
\bool_if:NT \l__chemmacros_coord_use_hyphen_bool
{ \chemmacros_break_point_hyphen: }
}
\cs_new_protected:Npn \chemformula_dento:n #1
{
\chemkappa \chemformula_superscript:n { #1 }
\bool_if:NT \l__chemmacros_coord_use_hyphen_bool
{ \chemmacros_break_point_hyphen: }
}
\cs_new_protected:Npn \chemformula_bridge:n #1
{
\chemmu
\tl_if_blank:nF { #1 }
{
\bool_if:NTF \l__chemmacros_bridge_super_bool
{ \chemformula_superscript:n { #1 } }
{ \chemformula_subscript:n { #1 } }
}
\bool_if:NT \l__chemmacros_coord_use_hyphen_bool
{ \chemmacros_break_point_hyphen: }
}
\NewChemIUPAC \hapto { \chemformula_hapto:n }
\NewChemIUPAC \dento { \chemformula_dento:n }
\NewChemIUPAC \bridge { \chemformula_bridge:n }
% attachments to heteroatoms / added hydrogen
\NewChemIUPAC \hydrogen { \textit { H } }
\NewChemIUPAC \oxygen { \textit { O } }
\NewChemIUPAC \nitrogen { \textit { N } }
\NewChemIUPAC \sulfur { \textit { S } }
\NewChemIUPAC \phosphorus { \textit { P } }
\LetChemIUPAC \H \hydrogen
\LetChemIUPAC \O \oxygen
\LetChemIUPAC \N \nitrogen
\LetChemIUPAC \Sf \sulfur
\LetChemIUPAC \P \phosphorus
% language specific settings
\AtBeginDocument
{
\bool_if:NT \l__chemmacros_italian_bool
{
\NewChemIUPAC \sin { \textit { sin } }
\NewChemIUPAC \ter { \textit { ter } }
}
}
% greek letters
\NewChemIUPAC \a { \chemalpha }
\NewChemIUPAC \b { \chembeta }
\NewChemIUPAC \g { \chemgamma }
\NewChemIUPAC \d { \chemdelta }
\NewChemIUPAC \k { \chemkappa }
\NewChemIUPAC \m { \chemmu }
\NewChemIUPAC \n { \chemeta }
\NewChemIUPAC \w { \chemomega }
% \iupac (basically the same as bpchem's \IUPAC)
% - allows multiple breaking points as compound names can get really long and
% especially in multicolumn documents can span more than two lines
% - add a (very) little space before the hyphen and a little negative space
% after it
% - add a little space at breaking points if not broken
% - enables all naming commands regardless if they're definied otherwise or not
\cs_new_protected:Nn \chemmacros_allow_hyphens:
{
\chemmacros_nobreak:
\skip_horizontal:N \c_zero_dim
}
\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim
\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em }
\dim_new:N \l__chemmacros_iupac_hyphen_post_dim
\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em }
\dim_new:N \l__chemmacros_iupac_break_dim
\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em }
\keys_define:nn { chemmacros / iupac }
{
hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim ,
hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim ,
break-space .dim_set:N = \l__chemmacros_iupac_break_dim
}
\cs_new_protected:Nn \chemmacros_break_point_hyphen:
{
\chemmacros_nobreak:
\tex_discretionary:D { - } { }
{
\tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
-
\tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
}
\chemmacros_allow_hyphens:
}
\cs_new_protected:Npn \chemmacros_break_point:
{
\chemmacros_nobreak:
\tex_discretionary:D { - } { }
{ \tex_kern:D \l__chemmacros_iupac_break_dim }
\chemmacros_allow_hyphens:
}
\cs_new_protected:Npn \chemmacros_superscript:
{ \mode_if_math:TF { \sb } { \textsuperscript } }
\bool_new:N \l__chemmacros_inside_iupac_bool
\group_begin:
\char_set_catcode_active:N \~
\char_set_lccode:nn {`~} {`|}
\tl_to_lowercase:n { \group_end: \cs_set_eq:NN ~ } \chemmacros_break_point:
\group_begin:
\char_set_catcode_active:N \~
\char_set_lccode:nn {`~} {`^}
\tl_to_lowercase:n { \group_end: \cs_set_protected:Npn ~ }
{ \chemmacros_superscript: }
\group_begin:
\char_set_catcode_active:N \|
\char_set_catcode_active:N \^
\cs_new_protected:Npn \chemmacros_iupac:n #1
{
\group_begin:
\bool_set_true:N \l__chemmacros_inside_iupac_bool
\chemmacros_make_iupac:
\chemmacros_ignore_spaces:
\cs_set_eq:NN \- \chemmacros_break_point_hyphen:
\chemmacros_define_deprecated:NN \| |
\chemmacros_define_deprecated:NN \^ ^
\tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
{
\char_set_catcode_active:N \|
\char_set_catcode_active:N \^
}
{#1}
\l__chemmacros_tmpa_tl
\group_end:
}
% \cs_new_protected:Npn \chemmacros_iupac_aux:n #1
% {
% #1
% \group_end:
% }
\group_end:
% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious
% redefinition of \- and the end of the compilation
% see http://tex.stackexchange.com/q/42405/5049 for reference
\cs_set_protected:Npx \| { \exp_not:o { \| } }
\cs_set_protected:Npx \- { \exp_not:o { \- } }
\cs_set_eq:NN \@dischyph \-
\NewDocumentCommand \iupac { }
{ \chemmacros_iupac:n }
% --------------------------------------------------------------------------
% latin phrases
\tl_new:N \l__chemmacros_latin_format_tl
\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape }
\keys_define:nn { chemmacros / latin }
{ format . tl_set:N = \l__chemmacros_latin_format_tl }
\cs_new_protected:Npn \chemmacros_latin:n #1
{ { \l__chemmacros_latin_format_tl #1 } }
\prop_new:N \l__chemmacros_latin_prop
\cs_new_protected:Npn \chemmacros_new_latin:Nn #1#2
{
\cs_if_free:NTF #1
{
\cs_new_protected:Npn #1
{ \chemmacros_latin:n { #2 } \chemmacros_xspace: }
\prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
}
{ \msg_error:nnn { chemmacros } { new-latin } { #1 } }
}
\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
{
\cs_if_free:NTF #1
{
\cs_new_protected:Npn #1
{ \chemmacros_latin:n { #2 } \chemmacros_xspace: }
\prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
}
{
\cs_set_protected:Npn #1
{ \chemmacros_latin:n { #2 } \chemmacros_xspace: }
\prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
}
}
\cs_new_protected:Npn \chemmacros_renew_latin:Nn #1#2
{
\prop_if_in:NnTF \l__chemmacros_latin_prop { #1 }
{ \cs_set:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } }
{ \msg_error:nnn { chemmacros } { renew-latin } { #1 } }
}
\NewDocumentCommand \NewChemLatin { mm }
{ \chemmacros_new_latin:Nn #1 { #2 } }
\NewDocumentCommand \RenewChemLatin { mm }
{ \chemmacros_renew_latin:Nn #1 { #2 } }
\NewDocumentCommand \DeclareChemLatin { mm }
{ \chemmacros_define_latin:Nn #1 { #2 } }
\AtBeginDocument
{
\bool_if:NTF \l__chemmacros_chemstyle_bool
{
\AfterPackage* { chemstyle }
{
\cs_undefine:N \invacuo
\cs_set_eq:NN \chemmacros_latin:n \cst@latin
}
}
{
\cs_new_eq:NN \latin \chemmacros_latin:n
}
\NewChemLatin \insitu { in~situ }
\NewChemLatin \abinitio { ab~initio }
\NewChemLatin \invacuo { in~vacuo }
}
% --------------------------------------------------------------------------- %
% acid / base
\tl_new:N \l__chemmacros_k_acid_tl
\tl_new:N \l__chemmacros_k_base_tl
\tl_new:N \l__chemmacros_k_water_tl
% \bool_new:N \l__chemmacros_subscript_lowercase_bool
\tl_set:Nn \l__chemmacros_k_acid_tl
{ \chemmacros_translate:n {K-acid} }
\tl_set:Nn \l__chemmacros_k_base_tl
{ \chemmacros_translate:n {K-base} }
\tl_set:Nn \l__chemmacros_k_water_tl
{ \chemmacros_translate:n {K-water} }
\keys_define:nn { chemmacros / acid-base }
{
p-style .choice: ,
p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl ,
p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit ,
p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup ,
K-acid .tl_set:N = \l__chemmacros_k_acid_tl ,
K-base .tl_set:N = \l__chemmacros_k_base_tl ,
K-water .tl_set:N = \l__chemmacros_k_water_tl ,
subscript .code:n = \chemmacros_option_deprecated:n {#1}
% subscript / lowercase .code:n =
% \bool_set_true:N \l__chemmacros_subscript_lowercase_bool ,
% subscript / uppercase .code:n =
% \bool_set_false:N \l__chemmacros_subscript_lowercase_bool
}
\cs_new_eq:NN \chemmacros_p_style:n \textup
\cs_new_protected:Npn \Ka
{
\ensuremath
{
\chemmacros_detect_bold:n
{
K
\c_math_subscript_token
{ \l__chemmacros_k_acid_tl }
}
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \Kb
{
\ensuremath
{
\chemmacros_detect_bold:n
{
K
\c_math_subscript_token
{ \l__chemmacros_k_base_tl }
}
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \Kw
{
\ensuremath
{
\chemmacros_detect_bold:n
{
K
\c_math_subscript_token
{ \l__chemmacros_k_water_tl }
}
}
\chemmacros_xspace:
}
\cs_new_protected:Npn \chemmacros_p:n #1
{
\group_begin:
\mbox
{
\chemmacros_p_style:n { p }
\ensuremath { #1 }
}
\group_end:
}
\NewDocumentCommand \p { m }
{ \chemmacros_p:n { #1 } }
\cs_new_protected:Npn \pH
{
\chemmacros_p:n { \chemmacros_chemformula:n { H } }
\chemmacros_xspace:
}
\cs_new_protected:Npn \pOH
{
\chemmacros_p:n { \chemmacros_chemformula:n { OH } }
\chemmacros_xspace:
}
\NewDocumentCommand \pKa { o }
{
\chemmacros_p:n
{
\Ka \IfNoValueF { #1 }
{ {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } }
}
\chemmacros_xspace:
}
\NewDocumentCommand \pKb { o }
{
\chemmacros_p:n
{
\Kb \IfNoValueF { #1 }
{ {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } }
}
\chemmacros_xspace:
}
% --------------------------------------------------------------------------
% units
\DeclareSIUnit { \atm } { atm }
\DeclareSIUnit { \atmosphere } { atm }
\DeclareSIUnit { \calory } { cal }
\DeclareSIUnit { \cal } { cal }
\AtBeginDocument
{
\bool_if:NF \l__chemmacros_chemstyle_bool
{
\DeclareSIUnit { \cmc } { \cubic\centi\metre }
\DeclareSIUnit { \molar } { \mole\per\cubic\deci\metre }
\DeclareSIUnit { \Molar } { \textsc{m} }
}
}
\DeclareSIUnit { \moLar } { \mole\per\liter }
\DeclareSIUnit { \MolMass } { \gram\per\mole }
\DeclareSIUnit { \normal } { \textsc{n} }
\DeclareSIUnit { \torr } { torr }
% --------------------------------------------------------------------------
% reaction mechanisms
% \mech[<type>]
% <type> - substitutions: {}, 1, 2, se, 1e, 2e, ar
% - eliminations: e, e1, e2, cb
\tl_new:N \l__chemmacros_mech_type_tl
\tl_new:N \l__chemmacros_mech_mol_tl
\tl_new:N \l__chemmacros_mech_ar_tl
\cs_new_protected:Npn \__chemmacros_set_mech:nnn #1#2#3
{
\tl_set:Nn \l__chemmacros_mech_type_tl { #1 }
\tl_set:Nn \l__chemmacros_mech_mol_tl { #2 }
\tl_set:Nn \l__chemmacros_mech_ar_tl { #3 }
}
\keys_define:nn { chemmacros / mech }
{
type .choice: ,
type / .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {N} }
\c_math_toggle_token
}
{ }
} ,
type / 1 .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {N} }
\c_math_toggle_token
1
}
{ }
} ,
type / 2 .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {N} }
\c_math_toggle_token
2
}
{ }
} ,
type / se .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
}
{ }
} ,
type / 1e .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
1
}
{ }
} ,
type / 2e .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
2
}
{ }
} ,
type / ar .code:n =
{
\__chemmacros_set_mech:nnn { S }
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
}
{ Ar - }
} ,
type / e .code:n =
{ \__chemmacros_set_mech:nnn { E } { } { } } ,
type / e1 .code:n =
{ \__chemmacros_set_mech:nnn { E } { 1 } { } } ,
type / e2 .code:n =
{ \__chemmacros_set_mech:nnn { E } { 2 } { } } ,
type / cb .code:n =
{
\__chemmacros_set_mech:nnn { E }
{
1
\c_math_toggle_token
\c_math_subscript_token { \text {cb} }
\c_math_toggle_token
}
{ }
} ,
type .default:n =
}
\cs_new_protected:Npn \chemmacros_mech:n #1
{
\tl_if_blank:nTF { #1 }
{ \keys_set:nn { chemmacros / mech } { type } }
{ \keys_set:nn { chemmacros / mech } { type = #1 } }
\mbox
{
\tl_use:N \l__chemmacros_mech_ar_tl
\tl_use:N \l__chemmacros_mech_type_tl
\tl_use:N \l__chemmacros_mech_mol_tl
}
\chemmacros_xspace:
}
\NewDocumentCommand \mech { o }
{
\IfNoValueTF { #1 }
{ \chemmacros_mech:n { } }
{ \chemmacros_mech:n { #1 } }
}
% --------------------------------------------------------------------------
% oxidation numbers
% \ox{<number>,<atom>}
\bool_new:N \l__chemmacros_ox_sign_bool
\bool_new:N \l__chemmacros_ox_integer_bool
\bool_new:N \l__chemmacros_ox_explicit_sign_bool
\bool_set_false:N \l__chemmacros_ox_explicit_sign_bool
\bool_new:N \l__chemmacros_ox_format_roman_bool
\bool_set_true:N \l__chemmacros_ox_format_roman_bool
\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool
\bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool
\bool_new:N \l__chemmacros_ox_parse_bool
\bool_set_true:N \l__chemmacros_ox_parse_bool
\bool_new:N \l__chemmacros_ox_side_bool
\bool_new:N \l__chemmacros_ox_super_bool
\bool_new:N \l__chemmacros_ox_top_bool
\bool_set_true:N \l__chemmacros_ox_top_bool
\bool_new:N \l__chemmacros_ox_align_center_bool
\int_new:N \l__chemmacros_ox_number_int
\fp_new:N \l__chemmacros_ox_number_fp
\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1
{
\bool_if:NTF \l__chemmacros_ox_parse_bool
{
\tl_if_in:nnTF { #1 } { / }
{ \__chemmacros_ox_fraction:w #1 \q_stop }
{
\__chemmacros_ox_sign:n { #1 }
\__chemmacros_ox_value:n { #1 }
}
}
{ #1 }
}
\DeclareInstance { xfrac } { chemmacros-ox-frac } { text }
{
scale-factor = 1.2 ,
denominator-bot-sep = -.5ex ,
numerator-top-sep = -.3ex ,
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = lmr
}
\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop
{
\bool_set_false:N \l__chemmacros_ox_format_roman_bool
\__chemmacros_ox_sign:n { #1 }
\bool_if:NTF \l__chemmacros_ox_side_bool
{ \sfrac { \__chemmacros_ox_value:n { #1 } } { #2 } }
{
\sfrac [ chemmacros-ox-frac ]
{ \__chemmacros_ox_value:n { #1 } }
{ #2 }
}
}
\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
{
\fp_compare:nNnT { #1 } > { 0 }
{
\bool_if:NT \l__chemmacros_ox_explicit_sign_bool
{ \c_math_toggle_token + \c_math_toggle_token }
}
\fp_compare:nNnT { #1 } = { 0 }
{
\bool_if:NT \l__chemmacros_ox_explicit_sign_bool
{ \c_math_toggle_token \pm \c_math_toggle_token }
}
\fp_compare:nNnT { #1 } < { 0 }
{ \c_math_toggle_token - \c_math_toggle_token }
}
\cs_new_protected:Npn \__chemmacros_ox_value:n #1
{
\fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) }
\__chemmacros_ox_is_integer:V \l__chemmacros_ox_number_fp
\bool_if:NTF \l__chemmacros_ox_format_roman_bool
{ \__chemmacros_fp_to_Roman:V \l__chemmacros_ox_number_fp }
{
\bool_if:NTF \l__chemmacros_ox_integer_bool
{
\c_math_toggle_token
\__chemmacros_fp_to_arabic:V \l__chemmacros_ox_number_fp
\c_math_toggle_token
}
{
\c_math_toggle_token
\__chemmacros_fp_show:V \l__chemmacros_ox_number_fp
\c_math_toggle_token
}
}
}
\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1
{
\fp_set:Nn \l__chemmacros_tmpa_fp { round(#1 + 1 , 0 ) - 1 }
\fp_compare:nNnTF { \l__chemmacros_tmpa_fp } = { #1 }
{ \bool_set_true:N \l__chemmacros_ox_integer_bool }
{
\bool_set_false:N \l__chemmacros_ox_integer_bool
\bool_set_false:N \l__chemmacros_ox_format_roman_bool
}
}
\cs_generate_variant:Nn \__chemmacros_ox_is_integer:n { V }
\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1
{
\group_begin:
\fp_set:Nn \l__chemmacros_tmpa_fp { round(#1 , 0 ) }
\int_set:Nn \l__chemmacros_tmpa_int
{ \fp_to_tl:N \l__chemmacros_tmpa_fp }
\int_compare:nTF { \l__chemmacros_tmpa_int = 0 }
{ 0 }
{ \int_to_Roman:n { \l__chemmacros_tmpa_int } }
\group_end:
}
\cs_generate_variant:Nn \__chemmacros_fp_to_Roman:n { V }
\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1
{
\group_begin:
\fp_set:Nn \l__chemmacros_tmpa_tl { #1 }
\fp_to_tl:N \l__chemmacros_tmpa_tl
\group_end:
}
\cs_generate_variant:Nn \__chemmacros_fp_to_arabic:n { V }
\cs_new_protected:Npn \__chemmacros_fp_show:n #1
{
\group_begin:
\fp_set:Nn \l__chemmacros_tmpa_tl { #1 }
\bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool
{
\tl_set:Nx \l__chemmacros_tmpb_tl
{ \fp_to_tl:N \l__chemmacros_tmpa_tl }
\tl_replace_once:Nnn \l__chemmacros_tmpb_tl { . } { {,} }
\tl_use:N \l__chemmacros_tmpb_tl
}
{ \fp_to_tl:N \l__chemmacros_tmpa_tl }
\group_end:
}
\cs_generate_variant:Nn \__chemmacros_fp_show:n { V }
\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2
{
\tl_if_blank:nT { #1 }
{ \msg_error:nnx { chemmacros } { ox } { oxidation~number~missing } }
\tl_if_blank:nT { #2 }
{ \msg_error:nnx { chemmacros } { ox } { atom~missing } }
\ensuremath
{
\bool_if:NT \l__chemmacros_ox_super_bool
{
\chemmacros_text:n
{
#2
\c_math_toggle_token
\c_math_superscript_token
{ \text { \tiny \__chemmacros_ox_process_number:n { #1 } } }
\c_math_toggle_token
}
}
\bool_if:NT \l__chemmacros_ox_side_bool
{
\chemmacros_text:n
{ #2 ( \text { \__chemmacros_ox_process_number:n { #1 } } ) }
}
\bool_if:NT \l__chemmacros_ox_top_bool
{
\overset
{
\bool_if:NTF \l__chemmacros_ox_align_center_bool
{ \clap } { \rlap }
{
\chemmacros_text:n
{ \tiny \__chemmacros_ox_process_number:n { #1 } }
}
}
{ \chemmacros_text:n { #2 } }
}
}
}
\cs_new_protected:Npn \__chemmacros_ox_pos_top:
{
\bool_set_true:N \l__chemmacros_ox_top_bool
\bool_set_false:N \l__chemmacros_ox_super_bool
\bool_set_false:N \l__chemmacros_ox_side_bool
}
\cs_new_protected:Npn \__chemmacros_ox_pos_super:
{
\bool_set_false:N \l__chemmacros_ox_top_bool
\bool_set_true:N \l__chemmacros_ox_super_bool
\bool_set_false:N \l__chemmacros_ox_side_bool
}
\cs_new_protected:Npn \__chemmacros_ox_pos_side:
{
\bool_set_false:N \l__chemmacros_ox_top_bool
\bool_set_false:N \l__chemmacros_ox_super_bool
\bool_set_true:N \l__chemmacros_ox_side_bool
}
\keys_define:nn { chemmacros / ox }
{
pos .choice: ,
pos / top .code:n = \__chemmacros_ox_pos_top: ,
pos / super .code:n = \__chemmacros_ox_pos_super: ,
pos / side .code:n = \__chemmacros_ox_pos_side: ,
roman .bool_set:N = \l__chemmacros_ox_format_roman_bool ,
roman .default:n = true ,
parse .bool_set:N = \l__chemmacros_ox_parse_bool ,
parse .default:n = true ,
explicit-sign .bool_set:N = \l__chemmacros_ox_explicit_sign_bool ,
explicit-sign .default:n = true ,
decimal-marker .choice: ,
decimal-marker / comma .code:n =
{ \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
decimal-marker / point .code:n =
{ \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
align .choice: ,
align / center .code:n = \bool_set_true:N \l__chemmacros_ox_align_center_bool ,
align / right .code:n = \bool_set_false:N \l__chemmacros_ox_align_center_bool
}
% \ox[<keyval>]{<num>,<atom>}
% \ox*[<keyval>]{<num>,<atom>} => always number on the side
\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4
{
\group_begin:
\tl_if_blank:nF { #1 } { \__chemmacros_ox_pos_super: }
\keys_set:nn { chemmacros / ox } { #2 }
\__chemmacros_ox_write:nn { #3 } { #4 }
\group_end:
}
\NewDocumentCommand \ox { s o > { \SplitArgument { 1 } { , } } m }
{
\IfBooleanTF { #1 }
{
\IfNoValueTF { #2 }
{ \chemmacros_ox:nnnn { #1 } { } #3 }
{ \chemmacros_ox:nnnn { #1 } { #2 } #3 }
}
{
\IfNoValueTF { #2 }
{ \chemmacros_ox:nnnn { } { } #3 }
{ \chemmacros_ox:nnnn { } { #2 } #3 }
}
}
% --------------------------------------------------------------------------- %
% - oxidation arrows
\tl_new:N \l__chemmacros_redox_begin_tl
\tl_new:N \l__chemmacros_redox_end_tl
\tl_new:N \l__chemmacros_redox_tikz_tl
\tl_new:N \l__chemmacros_redox_shift_tl
\tl_new:N \l__chemmacros_redox_anchor_tl
\tl_new:N \l__chemmacros_redox_side_tl
\fp_new:N \l__chemmacros_redox_shift_fp
\dim_new:N \l__chemmacros_redox_sep_dim
\dim_new:N \l__chemmacros_redox_sep_default_dim
\dim_set:Nn \l__chemmacros_redox_sep_default_dim { .2em }
\dim_new:N \l__chemmacros_redox_dist_dim
\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em}
% place and name nodes:
% \OX{<name>,<atom>}
\NewDocumentCommand \OX { > { \SplitArgument { 1 } { , } } m }
{ \chemmacros_redox_partner:nn #1 }
\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2
{
\chemformula_latex_if:nTF { measuring@ }
{
\group_begin:
\tikz[baseline=(#1.base)]
{ \node [inner~sep=0pt] (#1) { #2 } ; }
\group_end:
}
{
\tl_if_blank:nT { #1 }
{ \msg_error:nnx { chemmacros } { OX } { node~name~missing } }
\tl_if_blank:nT { #2 }
{ \msg_error:nnx { chemmacros } { OX } { atom~missing } }
\tikz[baseline=(#1.base),remember~picture]
{ \node [inner~sep=0pt] (#1) { #2 } ; }
}
}
\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2
{
\tl_set:Nn \l__chemmacros_redox_begin_tl { #1 }
\tl_set:Nn \l__chemmacros_redox_end_tl { #2 }
}
\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5
{
\tl_clear:N \l__chemmacros_redox_begin_tl
\tl_clear:N \l__chemmacros_redox_end_tl
\tl_clear:N \l__chemmacros_redox_tikz_tl
\__chemmacros_redox_coordinates:nn { #1 } { #2 }
\tl_if_blank:nF { #3 }
{ \tl_set:Nn \l__chemmacros_redox_tikz_tl { #3 } }
\tl_if_blank:nTF { #4 }
{
\fp_set:Nn \l__chemmacros_redox_shift_fp { 1 }
\tl_set:Nn \l__chemmacros_redox_anchor_tl { above }
\tl_set:Nn \l__chemmacros_redox_side_tl { north }
\dim_set_eq:NN
\l__chemmacros_redox_sep_dim
\l__chemmacros_redox_sep_default_dim
}
{
\fp_compare:nNnTF { #4 } < { 0 }
{
\tl_set:Nn \l__chemmacros_redox_anchor_tl { below }
\tl_set:Nn \l__chemmacros_redox_side_tl { south }
\exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim
{ - \l__chemmacros_redox_sep_default_dim }
}
{
\tl_set:Nn \l__chemmacros_redox_anchor_tl { above }
\tl_set:Nn \l__chemmacros_redox_side_tl { north }
\dim_set_eq:NN
\l__chemmacros_redox_sep_dim
\l__chemmacros_redox_sep_default_dim
}
\fp_set:Nn \l__chemmacros_redox_shift_fp { #4 }
}
\tl_set:Nn \l__chemmacros_redox_shift_tl
{ \fp_to_tl:N \l__chemmacros_redox_shift_fp }
\tikz[remember~picture,overlay]
{
\chemmacros_tikz_draw:f { \tl_use:N \l__chemmacros_redox_tikz_tl }
($
(\l__chemmacros_redox_begin_tl .
\l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
$)
--
++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -|
node [pos=.25,\l__chemmacros_redox_anchor_tl] { { #5 } }
($
(\l__chemmacros_redox_end_tl .
\l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
$) ;
}
}
\NewDocumentCommand \redox { > { \SplitArgument { 1 } { , } } r() o o G{} }
{
\IfNoValueT { #1 }
{
\msg_error:nnx { chemmacros } { redox }
{ You~need~to~specify~coordinates }
}
\IfNoValueTF { #2 }
{ \chemmacros_redox:nnnnn #1 { } { } { #4 } }
{
\IfNoValueTF { #3 }
{ \chemmacros_redox:nnnnn #1 { #2 } { } { #4 } }
{ \chemmacros_redox:nnnnn #1 { #2 } { #3 } { #4 } }
}
}
% redox-keys
\keys_define:nn { chemmacros / redox }
{
dist .dim_set:N = \l__chemmacros_redox_dist_dim ,
dist .default:n = { .6em } ,
sep .dim_set:N = \l__chemmacros_redox_sep_default_dim ,
sep .default:n = { .2em }
}
% --------------------------------------------------------------------------- %
% spectroscopy
\tl_new:N \g__chemmacros_nmr_isotope_tl
\tl_new:N \l__chemmacros_nmr_isotope_default_tl
\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 }
\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl
\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( }
\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) }
\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl
\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { }
\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! }
\tl_new:N \l__chemmacros_nmr_coupling_symbol_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J }
\tl_new:N \g__chemmacros_nmr_element_coupled_tl
\tl_new:N \g__chemmacros_nmr_element_tl
\tl_new:N \l__chemmacros_nmr_element_default_tl
\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H }
\tl_new:N \l__chemmacros_nmr_format_tl
\tl_new:N \l__chemmacros_nmr_delta_tl
\tl_new:N \l__chemmacros_nmr_coupling_unit_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz }
\tl_new:N \l__chemmacros_nmr_unit_tl
\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz }
\tl_new:N \l__chemmacros_nmr_list_setup_tl
\tl_set:Nn \l__chemmacros_nmr_list_setup_tl
{
\topsep\z@skip \partopsep\z@skip
\itemsep\z@ \parsep\z@ \itemindent\z@
\leftmargin\z@
}
\tl_new:N \l__chemmacros_nmr_position_tl
\tl_new:N \l__chemmacros_nmr_element_method_connector_tl
\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-}
\tl_new:N \l__chemmacros_nmr_method_tl
\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR}
\bool_new:N \l__chemmacros_nmr_coupling_nuclei_sub_bool
\bool_new:N \l__chemmacros_nmr_frequency_bool
\bool_new:N \l__chemmacros_nmr_solvent_bool
\bool_new:N \l__chemmacros_nmr_delimiters_bool
\bool_new:N \l__chemmacros_nmr_comma_bool
\bool_new:N \l__chemmacros_nmr_inner_bool
\bool_new:N \l__chemmacros_nmr_position_side_bool
\bool_new:N \l__chemmacros_nmr_parse_bool
\bool_set_true:N \l__chemmacros_nmr_parse_bool
\bool_new:N \l__chemmacros_nmr_list_bool
\bool_new:N \l__chemmacros_nmr_use_equal_bool
\bool_new:N \l__chemmacros_nmr_custom_command_active_bool
\bool_new:N \l__chemmacros_nmr_custom_command_used_bool
\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2
{
\tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
\tl_if_in:nnTF { #2 } { [ }
{ \__chemmacros_nmr_element:w #2 \q_stop }
{
\tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
\tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
}
}
\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn { VV }
\cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop
{
\tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
\tl_if_in:nnTF { #2 } { [ }
{ \__chemmacros_nmr_element:w #2 \q_stop }
{
\tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
\tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
}
}
\cs_new_protected:Npn \__chemmacros_nmr_element:w #1[#2] \q_stop
{
\tl_gset:Nn \g__chemmacros_nmr_element_tl { #1 }
\tl_gset:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
}
\cs_new_protected:Npn \__chemmacros_nmr_default_nucleus:w #1,#2 \q_stop
{
\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { #1 }
\tl_set:Nn \l__chemmacros_nmr_element_default_tl { #2 }
}
\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
{
\tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
{
\tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
\tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
}
\tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
\iupac { ^ { #1 } }
\bool_if:NTF \l__chemmacros_nmr_parse_bool
{ \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl }
{ \chemmacros_atom:V \g__chemmacros_nmr_element_coupled_tl }
\tl_use:N \l__chemmacros_nmr_element_method_connector_tl
\tl_use:N \l__chemmacros_nmr_method_tl
}
\cs_generate_variant:Nn \__chemmacros_nmr_base:nn { VV }
\cs_new_protected:Npn \__chemmacros_nmr_frequency:n #1
{
\tl_if_in:nnTF { #1 } { , }
{ \__chemmacros_nmr_frequency_aux_i:w #1 \q_stop }
{ \__chemmacros_nmr_frequency_aux_ii:n { #1 } }
}
\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop
{ \SI { #1 } { #2 } }
\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_ii:n #1
{ \SI { #1 } { \tl_use:N \l__chemmacros_nmr_unit_tl } }
\cs_new_eq:NN \__chemmacros_nmr_number:n \use:n
\cs_new_eq:NN \__chemmacros_nmr_position:n \use:n
\keys_define:nn { chemmacros / nmr }
{
unit .tl_set:N = \l__chemmacros_nmr_unit_tl ,
unit .default:n = \mega\hertz ,
nucleus .code:n =
{ \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
nucleus .default:n = { 1,H } ,
format .tl_set:N = \l__chemmacros_nmr_format_tl ,
method .tl_set:N = \l__chemmacros_nmr_method_tl ,
connector .tl_set:N = \l__chemmacros_nmr_element_method_connector_tl ,
pos-number .choice: ,
pos-number / sub .code:n =
\tl_set:Nn \l__chemmacros_nmr_position_tl { _ }
\bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
pos-number / super .code:n =
\tl_set:Nn \l__chemmacros_nmr_position_tl { ^ }
\bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
pos-number / side .code:n =
\tl_set:Nn \l__chemmacros_nmr_position_tl { - }
\bool_set_true:N \l__chemmacros_nmr_position_side_bool ,
coupling-unit .tl_set:N = \l__chemmacros_nmr_coupling_unit_tl ,
coupling-pos .choice: ,
coupling-pos / sub .code:n =
\bool_set_true:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
coupling-pos / side .code:n =
\bool_set_false:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
coupling-nuclei-pre .tl_set:N =
\l__chemmacros_nmr_coupling_nuclei_pre_tl ,
coupling-nuclei-post .tl_set:N =
\l__chemmacros_nmr_coupling_nuclei_post_tl ,
coupling-bonds-pre .tl_set:N =
\l__chemmacros_nmr_coupling_bonds_pre_tl ,
coupling-bonds-post .tl_set:N =
\l__chemmacros_nmr_coupling_bonds_post_tl ,
coupling-symbol .tl_set:N =
\l__chemmacros_nmr_coupling_symbol_tl ,
atom-number-cs .code:n =
\cs_set_eq:NN \__chemmacros_nmr_number:n #1 ,
coupling-pos-cs .code:n =
\cs_set_eq:NN \__chemmacros_nmr_position:n #1 ,
parse .bool_set:N = \l__chemmacros_nmr_parse_bool ,
delta .code:n =
\tl_set:Nn \l__chemmacros_nmr_delta_tl { \, #1 } ,
list .bool_set:N = \l__chemmacros_nmr_list_bool ,
list .default:n = true ,
list-setup .tl_set:N = \l__chemmacros_nmr_list_setup_tl ,
use-equal .bool_set:N = \l__chemmacros_nmr_use_equal_bool ,
use-equal .default:n = true
}
\prop_new:N \l__chemmacros_nmr_prop
\cs_new_protected:Npn \chemmacros_new_nmr:Nn #1#2
{
\bool_if:nTF
{
\prop_if_in_p:Nn \l__chemmacros_nmr_prop { #1 }
||
\cs_if_exist_p:N #1
}
{ \msg_error:nnn { chemmacros } { new-nmr } { #1 } }
{
\prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
\NewDocumentCommand #1 { s }
{ \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
}
}
\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2
{
\prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
\cs_if_exist:NTF #1
{
\RenewDocumentCommand #1 { s }
{ \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
}
{
\NewDocumentCommand #1 { s }
{ \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
}
}
\cs_new_protected:Npn \chemmacros_renew_nmr:Nn #1#2
{
\bool_if:nTF
{
\prop_if_in_p:Nn \l__chemmacros_nmr_prop { #1 }
&&
\cs_if_exist_p:N #1
}
{
\prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
\RenewDocumentCommand #1 { s }
{ \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
}
{ \msg_error:nnn { chemmacros } { renew-nmr } { #1 } }
}
\NewDocumentCommand \NewChemNMR { mm }
{ \chemmacros_new_nmr:Nn #1 { #2 } }
\NewDocumentCommand \RenewChemNMR { mm }
{ \chemmacros_renew_nmr:Nn #1 { #2 } }
\NewDocumentCommand \DeclareChemNMR { mm }
{ \chemmacros_define_nmr:Nn #1 { #2 } }
\NewDocumentCommand \NMR { s G{} D(){} O{} }
{
\IfBooleanTF { #1 }
{ \chemmacros_nmr:nnnn { * } { #2 } { #3 } { #4 } }
{ \chemmacros_nmr:nnnn { } { #2 } { #3 } { #4 } }
}
\AtBeginDocument
{
% \NMR{<num>,<elem>}(<num>,<unit>)[<solvent>] ALL arguments are optional
% \NMR* same but without ": $\delta$" at end
\cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4
{
\bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: }
\group_begin:
\chemmacros_leave_vmode:
\bool_set_false:N \l__chemmacros_nmr_frequency_bool
\bool_set_false:N \l__chemmacros_nmr_solvent_bool
\tl_if_empty:nF { #3 }
{ \bool_set_true:N \l__chemmacros_nmr_frequency_bool }
\tl_if_empty:nF { #4 }
{ \bool_set_true:N \l__chemmacros_nmr_solvent_bool }
\bool_if:nT
{
\l__chemmacros_nmr_frequency_bool
||
\l__chemmacros_nmr_solvent_bool
}
{ \bool_set_true:N \l__chemmacros_nmr_delimiters_bool }
\bool_if:nT
{
\l__chemmacros_nmr_frequency_bool
&&
\l__chemmacros_nmr_solvent_bool
}
{ \bool_set_true:N \l__chemmacros_nmr_comma_bool }
\tl_if_empty:nTF { #2 }
{
\__chemmacros_nmr_nucleus:VV
\l__chemmacros_nmr_isotope_default_tl
\l__chemmacros_nmr_element_default_tl
}
{ \__chemmacros_nmr_nucleus:w #2 \q_stop }
\mode_if_math:TF
{
\text
{
\group_begin:
\tl_use:N \l__chemmacros_nmr_format_tl
\__chemmacros_nmr_base:VV
\g__chemmacros_nmr_isotope_tl
\g__chemmacros_nmr_element_tl
\bool_if:NT \l__chemmacros_nmr_delimiters_bool
{ ~ ( }
\bool_if:NT \l__chemmacros_nmr_frequency_bool
{ \__chemmacros_nmr_frequency:n { #3 } }
\bool_if:NT \l__chemmacros_nmr_comma_bool
{ , ~ }
\bool_if:NT \l__chemmacros_nmr_solvent_bool
{ \chemmacros_atom:n { #4 } }
\bool_if:NT \l__chemmacros_nmr_delimiters_bool
{ ) }
\tl_if_blank:nT { #1 } { : ~ }
\group_end:
}
\tl_if_blank:nT { #1 }
{
\delta
\text { \l__chemmacros_nmr_delta_tl }
\bool_if:NT \l__chemmacros_nmr_use_equal_bool { = }
}
}
{
\group_begin:
\tl_use:N \l__chemmacros_nmr_format_tl
\__chemmacros_nmr_base:VV
\g__chemmacros_nmr_isotope_tl
\g__chemmacros_nmr_element_tl
\bool_if:NT \l__chemmacros_nmr_delimiters_bool
{ ~ ( }
\bool_if:NT \l__chemmacros_nmr_frequency_bool
{ \__chemmacros_nmr_frequency:n { #3 } }
\bool_if:NT \l__chemmacros_nmr_comma_bool
{ , ~ }
\bool_if:NT \l__chemmacros_nmr_solvent_bool
{
\bool_if:NTF \l__chemmacros_nmr_parse_bool
{ \chemformula_ch:nn { } { #4 } }
{ #4 }
}
\bool_if:NT \l__chemmacros_nmr_delimiters_bool
{ ) }
\tl_if_blank:nT { #1 } { : }
\group_end:
\tl_if_blank:nT { #1 }
{
\tl_use:N \c_space_tl
\c_math_toggle_token
\delta
\c_math_toggle_token
\l__chemmacros_nmr_delta_tl
\bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = }
}
\bool_if:NF \l__chemmacros_nmr_comma_bool
{ \tl_if_blank:nT { #1 } { \chemmacros_xspace: } }
}
\group_end:
}
}
\NewDocumentCommand \chemmacros_data:w { smo }
{
\bool_if:NT \l__chemmacros_nmr_list_bool { \item }
{
\tl_use:N \l__chemmacros_nmr_format_tl #2
\IfNoValueF { #3 } { ~ ( #3 ) }
\IfBooleanT { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } }
}
\IfBooleanF { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } }
}
\cs_new_protected:Npn \chemmacros_val:n #1
{
\tl_if_in:nnTF { #1 } { -- }
{ \chemmacros_val_aux:w #1 \q_nil }
{ \num { #1 } }
}
\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil
{ \numrange { #1 } { #2 } }
\NewDocumentEnvironment { experimental } { o }
{
\group_begin:
\IfNoValueF { #1 } { \keys_set:nn { chemmacros / nmr } { #1 } }
\bool_set_true:N \l__chemmacros_nmr_inner_bool
\cs_set_eq:NN \# \chemmacros_nmr_number:n
\cs_set_eq:NN \pos \chemmacros_nmr_position:n
\cs_set_eq:NN \J \chemmacros_nmr_coupling:w
\cs_set_eq:NN \data \chemmacros_data:w
\cs_set_eq:NN \val \chemmacros_val:n
\bool_if:NT \l__chemmacros_nmr_list_bool
{ \list {} { \l__chemmacros_nmr_list_setup_tl } }
}
{
\bool_if:NT \l__chemmacros_nmr_list_bool
{ \endlist }
\group_end:
\chemmacros_ignore_spaces:
}
\cs_new_protected:Npn \chemmacros_nmr_number:n #1
{
\__chemmacros_nmr_number:n { #1 } \,
\chemmacros_atom:V \g__chemmacros_nmr_element_tl
}
\cs_new_protected:Npn \chemmacros_nmr_position:n #1
{
\chemmacros_chemformula:x
{
\exp_not:V \g__chemmacros_nmr_element_tl
\bool_if:NF \l__chemmacros_nmr_position_side_bool
{
\exp_not:V \l__chemmacros_nmr_position_tl
\exp_not:n { {#1} }
}
}
\bool_if:NT \l__chemmacros_nmr_position_side_bool
{
\tl_use:N \l__chemmacros_nmr_position_tl
\__chemmacros_nmr_position:n { #1 }
}
}
\cs_new_protected:Npn \chemmacros_nmr_coupling:w
{
\tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl
\tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl
\peek_meaning:NTF (
{ \__chemmacros_nmr_coupling:w }
{ \__chemmacros_nmr_coupling_aux_i:w }
}
\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2)
{
\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl
{
\l__chemmacros_nmr_coupling_bonds_pre_tl
#1
\l__chemmacros_nmr_coupling_bonds_post_tl
}
\bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool
{
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
{
\c_math_subscript_token
{ \chemmacros_chemformula:n {#2} }
}
}
{
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
{
\l__chemmacros_nmr_coupling_nuclei_pre_tl
\chemmacros_chemformula:n {#2}
\l__chemmacros_nmr_coupling_nuclei_post_tl
}
}
\__chemmacros_nmr_coupling_aux_i:w
}
\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w
{
\peek_meaning:NTF [
{ \__chemmacros_nmr_coupling_aux_ii:w }
{ \__chemmacros_nmr_coupling_aux_iii:n }
}
\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2
{
\group_begin:
\sisetup
{
list-final-separator={,~},
list-pair-separator={,~},
list-units=single
}
\c_math_toggle_token
^{ \l__chemmacros_nmr_coupling_bonds_tl }
\l__chemmacros_nmr_coupling_symbol_tl
\l__chemmacros_nmr_coupling_nuclei_tl = \SIlist{#2}{#1}
\c_math_toggle_token
\group_end:
}
\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1
{
\group_begin:
\sisetup
{
list-final-separator={,~},
list-pair-separator={,~},
list-units=single
}
\c_math_toggle_token
^{ \l__chemmacros_nmr_coupling_bonds_tl }
\l__chemmacros_nmr_coupling_symbol_tl
\l__chemmacros_nmr_coupling_nuclei_tl
= \exp_args:Nno \SIlist { #1 } { \l__chemmacros_nmr_coupling_unit_tl }
\c_math_toggle_token
\group_end:
}
% --------------------------------------------------------------------------
% deprecated mhName:
\keys_define:nn { chemmacros }
{ mhName .code:n = \chemmacros_option_deprecated:n { mhName } }
% --------------------------------------------------------------------------- %
% - phases
\bool_new:N \l__chemmacros_phases_sub_bool
\dim_new:N \l__chemmacros_phases_space_dim
\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em }
\prop_new:N \l__chemmacros_phases_prop
\prop_new:N \l__chemmacros_phases_german_prop
\keys_define:nn { chemmacros / phases }
{
pos .choice: ,
pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool ,
pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool ,
space .dim_set:N = \l__chemmacros_phases_space_dim
}
\cs_new_protected:Npn \chemmacros_new_phase:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\cs_if_free:NF #1
{ \msg_error:nnn {chemmacros} {new-phase} {#1} }
\exp_args:Nx \@trnslt@declare@translation
{ phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
\__chemmacros_define_phase:Nx #1
{
\exp_not:N \chemmacros_translate:n
{ phase-\l__chemmacros_tmpa_tl }
}
}
\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\exp_args:Nx \@trnslt@declare@translation
{ phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
\__chemmacros_define_phase:Nx #1
{
\exp_not:N \chemmacros_translate:n
{ phase-\l__chemmacros_tmpa_tl }
}
}
\cs_new_protected:Npn \chemmacros_renew_phase:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \chemmacros_remove_backslash:N #1 }
\cs_if_exist:NF #1
{ \msg_error:nnn {chemmacros} {renew-phase} {#1} }
\exp_args:Nx \@trnslt@declare@translation
{ phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
\__chemmacros_define_phase:Nx #1
{
\exp_not:N \chemmacros_translate:n
{ phase-\l__chemmacros_tmpa_tl }
}
}
\NewDocumentCommand \NewChemPhase { mom }
{ \chemmacros_new_phase:Nn #1 {#3} }
\NewDocumentCommand \DeclareChemPhase { mom }
{ \chemmacros_define_phase:Nn #1 {#3} }
\NewDocumentCommand \RenewChemPhase { mom }
{ \chemmacros_renew_phase:Nn #1 {#3} }
\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
{
\cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
\DeclareDocumentCommand #1 { o }
{
\bool_if:NTF \l__chemmacros_phases_sub_bool
{
\bool_if:NTF \l_chemformula_inside_ch_bool
{ \chemformula_subscript:n { ( #2 \IfNoValueF {##1} {,~##1} ) } }
{
\ensuremath
{
\c_math_subscript_token
{ \text { ( #2 \IfNoValueF {##1} {,~##1} ) } }
}
}
}
{
\ensuremath
{
\skip_horizontal:N \l__chemmacros_phases_space_dim
\text { ( #2 \IfNoValueF {##1} {,~##1} ) }
}
}
}
}
\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }
\NewChemPhase \sld {s}
\NewChemPhase \lqd {l}
\NewChemPhase \gas {g}
\NewChemPhase \aq {aq}
\cs_new_protected:Npn \chemmacros_phase:n #1
{
\bool_if:NTF \l__chemmacros_phases_sub_bool
{ \ensuremath { \c_math_subscript_token { \text { (#1) } } } }
{
\ensuremath
{
\skip_horizontal:N \l__chemmacros_phases_space_dim
\text { (#1) }
}
}
}
\NewDocumentCommand \phase { m }
{ \chemmacros_phase:n {#1} }
% --------------------------------------------------------------------------
% reaction environments
\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5
{
\tl_if_eq:nnT { #1 } { reaction }
{
\group_begin:
% we need to prevent \Hy@make@anchor from being written to the lor
% file:
\bool_if:NT \l__chemmacros_hyperref_bool
{ \cs_set:Npn \Hy@make@anchor {} }
\addcontentsline { lor } { reaction }
{
\tl_use:N \l__chemmacros_reaction_lorname_tl
\tl_use:N \c_space_tl
#2 #3 #4 #5
\tl_use:N \g__chemmacros_reaction_description_tl
}
\tl_gclear:N \g__chemmacros_reaction_description_tl
\group_end:
}
}
% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an
% entry to the list of reactions even if the user redefines the reaction tag
% this should probably be done via patching...
\AfterPackage* { mathtools }
{
\cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4
{
\@namedef{MT_tagform_#1:n}##1
{
% this is the original part:
\maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4}
% this is added => this disturbs hyperref:
\__chemmacros_record_for_lor:nnnnn
{ #1 } { #3 } { #2 } { ##1 } { #4 }
}
}
}
\tl_new:N \g__chemmacros_reaction_description_tl
\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1
{
\tl_if_blank:nF { #1 }
{ \tl_gset:Nn \g__chemmacros_reaction_description_tl { : ~ #1 } }
}
\NewDocumentCommand \AddRxnDesc { m }
{ \chemmacros_add_reaction_description:n { #1 } }
% define \listofreactions
\tl_new:N \l__chemmacros_reaction_lorname_tl
\tl_new:N \reactionlistname
\tl_new:N \l__chemmacros_reaction_heading_tl
\cs_new:Npn \__chemmacros_reaction_heading:n #1
{ \l__chemmacros_reaction_heading_tl { #1 } }
\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V }
\cs_new_protected:Npn \listofreactions
{
\__chemmacros_reaction_heading:V \reactionlistname
\@starttoc { lor }
}
\cs_new_protected:Npn \l@reaction #1#2
{ \@dottedtocline { 1 } { 1.5em } { 2.3em } { #1 } { #2 } }
% create tagform
\newtagform { reaction } { \{ } { \} }
\newcounter { chemmacros_save_reaction }
\newcounter { reaction }
% switch to reaction tags
\cs_new_protected:Npn \__chemmacros_begin_reaction:
{
% create individual names for `hyperref':
\bool_if:NT \l__chemmacros_hyperref_bool
{
\cs_set:Npn \theHequation
{ R . \theHsection . \arabic { reaction } }
}
% enable labelformat `reaction':
\bool_if:NT \l__chemmacros_varioref_bool
{ \cs_set_eq:NN \p@equation \p@reaction }
\setcounter { chemmacros_save_reaction } { \value { equation } }
\setcounter { equation } { \value { reaction } }
\usetagform { reaction }
}
% switch back to equation tags
\cs_new_protected:Npn \__chemmacros_end_reaction:
{
\setcounter { reaction } { \value { equation } }
\setcounter { equation } { \value { chemmacros_save_reaction } }
}
% --------------------------------------------------------------------------- %
\bool_new:N \l__chemmacros_reactions_star_bool
\bool_new:N \l__chemmacros_reactions_args_bool
\keys_define:nn { chemmacros / reaction }
{
star .bool_set:N = \l__chemmacros_reactions_star_bool ,
star .default:n = true ,
arg .bool_set:N = \l__chemmacros_reactions_args_bool ,
arg .default:n = true ,
list-name .tl_set:N = \reactionlistname ,
list-entry .code:n =
\tl_set:Nn \l__chemmacros_reaction_lorname_tl { #1 } ,
list-heading .tl_set:N = \l__chemmacros_reaction_heading_tl
}
% \DeclareChemReaction[<keyval>]{<name>}{<type>}
\cs_new_protected:Npn \__chemmacros_define_reaction:Nnnn #1#2#3#4
{
\bool_set_false:N \l__chemmacros_reactions_star_bool
\bool_set_false:N \l__chemmacros_reactions_args_bool
\keys_set:nn { chemmacros / reaction } { #2 }
\bool_if:NTF \l__chemmacros_reactions_args_bool
{
#1 { #3 } [ 2 ] []
{
\__chemmacros_begin_reaction:
\AddRxnDesc { ##1 }
\begin { #4 } { ##2 }
\chemmacros_equation_chemformula:V \BODY
\end{ #4 }
\__chemmacros_end_reaction:
}
\bool_if:NT \l__chemmacros_reactions_star_bool
{
#1 { #3* } [ 1 ]
{
\begin { #4* } { ##1 }
\chemmacros_equation_chemformula:V \BODY
\end { #4* }
}
}
}
{
#1 { #3 } [ 1 ] []
{
\__chemmacros_begin_reaction:
\AddRxnDesc { ##1 }
\begin { #4 }
\chemmacros_equation_chemformula:V \BODY
\end { #4 }
\__chemmacros_end_reaction:
}
\bool_if:NT \l__chemmacros_reactions_star_bool
{
#1 { #3* }
{
\begin { #4* }
\chemmacros_equation_chemformula:V \BODY
\end { #4* }
}
}
}
\ignorespaces
}
\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3
{
\cs_if_exist:cTF { #2 }
{ \__chemmacros_define_reaction:Nnnn \RenewEnviron { #1 } { #2 } { #3 } }
{ \__chemmacros_define_reaction:Nnnn \NewEnviron { #1 } { #2 } { #3 } }
}
\cs_new_protected:Npn \chemmacros_new_reaction:nnn #1#2#3
{
\cs_if_exist:cTF { #2 }
{ \msg_error:nnx { chemmacros } { already-defined } { #2 } }
{ \__chemmacros_define_reaction:Nnnn \NewEnviron { #1 } { #2 } { #3 } }
}
\cs_new_protected:Npn \chemmacros_renew_reaction:nnn #1#2#3
{
\cs_if_exist:cTF { #2 }
{ \__chemmacros_define_reaction:Nnnn \RenewEnviron { #1 } { #2 } { #3 } }
{ \msg_error:nnx { chemmacros } { not-defined } { #2 } }
}
\NewDocumentCommand \NewChemReaction { O{} m m }
{ \chemmacros_new_reaction:nnn { #1 } { #2 } { #3 } }
\NewDocumentCommand \RenewChemReaction { O{} m m }
{ \chemmacros_renew_reaction:nnn { #1 } { #2 } { #3 } }
\NewDocumentCommand \DeclareChemReaction { O{} m m }
{ \chemmacros_declare_reaction:nnn { #1 } { #2 } { #3 } }
\DeclareChemDeprecated \newreaction \NewChemReaction
\cs_new_protected:Npn \chemmacros_equation_chemformula:n #1
{ \chemformula_ch:nn { } { #1 } }
\cs_generate_variant:Nn \chemmacros_equation_chemformula:n { V }
% predefined:
\NewChemReaction [ star ] { reaction } { equation }
\NewChemReaction [ star ] { reactions } { align }
% --------------------------------------------------------------------------
% thermodynamics et.al.
% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
% the `chemstyle' provides it with \providecommand so it doesn't matter which
% package defines it first
\ProvideDocumentCommand \standardstate {}
{ { \ensuremath { \chemmacros_standardstate: } } }
\cs_new_protected:Npn \chemmacros_standardstate:
{ \mathpalette \chemmacros_standardstate_aux: \circ }
\cs_new_protected:Npn \chemmacros_standardstate_aux: #1#2
{
\ooalign
{
\tex_hfil:D
\c_math_toggle_token #1- \c_math_toggle_token
\tex_hfil:D
\tex_cr:D
\tex_hfil:D
\c_math_toggle_token #1#2 \c_math_toggle_token
\tex_hfil:D
\tex_cr:D
}
}
\cs_new_protected:Npn \changestate
{ \mathop{} \! \chemDelta }
% --------------------------------------------------------------------------
% \State
\tl_new:N \l__chemmacros_State_delta_tl
\tl_set:Nn \l__chemmacros_State_delta_tl { \changestate }
\tl_new:N \l__chemmacros_State_exponent_tl
\tl_set:Nn \l__chemmacros_State_exponent_tl { \standardstate }
\bool_new:N \l__chemmacros_State_delta_bool
\bool_set_true:N \l__chemmacros_State_delta_bool
\bool_new:N \l__chemmacros_State_subscript_left_bool
\bool_set_true:N \l__chemmacros_State_subscript_left_bool
\bool_new:N \l__chemmacros_State_exponent_bool
\bool_set_true:N \l__chemmacros_State_exponent_bool
\keys_define:nn { chemmacros / state }
{
delta .code:n =
{
\exp_args:Nf \tl_if_eq:nnTF { #1 } { false }
{ \bool_set_false:N \l__chemmacros_State_delta_bool }
{
\bool_set_true:N \l__chemmacros_State_delta_bool
\tl_set:Nn \l__chemmacros_State_delta_tl { #1 }
}
} ,
subscript-left .bool_set:N = \l__chemmacros_State_subscript_left_bool ,
subscript-left .default:n = true ,
exponent .code:n =
{
\exp_args:Nf \tl_if_eq:nnTF { #1 } { false }
{ \bool_set_false:N \l__chemmacros_State_exponent_bool }
{
\bool_set_true:N \l__chemmacros_State_exponent_bool
\tl_set:Nn \l__chemmacros_State_exponent_tl { #1 }
}
} ,
exponent .default:n = \standardstate
}
% old syntax (v1.1):
% \State[<exp>,<Delta>,<subscript pos>]{<Symbol>}{<subscript>}
% old syntax (v2.0):
% \State[<keyval>]{<Symbol>}{<subscript>}
% {<subscript>} is an optional argument!
\cs_new_protected:Npn \chemmacros_state:nnn #1#2#3
{
\group_begin:
\keys_set:nn { chemmacros / state } { #1 }
\ensuremath
{
\bool_if:NT \l__chemmacros_State_delta_bool
{ \tl_use:N \l__chemmacros_State_delta_tl }
\bool_if:NT \l__chemmacros_State_subscript_left_bool
{ \c_math_subscript_token { \text { #3 } } }
#2
\bool_if:NF \l__chemmacros_State_subscript_left_bool
{ \c_math_subscript_token { \text { #3 } } }
\bool_if:NT \l__chemmacros_State_exponent_bool
{ ^ { \tl_use:N \l__chemmacros_State_exponent_tl } }
}
\group_end:
}
\cs_generate_variant:Nn \chemmacros_state:nnn { xnV }
\NewDocumentCommand \State { s O{} m G{} }
{
\group_begin:
\IfBooleanT { #1 }
{
\keys_set:nn { chemmacros / state }
{ subscript-left = false , exponent = }
}
\chemmacros_state:nnn { #2 } { #3 } { #4 }
\group_end:
}
% --------------------------------------------------------------------------
\tl_new:N \l__chemmacros_thermod_subscript_left_tl
\tl_new:N \l__chemmacros_thermod_subscript_left_default_tl
\tl_new:N \l__chemmacros_thermod_subscript_tl
\tl_new:N \l__chemmacros_thermod_subscript_default_tl
\tl_new:N \l__chemmacros_thermod_unit_tl
\tl_new:N \l__chemmacros_thermod_exponent_tl
\tl_new:N \l__chemmacros_thermod_exponent_default_tl
\tl_set:Nn \l__chemmacros_thermod_exponent_default_tl { \standardstate }
\tl_new:N \l__chemmacros_thermod_delta_tl
\tl_new:N \l__chemmacros_thermod_delta_default_tl
\tl_set:Nn \l__chemmacros_thermod_delta_default_tl { \changestate }
\bool_new:N \l__chemmacros_renewstate_bool
\bool_new:N \l__chemmacros_state_overwrite_error_bool
\keys_define:nn { chemmacros }
{
State / subscript .choice: ,
State / subscript / left .code:n =
{ \tl_set:Nn \l__chemmacros_thermod_subscript_left_tl { true } } ,
State / subscript / right .code:n =
{ \tl_set:Nn \l__chemmacros_thermod_subscript_left_tl { false } } ,
State / exponent .tl_set:N =
\l__chemmacros_thermod_exponent_tl ,
State / delta .tl_set:N =
\l__chemmacros_thermod_delta_tl ,
State / unit .tl_set:N =
\l__chemmacros_thermod_unit_tl ,
setnewstate / subscript-left .tl_set:N =
\l__chemmacros_thermod_subscript_left_default_tl ,
setnewstate / subscript .tl_set:N =
\l__chemmacros_thermod_subscript_default_tl ,
setnewstate / exponent .tl_set:N =
\l__chemmacros_thermod_exponent_default_tl ,
setnewstate / delta .tl_set:N =
\l__chemmacros_thermod_delta_default_tl
}
% \NewChemState{<name>}[<keyval>]{<symbol>}{<unit>}
\NewDocumentCommand \NewChemState { omO{}mm }
{
\bool_set_false:N \l__chemmacros_renewstate_bool
\bool_set_true:N \l__chemmacros_state_overwrite_error_bool
\__chemmacros_setnewstate_reset:
\IfNoValueTF { #1 }
{ \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
{
\msg_warning:nn { chemmacros } { state-syntax }
\chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
}
}
% \DeclareChemState{<name>}[<keyval>]{<symbol>}{<unit>}
\NewDocumentCommand \DeclareChemState { omO{}mm }
{
\bool_set_false:N \l__chemmacros_renewstate_bool
\bool_set_false:N \l__chemmacros_state_overwrite_error_bool
\__chemmacros_setnewstate_reset:
\IfNoValueTF { #1 }
{ \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
{
\msg_warning:nn { chemmacros } { state-syntax }
\chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
}
}
% \RenewChemState{<name>}[<keyval>]{<symbol>}{<unit>}
\NewDocumentCommand \RenewChemState { omO{}mm }
{
\bool_set_true:N \l__chemmacros_renewstate_bool
\bool_set_true:N \l__chemmacros_state_overwrite_error_bool
\__chemmacros_setnewstate_reset:
\IfNoValueTF { #1 }
{ \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
{
\msg_warning:nn { chemmacros } { state-syntax }
\chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
}
}
% TODO
\cs_set_protected:Npn \setnewstate
{
\msg_warning:nnnn { chemmacros } { command-deprecated }
{ \setnewstate } { \NewChemState }
\NewChemState
}
\cs_set_protected:Npn \renewstate
{
\msg_warning:nnnn { chemmacros } { command-deprecated }
{ \renewstate } { \RenewChemState }
\RenewChemState
}
\cs_new_protected:Npn \__chemmacros_setnewstate_reset:
{
\tl_set:Nn \l__chemmacros_thermod_subscript_left_default_tl { true }
\tl_clear:N \l__chemmacros_thermod_subscript_default_tl
\tl_set:Nn \l__chemmacros_thermod_exponent_default_tl { \standardstate }
\tl_set:Nn \l__chemmacros_thermod_delta_default_tl { \changestate }
}
\cs_new_protected:Npn \chemmacros_define_state:nnnn #1#2#3#4
{
\keys_set:nn { chemmacros / setnewstate } { #1 }
\chemmacros_if_is_cs:nTF { #2 }
{ \__chemmacros_set_state:xnn { \cs_to_str:N #2 } { #3 } { #4 } }
{
\msg_warning:nn { chemmacros } { state-syntax }
\__chemmacros_set_state:nnn { #2 } { #3 } { #4 }
}
}
\cs_new_protected:Npn \__chemmacros_set_state:nnn #1#2#3
{
\bool_if:NT \l__chemmacros_state_overwrite_error_bool
{
\bool_if:NTF \l__chemmacros_renewstate_bool
{
\cs_if_exist:cF { #1 }
{ \msg_error:nnx { chemmacros } { nenew-state } { #1 } }
}
{
\cs_if_exist:cT { #1 }
{ \msg_error:nnx { chemmacros } { new-state } { #1 } }
}
}
\cs_undefine:c { chemmacros_ #1 _reset: }
\cs_undefine:c { c__chemmacros_ #1 _subscript_tl }
\cs_undefine:c { c__chemmacros_ #1 _exponent_tl }
\cs_undefine:c { c__chemmacros_ #1 _delta_tl }
\cs_undefine:c { c__chemmacros_ #1 _left_tl }
\cs_undefine:c { c__chemmacros_ #1 _unit_tl }
\cs_undefine:c { #1 }
\cs_undefine:c { #1 _aux_i:n }
\cs_undefine:c { #1 _aux_ii:n }
\cs_undefine:c { #1 _aux_iii:n }
\group_begin:
\tl_const:cV
{ c__chemmacros_ #1 _subscript_tl }
\l__chemmacros_thermod_subscript_default_tl
\tl_const:cV
{ c__chemmacros_ #1 _exponent_tl }
\l__chemmacros_thermod_exponent_default_tl
\tl_const:cV
{ c__chemmacros_ #1 _delta_tl }
\l__chemmacros_thermod_delta_default_tl
\tl_const:cV
{ c__chemmacros_ #1 _left_tl }
\l__chemmacros_thermod_subscript_left_default_tl
\tl_const:cn
{ c__chemmacros_ #1 _unit_tl }
{ #3 }
\cs_new_protected:cpn {chemmacros_ #1 _reset: }
{
\tl_set_eq:Nc
\l__chemmacros_thermod_subscript_tl
{ c__chemmacros_ #1 _subscript_tl }
\tl_set_eq:Nc
\l__chemmacros_thermod_exponent_tl
{ c__chemmacros_ #1 _exponent_tl }
\tl_set_eq:Nc
\l__chemmacros_thermod_delta_tl
{ c__chemmacros_ #1 _delta_tl }
\tl_set_eq:Nc
\l__chemmacros_thermod_subscript_left_tl
{ c__chemmacros_ #1 _left_tl }
\tl_set_eq:Nc
\l__chemmacros_thermod_unit_tl
{ c__chemmacros_ #1 _unit_tl }
}
\cs_new_protected:cpn { #1 }
{
\use:c {chemmacros_ #1 _reset: }
\peek_meaning:NTF [
{ \tl_use:c { #1 _aux_i:n } }
{
\peek_meaning:NTF (
{ \tl_use:c { #1 _aux_ii:n } }
{ \tl_use:c { #1 _aux_iii:n } }
}
}
\cs_new_protected:cpn { #1 _aux_i:n } [##1]
{
\keys_set:nn { chemmacros / State } { ##1 }
\peek_meaning:NTF (
{ \tl_use:c { #1 _aux_ii:n } }
{ \tl_use:c { #1 _aux_iii:n } }
}
\cs_new_protected:cpn { #1 _aux_ii:n } (##1)
{
\tl_set:Nn \l__chemmacros_thermod_subscript_tl { ##1 }
\tl_use:c { #1 _aux_iii:n }
}
\cs_new_protected:cpn { #1 _aux_iii:n } ##1
{
\ensuremath
{
\tl_if_eq:VnTF
\l__chemmacros_thermod_subscript_left_tl { true }
{
\chemmacros_state:xnV
{
subscript-left = true ,
exponent =
{ \exp_not:V \l__chemmacros_thermod_exponent_tl } ,
delta =
{ \exp_not:V \l__chemmacros_thermod_delta_tl }
}
{ #2 }
}
{
\chemmacros_state:xnV
{
subscript-left = false ,
exponent =
{ \exp_not:V \l__chemmacros_thermod_exponent_tl } ,
delta =
{ \exp_not:V \l__chemmacros_thermod_delta_tl }
}
{ #2 }
}
\l__chemmacros_thermod_subscript_tl
=
\exp_args:NnV \SI { ##1 } \l__chemmacros_thermod_unit_tl
}
}
\group_end:
\ignorespaces
}
\cs_generate_variant:Nn \__chemmacros_set_state:nnn { x }
% predefined:
\NewChemState \Enthalpy {H} {\kilo\joule\per\mole}
\NewChemState \Entropy [ delta=false, subscript-left=false ]
{S} {\joule\per\kelvin\per\mole}
\NewChemState \Gibbs {G} {\kilo\joule\per\mole}
% --------------------------------------------------------------------------
% Newman projections
\fp_new:N \l__chemmacros_newman_rel_angle_fp
\fp_zero:N \l__chemmacros_newman_rel_angle_fp
\fp_new:N \l__chemmacros_newman_tmp_angle_fp
\fp_new:N \l__chemmacros_newman_abs_angle_fp
\fp_zero:N \l__chemmacros_newman_abs_angle_fp
\fp_new:N \l__chemmacros_newman_scale_fp
\fp_set:Nn \l__chemmacros_newman_scale_fp { 1 }
\fp_new:N \l__chemmacros_newman_x_fp
\fp_new:N \l__chemmacros_newman_y_fp
\tl_new:N \l__chemmacros_newman_tikz_ring_tl
\tl_new:N \l__chemmacros_newman_tikz_front_tl
\tl_new:N \l__chemmacros_newman_tikz_back_tl
\bool_new:N \l__chemmacros_newman_tikz_back_bool
\keys_define:nn { chemmacros / newman }
{
ring .tl_set:N = \l__chemmacros_newman_tikz_ring_tl ,
atoms .tl_set:N = \l__chemmacros_newman_tikz_front_tl ,
back-atoms .code:n =
{
\bool_set_true:N \l__chemmacros_newman_tikz_back_bool
\tl_set:Nn \l__chemmacros_newman_tikz_back_tl { #1 }
} ,
scale .fp_set:N = \l__chemmacros_newman_scale_fp ,
scale .default:n = 1 ,
angle .fp_set:N = \l__chemmacros_newman_abs_angle_fp ,
angle .default:n = 0
}
% \newman[<keyval>](<angle>){<1>,<2>,<3>,<4>,<5>,<6>}
\NewDocumentCommand \newman { o d() > { \SplitArgument { 5 } { , } } m }
{
\group_begin:
\IfNoValueF { #1 } { \keys_set:nn { chemmacros / newman } { #1 } }
\IfNoValueTF { #2 }
{ \chemmacros_newman_atoms:nnnnnnn { } #3 }
{ \chemmacros_newman_atoms:nnnnnnn { #2 } #3 }
\group_end:
}
% place atoms:
% #1: angle
% #2 - #7: atoms
\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7
{
\tl_if_blank:nTF { #1 }
{
\fp_set_eq:NN
\l__chemmacros_newman_rel_angle_fp
\l__chemmacros_newman_abs_angle_fp
}
{ \fp_set:Nn \l__chemmacros_newman_rel_angle_fp { #1 } }
\chemmacros_tikz_picture:xn
{
scale = \fp_to_tl:N \l__chemmacros_newman_scale_fp ,
chemmacros_newman_atom_front / .style =
{
inner~sep=0pt,
outer~sep=0pt,
\tl_use:N \l__chemmacros_newman_tikz_front_tl
},
chemmacros_newman_atom_back / .style =
{
inner~sep=0pt,
outer~sep=0pt,
\bool_if:NTF \l__chemmacros_newman_tikz_back_bool
{ \tl_use:N \l__chemmacros_newman_tikz_back_tl }
{ \tl_use:N \l__chemmacros_newman_tikz_front_tl }
}
}
{
\chemmacros_tikz_draw:f
{ \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
(0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ;
\chemmacros_newman_back_node:nn
{ 30 }
{ \IfNoValueF { #6 } { #6 } }
\chemmacros_newman_back_node:nf
{ 150 }
{ \IfNoValueF { #7 } { #7 } }
\chemmacros_newman_back_node:nf
{ 270 }
{ \IfNoValueF { #5 } { #5 } }
\chemmacros_newman_front_node:nf
{ 90 }
{ \IfNoValueF { #2 } { #2 } }
\chemmacros_newman_front_node:nf
{ 210 }
{ \IfNoValueF { #3 } { #3 } }
\chemmacros_newman_front_node:nf
{ 330 }
{ \IfNoValueF { #4 } { #4 } }
}
}
% provide cartesian coordiantes from polar coordinates
% #1: fp variable for x
% #2: fp variable for y
% #3: angle
% #4: radius
\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4
{
\fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x
\fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y
}
% place back nodes
\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2
{
\group_begin:
\fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 }
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ \l__chemmacros_newman_rel_angle_fp }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_draw:f
{ \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
(
15 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
15 * \fp_to_dim:N \l__chemmacros_newman_y_fp
)
--
(
30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
) ;
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ \l__chemmacros_newman_rel_angle_fp }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_node:f
{
chemmacros_newman_atom_back,
anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp
}
at
(
31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
)
{ #2 } ;
\group_end:
}
\cs_generate_variant:Nn \chemmacros_newman_back_node:nn { nf }
% place front nodes:
\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2
{
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ #1 }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_draw:f
{ \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
(0pt,0pt) -- ++
(
30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
) ;
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ #1 }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_node:f
{ chemmacros_newman_atom_front, anchor = -180 + #1 }
at
(
31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
)
{ #2 } ;
}
\cs_generate_variant:Nn \chemmacros_newman_front_node:nn { nf }
% --------------------------------------------------------------------------
% \orbital[<keyval>]{<type>}
% variables:
\bool_new:N \l__chemmacros_orbital_type_s_bool
\bool_new:N \l__chemmacros_orbital_type_p_bool
\bool_new:N \l__chemmacros_orbital_type_sp_bool
\bool_new:N \l__chemmacros_orbital_type_sptwo_bool
\bool_new:N \l__chemmacros_orbital_type_spthree_bool
\bool_new:N \l__chemmacros_orbital_s_phase_bool
\bool_set_true:N \l__chemmacros_orbital_s_phase_bool
\bool_new:N \l__chemmacros_orbital_p_phase_bool
\bool_set_true:N \l__chemmacros_orbital_p_phase_bool
\bool_new:N \l__chemmacros_orbital_sp_phase_bool
\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool
\bool_new:N \l__chemmacros_orbital_sptwo_phase_bool
\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool
\bool_new:N \l__chemmacros_orbital_spthree_phase_bool
\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool
\bool_new:N \l__chemmacros_orbital_p_half_bool
\bool_new:N \l__chemmacros_orbital_overlay_bool
\bool_new:N \l__chemmacros_orbital_opacity_bool
\tl_new:N \l__chemmacros_orbital_s_color_tl
\tl_set:Nn \l__chemmacros_orbital_s_color_tl { black }
\tl_new:N \l__chemmacros_orbital_s_phase_color_tl
\tl_new:N \l__chemmacros_orbital_p_color_tl
\tl_set:Nn \l__chemmacros_orbital_p_color_tl { black }
\tl_new:N \l__chemmacros_orbital_p_pphase_color_tl
\tl_new:N \l__chemmacros_orbital_p_mphase_color_tl
\tl_new:N \l__chemmacros_orbital_sp_color_tl
\tl_set:Nn \l__chemmacros_orbital_sp_color_tl { black }
\tl_new:N \l__chemmacros_orbital_sp_pphase_color_tl
\tl_new:N \l__chemmacros_orbital_sp_mphase_color_tl
\tl_new:N \l__chemmacros_orbital_sptwo_color_tl
\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl { black }
\tl_new:N \l__chemmacros_orbital_sptwo_pphase_color_tl
\tl_new:N \l__chemmacros_orbital_sptwo_mphase_color_tl
\tl_new:N \l__chemmacros_orbital_spthree_color_tl
\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl { black }
\tl_new:N \l__chemmacros_orbital_spthree_pphase_color_tl
\tl_new:N \l__chemmacros_orbital_spthree_mphase_color_tl
\tl_new:N \l__chemmacros_orbital_s_scale_tl
\tl_set:Nn \l__chemmacros_orbital_s_scale_tl { 1 }
\tl_new:N \l__chemmacros_orbital_p_scale_tl
\tl_set:Nn \l__chemmacros_orbital_p_scale_tl { 1 }
\tl_new:N \l__chemmacros_orbital_sp_scale_tl
\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl { 1 }
\tl_new:N \l__chemmacros_orbital_sptwo_scale_tl
\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl { 1 }
\tl_new:N \l__chemmacros_orbital_spthree_scale_tl
\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl { 1 }
\fp_new:N \l__chemmacros_orbital_angle_fp
\fp_set:Nn \l__chemmacros_orbital_angle_fp { 90 }
\fp_new:N \l__chemmacros_orbital_opacity_fp
\fp_set:Nn \l__chemmacros_orbital_opacity_fp { 0.5 }
\cs_new:Npn \__chemmacros_orbital_options:
{
\__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: ,
inner~sep=0 , outer~sep=0 , line~width=.2pt ,
rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } ,
baseline ,
minimum~size = 0
}
\cs_new:Npn \__chemmacros_orbital_overlay:
{ \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } }
\cs_new:Npn \__chemmacros_orbital_opacity:
{
\bool_if:NT \l__chemmacros_orbital_opacity_bool
{ opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } }
}
% --------------------------------------------------------------------------
% s-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_s:
{
\bool_set_true:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\keys_define:nn { chemmacros / orbital / s }
{
phase .choice: ,
phase / + .code:n =
{ \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } ,
phase / - .code:n =
{ \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } ,
scale .tl_set:N = \l__chemmacros_orbital_s_scale_tl ,
color .tl_set:N = \l__chemmacros_orbital_s_color_tl
}
\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1
{
\keys_set:nn { chemmacros / orbital / s } { #1 }
\bool_if:NTF \l__chemmacros_orbital_s_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
{ \tl_use:N \l__chemmacros_orbital_s_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
{ \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 }
}
}
{
\tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn{ \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shade:f
{ ball~color = \l__chemmacros_orbital_s_phase_color_tl }
(0pt,0pt) circle (\l__chemmacros_orbital_s_scale_tl * .6em) ;
}
}
% --------------------------------------------------------------------------
% p-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_p:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_true:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\keys_define:nn { chemmacros / orbital / p }
{
phase .choice: ,
phase / + .code:n =
{ \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } ,
phase / - .code:n =
{ \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } ,
scale .tl_set:N = \l__chemmacros_orbital_p_scale_tl ,
angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
color .tl_set:N = \l__chemmacros_orbital_p_color_tl ,
half .bool_set:N = \l__chemmacros_orbital_p_half_bool ,
half .default:n = true
}
\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1
{
\keys_set:nn { chemmacros / orbital / p } { #1 }
\bool_if:NTF \l__chemmacros_orbital_p_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_p_pphase_color_tl ,
ball~color = \l__chemmacros_orbital_p_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_p_scale_tl * 2em ,
\l__chemmacros_orbital_p_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_p_scale_tl * 2em ,
\l__chemmacros_orbital_p_scale_tl * 2em
)
.. (0pt,0pt);
\bool_if:NF \l__chemmacros_orbital_p_half_bool
{
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_p_mphase_color_tl ,
ball~color = \l__chemmacros_orbital_p_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_p_scale_tl * 2em ,
- \l__chemmacros_orbital_p_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_p_scale_tl * 2em ,
- \l__chemmacros_orbital_p_scale_tl * 2em
)
.. (0pt,0pt);
}
}
}
% --------------------------------------------------------------------------
% sp-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_sp:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_true:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\keys_define:nn { chemmacros / orbital / sp }
{
phase .choice: ,
phase / + .code:n =
{ \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } ,
phase / - .code:n =
{ \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } ,
scale .tl_set:N = \l__chemmacros_orbital_sp_scale_tl ,
angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
color .tl_set:N = \l__chemmacros_orbital_sp_color_tl
}
\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1
{
\keys_set:nn { chemmacros / orbital / sp } { #1 }
\bool_if:NTF \l__chemmacros_orbital_sp_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_sp_pphase_color_tl ,
ball~color = \l__chemmacros_orbital_sp_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sp_scale_tl * 2em ,
\l__chemmacros_orbital_sp_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_sp_scale_tl * 2em ,
\l__chemmacros_orbital_sp_scale_tl * 2em
)
.. (0pt,0pt);
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_sp_mphase_color_tl ,
ball~color = \l__chemmacros_orbital_sp_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sp_scale_tl * .6em ,
- \l__chemmacros_orbital_sp_scale_tl * .6em
)
and ++
(
\l__chemmacros_orbital_sp_scale_tl * .6em ,
- \l__chemmacros_orbital_sp_scale_tl * .6em
)
.. (0pt,0pt);
}
}
% --------------------------------------------------------------------------
% sp2-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\keys_define:nn { chemmacros / orbital / sp2 }
{
phase .choice: ,
phase / + .code:n =
{ \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } ,
phase / - .code:n =
{ \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } ,
scale .tl_set:N = \l__chemmacros_orbital_sptwo_scale_tl ,
angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
color .tl_set:N = \l__chemmacros_orbital_sptwo_color_tl
}
\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1
{
\keys_set:nn { chemmacros / orbital / sp2 } { #1 }
\bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_sptwo_pphase_color_tl ,
ball~color = \l__chemmacros_orbital_sptwo_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
\l__chemmacros_orbital_sptwo_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_sptwo_scale_tl * 2em ,
\l__chemmacros_orbital_sptwo_scale_tl * 2em
)
.. (0pt,0pt);
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_sptwo_mphase_color_tl ,
ball~color = \l__chemmacros_orbital_sptwo_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
- \l__chemmacros_orbital_sptwo_scale_tl * .8em
)
and ++
(
\l__chemmacros_orbital_sptwo_scale_tl * .8em ,
- \l__chemmacros_orbital_sptwo_scale_tl * .8em
)
.. (0pt,0pt);
}
}
% --------------------------------------------------------------------------
% sp3-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_spthree:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_true:N \l__chemmacros_orbital_type_spthree_bool
}
\keys_define:nn { chemmacros / orbital / sp3 }
{
phase .choice: ,
phase / + .code:n =
{ \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } ,
phase / - .code:n =
{ \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } ,
scale .tl_set:N = \l__chemmacros_orbital_spthree_scale_tl ,
angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
color .tl_set:N = \l__chemmacros_orbital_spthree_color_tl
}
\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1
{
\keys_set:nn { chemmacros / orbital / sp3 } { #1 }
\bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_spthree_pphase_color_tl ,
ball~color = \l__chemmacros_orbital_spthree_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_spthree_scale_tl * 2em ,
\l__chemmacros_orbital_spthree_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_spthree_scale_tl * 2em ,
\l__chemmacros_orbital_spthree_scale_tl * 2em
)
.. (0pt,0pt);
\chemmacros_tikz_shadedraw:f
{
draw = \l__chemmacros_orbital_spthree_mphase_color_tl ,
ball~color = \l__chemmacros_orbital_spthree_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_spthree_scale_tl * 1em ,
- \l__chemmacros_orbital_spthree_scale_tl * 1em
)
and ++
(
\l__chemmacros_orbital_spthree_scale_tl * 1em ,
- \l__chemmacros_orbital_spthree_scale_tl * 1em
)
.. (0pt,0pt);
}
}
% --------------------------------------------------------------------------
% main command
\keys_define:nn { chemmacros / orbital }
{
overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool ,
overlay .default:n = true ,
opacity .code:n =
{
\fp_compare:nTF { #1 = 1 }
{ \bool_set_false:N \l__chemmacros_orbital_opacity_bool }
{ \bool_set_true:N \l__chemmacros_orbital_opacity_bool }
\fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 }
}
}
\keys_define:nn { chemmacros / orbital / type }
{
s .code:n = { \__chemmacros_orbital_type_s: } ,
p .code:n = { \__chemmacros_orbital_type_p: } ,
sp .code:n = { \__chemmacros_orbital_type_sp: } ,
sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } ,
sp3 .code:n = { \__chemmacros_orbital_type_spthree: }
}
\cs_new_protected:Npn \chemmacros_orbital:n #1
{
\bool_if:NT \l__chemmacros_orbital_type_s_bool
{ \__chemmacros_orbital_s_draw:n { #1 } }
\bool_if:NT \l__chemmacros_orbital_type_p_bool
{ \__chemmacros_orbital_p_draw:n { #1 } }
\bool_if:NT \l__chemmacros_orbital_type_sp_bool
{ \__chemmacros_orbital_sp_draw:n { #1 } }
\bool_if:NT \l__chemmacros_orbital_type_sptwo_bool
{ \__chemmacros_orbital_sptwo_draw:n { #1 } }
\bool_if:NT \l__chemmacros_orbital_type_spthree_bool
{ \__chemmacros_orbital_spthree_draw:n { #1 } }
}
\NewDocumentCommand \orbital { o m }
{
\group_begin:
\keys_set:nn { chemmacros / orbital / type } { #2 }
\IfNoValueTF { #1 }
{ \chemmacros_orbital:n { } }
{ \chemmacros_orbital:n { #1 } }
\group_end:
}
% --------------------------------------------------------------------------
% arrow tips for electron movement
\dim_new:N \l__chemmacros_el_length_dim
% full tip for pairs
\pgfarrowsdeclare { el } { el }
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
\pgfarrowsrightextend { .5\pgflinewidth }
}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfsetdash {} { 0pt }
\pgfsetroundjoin
\pgfsetroundcap
\pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ .3\l__chemmacros_el_length_dim }
}
\pgfpathlineto
{ \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ -.3\l__chemmacros_el_length_dim }
}
\pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
\pgfusepathqfillstroke
}
% half tip on the left
\pgfarrowsdeclare { left~el } { left~el }
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
\pgfarrowsrightextend { .5\pgflinewidth }
}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfsetdash {} { 0pt }
\pgfsetroundjoin
\pgfsetroundcap
\pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ .3\l__chemmacros_el_length_dim }
}
\pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
\pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
\pgfusepathqfillstroke
}
% half tip in the right
\pgfarrowsdeclare { right~el } { right~el }
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
\pgfarrowsrightextend { .5\pgflinewidth }
}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfsetdash {} { 0pt }
\pgfsetroundjoin
\pgfsetroundcap
\pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ -.3\l__chemmacros_el_length_dim }
}
\pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
\pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
\pgfusepathqfillstroke
}
% --------------------------------------------------------------------------
% setup
\NewDocumentCommand \chemsetup { o m }
{
\IfNoValueTF { #1 }
{ \keys_set:nn { chemmacros } { #2 } }
{
\tl_if_eq:nnTF { #1 } { chemformula }
{ \setchemformula { #2 } }
{ \keys_set:nn { chemmacros / #1 } { #2 } }
}
\ignorespaces
}
% --------------------------------------------------------------------------
% hyperref support
% ?? unsure about adding IUPAC commands
\AfterPackage* { hyperref }
{
\pdfstringdefDisableCommands
{
% \cs_set:Npn \- { - } % maybe not a good idea...
\cs_set:Npn \| { }
\cs_set:Npn \pH { pH }
\cs_set:Npn \pOH { pOH }
\cs_set:Npn \iupac #1 { #1 }
\cs_set:Npn \cip #1 { (#1) }
\cs_set:Npn \cis { cis }
\cs_set:Npn \trans { trans }
\cs_set:Npn \tert { tert }
\cs_set:Npn \ortho { o }
\cs_set:Npn \meta { m }
\cs_set:Npn \para { p }
\cs_set:Npn \syn { syn }
\cs_set:Npn \anti { anti }
}
}
% --------------------------------------------------------------------------
% language support -- provided through `translations'
% equilibrium constants:
\DeclareTranslationFallback {K-acid} {\mathrm{a}}
\DeclareTranslation{German} {K-acid} {\mathrm{s}}
\DeclareTranslation{Dutch} {K-acid} {\mathrm{z}}
\DeclareTranslationFallback {K-base} {\mathrm{b}}
\DeclareTranslationFallback {K-water} {\mathrm{w}}
% phases:
\DeclareTranslation{German}{phase-sld}{ f }
\DeclareTranslation{German}{phase-lqd}{ f{}l }
% list of reactions:
\DeclareTranslationFallback {list-of-reactions} { List~ of~ reactions }
\DeclareTranslation{English} {list-of-reactions} { List~ of~ reactions }
\DeclareTranslation{German} {list-of-reactions} { Reaktionsverzeichnis }
\DeclareTranslation{Italian} {list-of-reactions} { Elenco~ delle~ reazioni }
\DeclareTranslation{French} {list-of-reactions} { Table~ des~ r\'eactions }
\DeclareTranslation{Dutch} {list-of-reactions} { Lijst~ van~ reacties }
%
\DeclareTranslationFallback {reaction} { Reaction }
\DeclareTranslation{English} {reaction} { Reaction }
\DeclareTranslation{German} {reaction} { Reaktion }
\DeclareTranslation{Italian} {reaction} { Reazione }
\DeclareTranslation{French} {reaction} { R\'eaction }
\DeclareTranslation{Dutch} {reaction} { Reactie }
\tl_set:Nn \l__chemmacros_reaction_lorname_tl
{ \chemmacros_translate:n {reaction} }
\tl_set:Nn \reactionlistname
{ \chemmacros_translate:n {list-of-reactions} }
\tex_endinput:D