% --------------------------------------------------------------------------
% the CHEMMACROS package v6.2a 2022/03/12
%
% comprehensive support for typesetting chemistry documents
%
% --------------------------------------------------------------------------
% Web: https://github.org/cgnieder/chemmacros/
% E-Mail: chemmacros@cnltx.de
% --------------------------------------------------------------------------
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact us.
% --------------------------------------------------------------------------
% Copyright 2011--2021 Clemens Niederberger
% 2022-- Clemens Niederberger & Sonja K.
%
% This work may be distributed and/or modified under the
% conditions of the LaTeX Project Public License, either version 1.3c
% of this license or (at your option) any later version.
% The latest version of this license is in
% http://www.latex-project.org/lppl.txt
% and version 1.3c or later is part of all distributions of LaTeX
% version 2008/05/04 or later.
%
% This work has the LPPL maintenance status `maintained'.
%
% The Current Maintainers of this work are Clemens Niederberger and Sonja K.
% --------------------------------------------------------------------------
\RequirePackage {l3keys2e}
\DeclareRelease {v4} {2015-02-08} {chemmacros-2015-02-08.sty}
\DeclareRelease {v5} {2020-03-07} {chemmacros-2020-03-07.sty}
\ExplSyntaxOn
% --------------------------------------------------------------------------
% package information:
\tl_const:Nn \c_chemmacros_date_tl {2022/03/11}
\tl_const:Nn \c_chemmacros_version_major_number_tl {6}
\tl_const:Nn \c_chemmacros_version_minor_number_tl {2}
\tl_const:Nn \c_chemmacros_version_subrelease_tl {a}
\tl_const:Nx \c_chemmacros_version_number_tl
{
\c_chemmacros_version_major_number_tl .
\c_chemmacros_version_minor_number_tl
}
\tl_const:Nx \c_chemmacros_version_tl
{
\c_chemmacros_version_number_tl
\c_chemmacros_version_subrelease_tl
}
\tl_const:Nn \c_chemmacros_info_tl
{comprehensive~ support~ for~ typesetting~ chemistry~ documents}
\ProvidesExplPackage
{chemmacros}
{\c_chemmacros_date_tl}
{\c_chemmacros_version_tl}
{\c_chemmacros_info_tl \c_space_tl (CN~ &~ SK)}
\DeclareCurrentRelease{}{\c_chemmacros_date_tl}
% --------------------------------------------------------------------------
% variants of kernel functions:
\cs_generate_variant:Nn \tl_if_eq:nnTF {x,xx,V}
\cs_generate_variant:Nn \tl_replace_once:Nnn {NnV}
\cs_generate_variant:Nn \tl_tail:n {e}
\cs_generate_variant:Nn \seq_set_split:Nnn {Nnx}
\cs_generate_variant:Nn \seq_item:Nn {cV,NV}
\cs_generate_variant:Nn \seq_put_right:Nn {Ne}
\cs_generate_variant:Nn \prop_item:Nn {NV}
\cs_generate_variant:Nn \prop_gput:Nnn {cxx,NVf}
\cs_generate_variant:Nn \int_to_arabic:n {V}
\cs_generate_variant:Nn \msg_error:nnnnn {nnnx,nnnxx}
\cs_generate_variant:Nn \msg_error:nnnn {nnnx}
\cs_generate_variant:Nn \msg_error:nnn {nnV}
\cs_generate_variant:Nn \msg_warning:nnn {nnV}
\cs_generate_variant:Nn \msg_warning:nnnn {nnV}
\cs_generate_variant:Nn \msg_show:nnnn {nnnV}
\cs_generate_variant:Nn \vbox_set:Nn {NV}
\cs_generate_variant:Nn \keys_define:nn {x}
\cs_generate_variant:Nn \keys_set:nn {x,nx}
\cs_generate_variant:Nn \str_if_eq:nnF {xx}
% --------------------------------------------------------------------------
% load-time messages:
\msg_new:nnn {chemmacros} {load-time-option}
{
`#1'~ is~ a~ load-time~ option! \\
You~ cannot~ set~ it~ with~ \token_to_str:N \chemsetup ! \\
You~ need~ to~ use~ \token_to_str:N \usepackage [#1] {chemmacros} .
}
\msg_new:nnn {chemmacros} {unknown-option}
{
Unknown~ option~ `#1' \\
I~ dont'~ know~ the~ option~ `#1'.~ Please~ make~ sure~ there~ is~ no~
typo.~ Check~ the~ manual~ for~ help.
}
\msg_new:nnn {chemmacros} {module-mechanism}
{
The~ module~ mechanism~ has~ changed~ with~ v6! \\
==== ======= ========== ==== ======== ===== === \\
*~ All~ modules~ have~ been~ integrated~ into~ \\
the~ main~ package~ and~ thus~ are~ preloaded~ \\
already~ (unless~ you~ have~ loaded~ \\
`chemmacros'~ with~ the~ `minimal'~ option). \\
*~ The~ new~ default~ corresponds~ to~ the~ \\
earlier~ setting~ `modules=all'.
\tl_if_blank:nF {#1}
{ \\ The~ command~ \token_to_str:N #1 is~ deprecated. }
}
\cs_new_protected:Npn \__chemmacros_loadtime_error:n #1
{ \msg_error:nnV {chemmacros} {#1} \l_keys_key_str }
\cs_new_protected:Npn \__chemmacros_loadtime_warning:n #1
{ \msg_warning:nnV {chemmacros} {#1} \l_keys_key_str }
\clist_new:N \l_chemmacros_modules_clist
\clist_set:Nn \l_chemmacros_modules_clist
{
base, errorcheck, lang, greek, formula, charges, acid-base, symbols,
particles, phases, nomenclature, tikz, xfrac, translations
}
\clist_const:Nn \c_chemmacros_all_modules_clist
{
base, errorcheck, lang, greek, formula, charges, acid-base, symbols,
particles, phases, nomenclature, tikz, isotopes, mechanisms, newman,
orbital, polymers, reactions, redox, xfrac, scheme, spectroscopy,
thermodynamics, units, reactants, translations
}
\tl_new:N \g__chemmacros_module_stop_tl
\cs_new_protected:Npn \chemmacros_stop_module:n #1
{ \tl_gput_right:Nn \g__chemmacros_module_stop_tl {{#1}} }
\keys_define:nn {chemmacros/load-time}
{
minimal .bool_set:N = \l__chemmacros_minimal_bool ,
minimal .initial:n = false ,
modules .code:n =
\clist_if_in:NnF \l_chemmacros_modules_clist {#1}
{ \clist_put_right:Nn \l_chemmacros_modules_clist {#1} } ,
stop .code:n =
\clist_map_inline:nn {#1} { \chemmacros_stop_module:n {##1} } ,
unknown .code:n = \__chemmacros_loadtime_warning:n {unknown-option}
}
\ProcessKeysPackageOptions {chemmacros/load-time}
\keys_define:nn {chemmacros}
{
minimal .code:n = \__chemmacros_loadtime_error:n {load-time-option} ,
modules .code:n =
\msg_warning:nn {chemmacros} {module-mechanism}
\__chemmacros_loadtime_warning:n {load-time-option} ,
load-time / minimal .meta:nn = {chemmacros} {minimal} ,
load-time / modules .meta:nn = {chemmacros} {modules}
}
\NewDocumentCommand \usechemmodule {m}
{ \msg_warning:nnn {chemmacros} {module-mechanism} {\usechemmodule} }
\bool_if:NF \l__chemmacros_minimal_bool
{
\clist_set_eq:NN
\l_chemmacros_modules_clist
\c_chemmacros_all_modules_clist
}
% --------------------------------------------------------------------------
% temporary variables:
\tl_new:N \l__chemmacros_tmpa_tl
\tl_new:N \l__chemmacros_tmpb_tl
\tl_new:N \l__chemmacros_tmpc_tl
\tl_new:N \l__chemmacros_tmpd_tl
\bool_new:N \l__chemmacros_tmpa_bool
\bool_new:N \l__chemmacros_tmpb_bool
\bool_new:N \l__chemmacros_tmpc_bool
\dim_new:N \l__chemmacros_tmpa_dim
\dim_new:N \l__chemmacros_tmpb_dim
\dim_new:N \l__chemmacros_tmpc_dim
\seq_new:N \l__chemmacros_tmpa_seq
\seq_new:N \l__chemmacros_tmpb_seq
\seq_new:N \l__chemmacros_tmpc_seq
\int_new:N \l__chemmacros_tmpa_int
\int_new:N \l__chemmacros_tmpb_int
\int_new:N \l__chemmacros_tmpc_int
\box_new:N \l__chemmacros_tmpa_box
\box_new:N \l__chemmacros_tmpb_box
\box_new:N \l__chemmacros_tmpc_box
\clist_new:N \l__chemmacros_tmpa_clist
\clist_new:N \l__chemmacros_tmpb_clist
\clist_new:N \l__chemmacros_tmpc_clist
\str_new:N \l__chemmacros_tmpa_str
\str_new:N \l__chemmacros_tmpb_str
\str_new:N \l__chemmacros_tmpc_str
% ----------------------------------------------------------------------------
% module mechanism:
\msg_new:nnn {chemmacros} {module-missing}
{
You've~ requested~ the~ chemmacros~ module~ `#1'~ but~ it~ appears~ to~
be~ missing~ on~ your~ system.~ Maybe~ you've~ misspelled~ the~ name?~
Loading~ the~ module~ will~ abort~ \msg_line_context:
}
\msg_new:nnn {chemmacros} {loading-module}
{ Loading~ the~ chemmacros~ module~ `#1'~ ... }
\msg_new:nnn {chemmacros} {wrong-module-name}
{ The~ module~ file~ name~ is~ `#2'~ but~ it~ provides~ module~ `#1'. }
\msg_new:nnn {chemmacros} {forbidden-module}
{
You've~ requested~ the~ chemmacros~ module~ `modules'~ \msg_line_context: .~
This~ module~ is~ a~ pseudo~ module~ which~ may~ not~ be~ loaded~ through~
the~ module~ loading~ mechansim.
}
\msg_new:nnn {chemmacros} {before-module}
{
The~ module~ `#1'~ has~ already~ been~ loaded.~ The~ code~ cannot~ be~
inserted~ before~ it~ \msg_line_context:
}
% ----------------------------------------------------------------------------
\prg_new_conditional:Npnn \chemmacros_package_if_loaded:n #1 {p,T,F,TF}
{
\cs_if_exist:cTF {ver@#1.sty}
{ \prg_return_true: }
{ \prg_return_false: }
}
% ----------------------------------------------------------------------------
% deprecation & removal
\msg_new:nnn {chemmacros} {deprecated}
{
On~ line~ \msg_line_number: : \\
The~ #1~ `#2'~ is~ deprecated.~ Use~ #1~ `#3'~ instead .
}
\msg_new:nnn {chemmacros} {deprecated-function}
{ The~ command~ #1~ is~ deprecated.~ Use~ #2 instead . }
\msg_new:nnn {chemmacros} {removed-function}
{ The~ command~ #1~ has~ been~ removed. }
\msg_new:nnn {chemmacros} {removed}
{
On~ line~ \msg_line_number: : \\
The~ #1~ `#2'~ has~ been~ removed~ from~ chemmacros. \\
If~ you~ need~ it~ back~ please~ open~ an~ issue~ on~ \\
https://github.com/cgnieder/chemmacros/issues
\tl_if_blank:nF {#3} { \\ #3 }
}
% #1: type
% #2: old
% #3: new
\cs_new_protected:Npn \__chemmacros_deprecation_warning:nnn #1#2#3
{ \msg_warning:nnnnn {chemmacros} {deprecated} {#1} {#2} {#3} }
\cs_generate_variant:Nn \__chemmacros_deprecation_warning:nnn {nne,nV}
% #1: type
% #2: old
% #3: additional text
\cs_new_protected:Npn \chemmacros_removal_warning:nnn #1#2#3
{ \msg_warning:nnnnn {chemmacros} {removed} {#1} {#2} {#3} }
\cs_generate_variant:Nn \chemmacros_removal_warning:nnn {nV}
% #1: type
% #2: old
\cs_new_protected:Npn \chemmacros_removal_warning:nn #1#2
{ \msg_warning:nnnn {chemmacros} {removed} {#1} {#2} }
\cs_generate_variant:Nn \chemmacros_removal_warning:nn {nV}
% #1: new
\cs_new_protected:Npn \chemmacros_deprecate_option:n #1
{ \__chemmacros_deprecation_warning:nVn {option} \l_keys_key_str {#1} }
\cs_new_protected:Npn \chemmacros_deprecate_option:
{ \__chemmacros_deprecation_warning:nV {option} \l_keys_key_str }
% #1: additional text
\cs_new_protected:Npn \chemmacros_remove_option:n #1
{ \chemmacros_removal_warning:nVn {option} \l_keys_key_str {#1} }
\cs_new_protected:Npn \chemmacros_remove_option:
{ \chemmacros_removal_warning:nV {option} \l_keys_key_str }
% #1: old
% #2: new
\cs_new_protected:Npn \chemmacros_deprecate_function:NN #1#2
{
\cs_set_protected:Npn #1
{
\msg_error:nnnn {chemmacros} {deprecated-function} {#1} {#2}
#2
}
}
% #1: old
\cs_new_protected:Npn \chemmacros_remove_function:N #1
{
\cs_set_protected:Npn #1
{ \msg_error:nnn {chemmacros} {removed-function} {#1} }
}
\NewDocumentCommand \DeclareChemDeprecated {mm}
{ \chemmacros_deprecate_function:NN #1 #2 }
% ----------------------------------------------------------------------------
% this is for external file modules called "styles":
\tl_const:Nn \c__chemmacros_module_extension_tl {code.tex}
\tl_const:Nn \c__chemmacros_module_prefix_tl {chemmacros.style}
\tl_new:N \g__chemmacros_modules_loaded_tl
\cs_new_protected:Npn \chemmacros_modules_load:n #1
{ \clist_map_inline:nn {#1} { \chemmacros_module_load:n {##1} } }
\cs_new_protected:Npn \chemmacros_module_load:n #1
{
\tl_set:Nx \l_tmpa_tl { \tl_trim_spaces:n {#1} }
\str_if_eq:VnTF \l_tmpa_tl {modules}
{ \msg_error:nn {chemmacros} {forbidden-module} }
{ \__chemmacros_module_load:V \l_tmpa_tl }
}
\cs_new_protected:Npn \__chemmacros_module_load:n #1
{
\chemmacros_module_if_loaded:nF {#1}
{
\chemmacros_module_if_exist:nTF {#1}
{
\__chemmacros_module_hook_use:nn {#1} {before}
\msg_log:nnn {chemmacros} {loading-module} {#1}
\msg_term:nnn {chemmacros} {loading-module} {#1}
\@onefilewithoptions
{\c__chemmacros_module_prefix_tl.#1}[][]
\c__chemmacros_module_extension_tl
\__chemmacros_module_hook_use:nn {#1} {after}
}
{ \msg_error:nnn {chemmacros} {module-missing} {#1} }
}
}
\cs_generate_variant:Nn \__chemmacros_module_load:n {V}
\prg_new_conditional:Npnn \chemmacros_module_if_loaded:n #1 {p,T,F,TF}
{
\tl_if_in:NnTF \g__chemmacros_modules_loaded_tl {#1}
{ \prg_return_true: }
{ \prg_return_false: }
}
\prg_new_conditional:Npnn \chemmacros_module_if_exist:n #1 {p,T,F,TF}
{
\file_if_exist:nTF
{\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
{ \prg_return_true: }
{ \prg_return_false: }
}
% --------------------------------------------------------------------------
% module hooks:
% #1: module
% #2: code
\cs_new_protected:Npn \chemmacros_module_after:nn #1#2
{
\chemmacros_module_if_loaded:nTF {#1}
{#2}
{ \__chemmacros_add_to_module_hook:nnn {#1} {after} {#2} }
}
% #1: module
% #2: code
\cs_new_protected:Npn \chemmacros_module_before:nn #1#2
{
\chemmacros_module_if_loaded:nTF {#1}
{ \msg_error:nnn {chemmacros} {before-module} {#1} }
{ \__chemmacros_add_to_module_hook:nnn {#1} {before} {#2} }
}
% #1: module
% #2: hook name
% #3: code
\cs_new_protected:Npn \__chemmacros_add_to_module_hook:nnn #1#2#3
{
\chemmacros_module_if_loaded:nF {#1}
{
\tl_if_exist:cF {g__chemmacros_module_hook_#1_#2_tl}
{ \tl_new:c {g__chemmacros_module_hook_#1_#2_tl} }
\tl_gput_right:cn {g__chemmacros_module_hook_#1_#2_tl} {#3}
}
}
% #1: module
% #2: hook name
\cs_new_protected:Npn \__chemmacros_module_hook_use:nn #1#2
{
\tl_if_exist:cT {g__chemmacros_module_hook_#1_#2_tl}
{
\tl_use:c {g__chemmacros_module_hook_#1_#2_tl}
\tl_gclear:c {g__chemmacros_module_hook_#1_#2_tl}
}
}
\cs_generate_variant:Nn \__chemmacros_module_hook_use:nn {V}
% --------------------------------------------------------------------------
\cs_new_protected:Npn \__chemmacros_module:nn #1#2
{
\str_if_in:NnT \g__chemmacros_module_stop_tl {{#1}} { \file_input_stop: }
\tl_gput_right:Nn \g__chemmacros_modules_loaded_tl {{#1}}
\str_if_eq:xxF
{\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
{\@currname.\@currext}
{
\msg_error:nnnxx {chemmacros} {wrong-module-name}
{#1}
{\@currname.\@currext}
}
\tl_if_blank:nTF {#2}
{
\ProvidesFile
{\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
}
{
\ProvidesFile
{\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
[#2]
}
}
% define a chemmacros style:
% standard modules are written in the expl3 programming environment, the
% starred version only uses a 2e programming environment, i.e., with @ as a
% letter
% #1: name
% #2: description
\NewDocumentCommand \ChemStyle {smo}
{
\IfNoValueTF {#3}
{ \__chemmacros_module:nn {#2} {#3} }
{ \__chemmacros_module:nn {#2} {} }
\bool_if:nF {#1} { \ExplSyntaxOn }
}
% command for loading styles:
\NewDocumentCommand \usechemstyle {m} { \chemmacros_modules_load:n {#1} }
% --------------------------------------------------------------------------
% define internal chemmacros modules:
\tl_new:N \g_chemmacros_module_tl
% #1: name
% #2: description
\cs_new_protected:Npn \ChemModule #1#2
{
\str_if_in:NnT \g__chemmacros_module_stop_tl {{#1}}
{ \__chemmacros_gobble_module:w }
\msg_log:nnn {chemmacros} {loading-module} {#1}
\msg_term:nnn {chemmacros} {loading-module} {#1}
\tl_gput_right:Nn \g__chemmacros_modules_loaded_tl {{#1}}
\tl_gset:Nn \g_chemmacros_module_tl {#1}
\__chemmacros_module_hook_use:nn {#1} {before}
}
\cs_new_protected:Npn \ChemModuleEnd
{ \__chemmacros_module_hook_use:Vn \g_chemmacros_module_tl {after} }
\cs_new_protected:Npn \__chemmacros_gobble_module:w #1 \ChemModuleEnd {}
\clist_map_inline:Nn \c_chemmacros_all_modules_clist
{
\clist_if_in:NnF \l_chemmacros_modules_clist {#1}
{ \chemmacros_stop_module:n {#1} }
}
% --------------------------------------------------------------------------
\ChemModule{base}{2022/01/10 basic chemmacros module}
% --------------------------------------------------------------------------
\msg_new:nnn {chemmacros} {patch-failed}
{
I~ failed~ to~ patch~ \token_to_str:N #1 .~ Please~ contact~ the~ package~
author.
}
% --------------------------------------------------------------------------
% define a macro set:
% \NewChem... \RenewChem... \DeclareChem... \ProvideChem...
% #1: macro names
% #2: arg spec
% #3: internal command call
\cs_new_protected:Npn \chemmacros_new_macroset:nnn #1#2#3
{
\exp_args:Nc \NewDocumentCommand
{
NewChem
\str_uppercase:f { \tl_head:n {#1} }
\tl_tail:n {#1}
}
{#2}
{
\cs_if_free:NTF ##1
{ #3 }
{ \msg_error:nnn {chemmacros} {new-#1} {##1} }
}
\exp_args:Nc \NewDocumentCommand
{
RenewChem
\str_uppercase:f { \tl_head:n {#1} }
\tl_tail:n {#1}
}
{#2}
{
\cs_if_free:NTF ##1
{ \msg_error:nnn {chemmacros} {renew-#1} {##1} }
{ #3 }
}
\exp_args:Nc \NewDocumentCommand
{
DeclareChem
\str_uppercase:f { \tl_head:n {#1} }
\tl_tail:n {#1}
}
{#2}
{#3}
\exp_args:Nc \NewDocumentCommand
{
ProvideChem
\str_uppercase:f { \tl_head:n {#1} }
\tl_tail:n {#1}
}
{#2}
{ \cs_if_free:NT ##1 { #3 } }
\msg_new:nnn {chemmacros} {new-#1}
{
You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N
\NewChem #1 ,~ but~ the~ command~ sequence~ \token_to_str:N ##1
\c_space_tl already~ exists.~ Please~ choose~ another~ name.
}
\msg_new:nnn {chemmacros} {renew-#1}
{
You've~ tried~ to~ renew~ the~ #1~ \token_to_str:N ##1 ,~ but~
it~ doesn't~ exist.
}
}
\cs_new_protected:Npn \chemmacros_new_environment_macroset:nnn #1#2#3
{
\exp_args:Nc \NewDocumentCommand {NewChem#1} {#2}
{
\bool_lazy_and:nnTF
{ \cs_if_free_p:c {##1} }
{ \cs_if_free_p:c {end##1} }
{#3}
{ \msg_error:nnn {chemmacros} {new-#1} {##1} }
}
\exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2}
{
\bool_lazy_or:nnTF
{ \cs_if_free_p:c {##1} }
{ \cs_if_free_p:c {end##1} }
{ \msg_error:nnn {chemmacros} {renew-#1} {##1} }
{#3}
}
\exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3}
\exp_args:Nc \NewDocumentCommand {ProvideChem#1} {#2}
{
\bool_lazy_and:nT
{ \cs_if_free_p:c {##1} }
{ \cs_if_free_p:c {end##1} }
{#3}
}
\msg_new:nnn {chemmacros} {new-#1}
{
You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N
\NewChem #1 ,~ but~ the~ command~ sequence~ \exp_not:c {##1}
\c_space_tl already~ exists.~ Please~ choose~ another~ name.
}
\msg_new:nnn {chemmacros} {renew-#1}
{ You've~ tried~ to~ renew~ the~ #1~ ##1,~ but~ it~ doesn't~ exist. }
}
\NewDocumentCommand \NewChemMacroset {smmm}
{
\IfBooleanTF {#1}
{ \chemmacros_new_environment_macroset:nnn {#2} {#3} {#4} }
{ \chemmacros_new_macroset:nnn {#2} {#3} {#4} }
}
% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_define_keys:nn #1#2
{ \keys_define:nn {chemmacros/#1} {#2} }
\cs_generate_variant:Nn \chemmacros_define_keys:nn {x}
\cs_new_protected:Npn \chemmacros_set_keys:nn #1#2
{ \keys_set:nn {chemmacros/#1} {#2} }
\cs_generate_variant:Nn \chemmacros_set_keys:nn {e,ne}
\cs_new_protected:Npn \chemmacros_set_keys_groups:nnn #1#2#3
{ \keys_set_groups:nnn {chemmacros/#1} {#2} {#3} }
\cs_new_protected:Npn \chemmacros_set_keys_filter:nnn #1#2#3
{ \keys_set_filter:nnn {chemmacros/#1} {#2} {#3} }
\cs_new_protected:Npn \chemmacros_define_global_keys:n #1
{ \keys_define:nn {chemmacros} {#1} }
\cs_new_protected:Npn \chemmacros_set_global_keys:n #1
{ \keys_set:nn {chemmacros} {#1} }
% --------------------------------------------------------------------------
% basic tools:
\cs_new:Npn \chemmacros_remove_backslash:N #1
{ \exp_after:wN \use_none:n \token_to_str:N #1 }
\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D
\cs_new_protected:Npn \chemmacros_nobreak: { \tex_penalty:D 10000 \scan_stop: }
\cs_new_protected:Npn \chemmacros_allow_break: { \tex_penalty:D \c_zero_int }
\cs_new_protected:Npn \chemmacros_skip_nobreak:N #1
{
\chemmacros_nobreak:
\skip_horizontal:N #1
\chemmacros_nobreak:
}
% this is used at least in the `isotope' module
\prg_new_conditional:Npnn \chemmacros_if_is_int:n #1 {p,T,F,TF}
{
\if_charcode:w ! \if_int_compare:w 9 < 1#1 ! \else: _ \fi:
\prg_return_true:
\else:
\prg_return_false:
\fi:
}
\prg_new_conditional:Npnn \chemmacros_if_loaded:nn #1#2 {p,T,F,TF}
{
\use:c {chemmacros_if_#1_loaded:nTF} {#2}
{ \prg_return_true: }
{ \prg_return_false: }
}
\prg_new_conditional:Npnn \chemmacros_if_package_loaded:n #1 {p,T,F,TF}
{
\cs_if_exist:cTF {ver@#1.sty}
{ \prg_return_true: }
{ \prg_return_false: }
}
\prg_new_conditional:Npnn \chemmacros_if_class_loaded:n #1 {p,T,F,TF}
{
\cs_if_exist:cTF {ver@#1.cls}
{ \prg_return_true: }
{ \prg_return_false: }
}
% this is still true \AtBeginDocument:
\prg_new_conditional:Npnn \chemmacros_if_preamble: {p,T,F,TF}
{
\cs_if_eq:NNTF \@onlypreamble \@notprerr
{ \prg_return_false: }
{ \prg_return_true: }
}
% this is still false \AtBeginDocument:
\prg_new_conditional:Npnn \chemmacros_if_document: {p,T,F,TF}
{
\bool_if:NTF \l__chemmacros_in_document_bool
{ \prg_return_true: }
{ \prg_return_false: }
}
% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_cs_if_free_new:Npn #1
{
\cs_if_exist:NF #1
{ \cs_new:Npn #1 }
}
\cs_generate_variant:Nn \chemmacros_cs_if_free_new:Npn {c}
\cs_new_protected:Npn \chemmacros_cs_if_free_new_protected:Npn #1
{
\cs_if_exist:NF #1
{ \cs_new_protected:Npn #1 }
}
\cs_generate_variant:Nn \chemmacros_cs_if_free_new_protected:Npn {c}
% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_patch_cmd:Nnn #1#2#3
{
\patchcmd #1 {#2} {#3}
{}
{ \msg_warning:nnn {chemmacros} {patch-failed} {#1} }
}
% --------------------------------------------------------------------------
% #1: counter
% #2: singular
% #3: plural
% #4: Singular
% #5: Plural
\cs_new_protected:Npn \chemmacros_add_cleveref_support:nnnnn #1#2#3#4#5
{
\hook_gput_code:nnn {package/cleveref/after} {chemmacros}
{
\cs_if_exist:cF {cref@#1@name}
{
\legacy_if:nTF {@cref@capitalise}
{ \crefname {#1} {#4} {#5} }
{ \crefname {#1} {#2} {#3} }
\Crefname {#1} {#4} {#5}
}
}
}
\cs_generate_variant:Nn \chemmacros_add_cleveref_support:nnnnn {nnnx,nnnxx,nnnnx}
% #1: counter
% #2: singular
% #3: Singular (optional)
% #4: plural
% #5: Plural (optional)
\NewDocumentCommand \ChemCleverefSupport {mmomo}
{
\IfNoValueTF {#3}
{
\IfNoValueTF {#5}
{
\chemmacros_add_cleveref_support:nnnnn
{#1}
{#2}
{#4}
{ \text_titlecase:n {#2} }
{ \text_titlecase:n {#4} }
}
{
\chemmacros_add_cleveref_support:nnnnn
{#1}
{#2}
{#4}
{ \text_titlecase:n {#2} }
{#5}
}
}
{
\IfNoValueTF {#5}
{
\chemmacros_add_cleveref_support:nnnnn
{#1}
{#2}
{#4}
{#3}
{ \text_titlecase:n {#4} }
}
{ \chemmacros_add_cleveref_support:nnnnn {#1} {#2} {#4} {#3} {#5} }
}
}
\@onlypreamble\ChemCleverefSupport
% #1: id
% #2: mid sentence
% #3: begin sentence
\cs_new_protected:Npn \chemmacros_add_fancyref_support:nnn #1#2#3
{
\hook_gput_code:nnn {package/fancyref/after} {chemmacros}
{
\chemmacros_cs_if_free_new:cpn {fancyref#1labelprefix} {#1}
\chemmacros_cs_if_free_new:cpn {fref#1name} {#2}
\chemmacros_cs_if_free_new:cpn {Fref#1name} {#3}
\exp_args:Nnx \frefformat {vario} { \exp_not:c {fancyref#1labelprefix} }
{ \use:c {fref#1name} \fancyrefdefaultspacing ##1##3 }
\exp_args:Nnx \Frefformat {vario} { \exp_not:c {fancyref#1labelprefix} }
{ \use:c {Fref#1name} \fancyrefdefaultspacing ##1##3 }
\exp_args:Nnx \frefformat {plain} { \exp_not:c {fancyref#1labelprefix} }
{ \use:c {fref#1name} \fancyrefdefaultspacing ##1 }
\exp_args:Nnx \Frefformat {plain} { \exp_not:c {fancyref#1labelprefix} }
{ \use:c {Fref#1name} \fancyrefdefaultspacing ##1 }
}
}
\cs_generate_variant:Nn \chemmacros_add_fancyref_support:nnn {nnx}
% #1: id
% #2: mid sentence
% #3: begin sentence (optional)
\NewDocumentCommand \ChemFancyrefSupport {mmo}
{
\IfNoValueTF {#3}
{ \chemmacros_add_fancyref_support:nnn {#1} {#2} { \text_titlecase:n {#3} } }
{ \chemmacros_add_fancyref_support:nnn {#1} {#2} {#3} }
}
\@onlypreamble\ChemFancyrefSupport
% --------------------------------------------------------------------------
% some checks at begin document:
\bool_new:N \l__chemmacros_in_document_bool
\bool_new:N \l__chemmacros_chemstyle_bool
\hook_gput_code:nnn {begindocument/before} {chemmacros}
{
\bool_set_true:N \l__chemmacros_in_document_bool
\chemmacros_if_package_loaded:nT {chemstyle}
{ \bool_set_true:N \l__chemmacros_chemstyle_bool }
}
% --------------------------------------------------------------------------
% detection and handling of bold face:
\RequirePackage{bm}
\prg_new_protected_conditional:Npnn \chemmacros_if_bold: {T,F,TF}
{
\seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
{ \prg_return_true: }
{ \prg_return_false: }
}
\seq_new:N \l__chemmacros_if_bf_seq
\seq_set_split:Nnn \l__chemmacros_if_bf_seq {,}
{
b , bc , bm , bx , bux ,
eb , ebc , ebx , mb ,
sb , sbc , sbx ,
ub , ubc , ubx
}
\cs_new_protected:Npn \chemmacros_bold:n #1
{
\chemmacros_if_bold:TF
{
\mode_if_math:TF
{ \bm {#1} }
{ \textbf {#1} }
}
{#1}
}
% --------------------------------------------------------------------------
\RequirePackage{amstext}
\cs_new_protected:Npn \chemmacros_text:n #1
{ \mode_if_math:TF { \text {#1} } {#1} }
\cs_generate_variant:Nn \chemmacros_text:n {V}
\cs_new_protected:Npn \chemmacros_math:n #1
{ \chemmacros_text:n { \c_math_toggle_token #1 \c_math_toggle_token } }
\cs_generate_variant:Nn \chemmacros_math:n {V}
% --------------------------------------------------------------------------
% a setup command:
\NewDocumentCommand \chemsetup {om}
{
\IfNoValueTF {#1}
{ \keys_set:nn {chemmacros} {#2} }
{ \keys_set:nn {chemmacros/#1} {#2} }
}
% --------------------------------------------------------------------------
% load package #1 and add its options to chemmacros
% this requires that package #1 defines its options with l3keys using its
% name as module
\cs_new_protected:Npn \chemmacros_integrate_package:nnn #1#2#3
{
\tl_if_blank:nTF {#3}
{
\tl_if_blank:nTF {#1}
{ \RequirePackage {#2} }
{ \RequirePackage [#1] {#2} }
}
{
\tl_if_blank:nTF {#1}
{ \RequirePackage {#2} [#3] }
{ \RequirePackage [#1] {#2} [#3] }
}
\chemmacros_define_global_keys:n
{
#2 .choice: ,
#2 / unknown .code:n =
\keys_set:no {#2} { \l_keys_key_tl = ##1 }
}
}
% --------------------------------------------------------------------------
\bool_new:N \l__chemmacros_hyperref_bool
\hook_gput_code:nnn {begindocument/end} {chemmacros}
{
\chemmacros_if_package_loaded:nT {hyperref}
{ \bool_set_true:N \l__chemmacros_hyperref_bool }
}
\ChemModuleEnd
\ChemModule{errorcheck}{2022/01/23 error checking for unloaded modules}
\msg_new:nnn {chemmacros} {undefined}
{
The~ #1~ `#2'~ is~ undefined.~ You~ need~ to~ load~ the~
`#3'~ module.
}
\cs_new_protected:Npn \chemmacros_requires_module:nNn #1#2#3
{
\chemmacros_module_if_loaded:nF {#3}
{
\cs_if_free:NT #2
{
\str_case:nn {#1}
{
{command} {
\cs_set:Npn #2
{
\msg_error:nnnxn {chemmacros} {undefined}
{#1}
{ \token_to_str:N #2 }
{#3}
}
\chemmacros_module_before:nn {#3} { \cs_undefine:N #2 }
}
{environment} {
\cs_set:Npn #2
{
\msg_error:nnnxn {chemmacros} {undefined}
{#1}
{ \tl_tail:e { \token_to_str:N #2 } }
{#3}
}
\chemmacros_module_before:nn {#3} { \cs_undefine:N #2 }
}
}
}
}
}
\cs_generate_variant:Nn \chemmacros_requires_module:nNn {nc}
\cs_new_protected:Npn \chemmacros_command_requires_module:Nn #1#2
{ \chemmacros_requires_module:nNn {command} #1 {#2} }
\cs_new_protected:Npn \chemmacros_environment_requires_module:nn #1#2
{ \chemmacros_requires_module:ncn {environment} {#1} {#2} }
% --------------------------------------------------------------------------
% add checking for the most common user commands and environments:
% isotopes module
\chemmacros_command_requires_module:Nn \isotope {isotopes}
% mechanisms module
\chemmacros_command_requires_module:Nn \mech {mechanisms}
% newman module
\chemmacros_command_requires_module:Nn \newman {newman}
% orbital module
\chemmacros_command_requires_module:Nn \orbital {orbital}
% polymers module
\chemmacros_command_requires_module:Nn \makepolymerdelims {polymers}
% reactions module
\chemmacros_environment_requires_module:nn {reaction} {reactions}
\chemmacros_environment_requires_module:nn {reaction*} {reactions}
\chemmacros_environment_requires_module:nn {reactions} {reactions}
\chemmacros_environment_requires_module:nn {reactions*} {reactions}
\chemmacros_command_requires_module:Nn \listofreactions {reactions}
\chemmacros_command_requires_module:Nn \AddRxnDesc {reactions}
% reactants module
\chemmacros_command_requires_module:Nn \DeclareChemReactant {reactants}
\chemmacros_command_requires_module:Nn \reactant {reactants}
\chemmacros_command_requires_module:Nn \reactants {reactants}
\chemmacros_command_requires_module:Nn \reactantl {reactants}
\chemmacros_command_requires_module:Nn \Reactant {reactants}
\chemmacros_command_requires_module:Nn \solvent {reactants}
\chemmacros_command_requires_module:Nn \solvents {reactants}
\chemmacros_command_requires_module:Nn \solventl {reactants}
\chemmacros_command_requires_module:Nn \Solvent {reactants}
\chemmacros_command_requires_module:Nn \reactantplain {reactants}
\chemmacros_command_requires_module:Nn \Reactantplain {reactants}
\chemmacros_command_requires_module:Nn \submainreactantplain {reactants}
\chemmacros_command_requires_module:Nn \Submainreactantplain {reactants}
\chemmacros_command_requires_module:Nn \solventplain {reactants}
\chemmacros_command_requires_module:Nn \Solventplain {reactants}
\chemmacros_command_requires_module:Nn \printreactants {reactants}
% redox module
\chemmacros_command_requires_module:Nn \ox {redox}
\chemmacros_command_requires_module:Nn \OX {redox}
\chemmacros_command_requires_module:Nn \redox {redox}
% scheme module
\chemmacros_environment_requires_module:nn {scheme} {scheme}
\chemmacros_command_requires_module:Nn \listschemename {scheme}
\chemmacros_command_requires_module:Nn \schemename {scheme}
\chemmacros_command_requires_module:Nn \listofschemes {scheme}
\hook_gput_code:nnn {package/chemscheme/before} {chemmacros}
{
\cs_undefine:N \scheme
\cs_undefine:N \endscheme
\cs_undefine:N \listschemename
\cs_undefine:N \schemename
\cs_undefine:N \listofschemes
}
% spectroscopy module
\chemmacros_command_requires_module:Nn \NMR {spectroscopy}
\chemmacros_environment_requires_module:nn {experimental} {spectroscopy}
% thermodynamics module
\chemmacros_command_requires_module:Nn \state {thermodynamics}
\chemmacros_command_requires_module:Nn \enthalpy {thermodynamics}
\chemmacros_command_requires_module:Nn \entropy {thermodynamics}
\chemmacros_command_requires_module:Nn \gibbs {thermodynamics}
% xfrac module
\chemmacros_command_requires_module:Nn \chemfrac {xfrac}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{lang}{2022/03/05 language settings for chemmacros}
\RequirePackage{translations}
\hook_gset_rule:nnnn {begindocument/before} {translations} {before} {chemmacros}
\msg_new:nnn {chemmacros} {language-not-defined}
{
You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~
`english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~
Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language.
}
\msg_new:nnn {chemmacros} {missing-translation}
{
The~ tranlation~ for~ key~ `#1'~ and~ language~ `#2'~ is~ missing~
\mgs_context_line:
}
\msg_new:nnn {chemmacros} {missing-translation-alt}
{
The~ tranlation~ for~ key~ `#2'~ and~ language~ `#1'~ is~ missing~
\mgs_context_line:
}
% --------------------------------------------------------------------------
% 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
\tl_const:Nn \c__chemmacros_keyword_prefix_tl {chem-keyword-}
\prop_new:N \g_chemmacros_translations_prop
% translate the key #1
\cs_new:Npn \chemmacros_translate:n #1
{
\bool_if:NTF \l__chemmacros_language_auto_bool
{ \GetTranslation { \c__chemmacros_keyword_prefix_tl #1 } }
{
\GetTranslationFor
{\l_chemmacros_language_tl}
{ \c__chemmacros_keyword_prefix_tl #1 }
}
}
\DeclareExpandableDocumentCommand \ChemTranslate {m}
{ \chemmacros_translate:n {#1} }
\chemmacros_define_global_keys:n
{
language .value_required:n = true ,
language .code:n =
\tl_if_eq:nnTF {#1} {auto}
{ \bool_set_true:N \l__chemmacros_language_auto_bool }
{
\bool_set_false:N \l__chemmacros_language_auto_bool
\tl_set:Nn \l__chemmacros_current_language_tl {#1}
} ,
language .initial:n = auto
}
\hook_gput_code:nnn {begindocument} {package/chemmacros}
{
\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
}
}
% --------------------------------------------------------------------------
% #1: key
% #2: lang
% #3: translation
\cs_new_protected:Npn \chemmacros_declare_translation:nnn #1#2#3
{
\declaretranslation
{#2}
{ \c__chemmacros_keyword_prefix_tl #1 }
{#3}
\prop_gput:Nnn \g_chemmacros_translations_prop {#1(#2)} {#3}
}
\cs_generate_variant:Nn \chemmacros_declare_translation:nnn {V}
% #1: key
% #2: csv list: { <lang1> = <translation1> , <lang2> = <translation2> }
\cs_new_protected:Npn \chemmacros_declare_translations:nn #1#2
{
\keyval_parse:nnn
{ \msg_warning:nnnn {chemmacros} {missing-translation} {#1} }
{ \chemmacros_declare_translation:nnn {#1} }
{#2}
}
% #1: lang
% #2: key
% #3: translation
\cs_new_protected:Npn \chemmacros_add_translation:nnn #1#2#3
{ \chemmacros_declare_translation:nnn {#2} {#1} {#3} }
% #1: language
% #2: csv list: { <key1> = <translation1> , <key2> = <translation2> }
\cs_new_protected:Npn \chemmacros_add_translations:nn #1#2
{
\keyval_parse:nnn
{ \msg_warning:nnnn {chemmacros} {missing-translation-alt} {#1} }
{ \chemmacros_add_translation:nnn {#1} }
{#2}
}
% #1: key
% #2: lang
% #3: translation
\NewDocumentCommand \DeclareChemTranslations {mm}
{ \chemmacros_declare_translations:nn {#1} {#2} }
\@onlypreamble \DeclareChemTranslations
% #1: key
% #2: csv list: { <lang1> = <translation1> , <lang2> = <translation2> }
\NewDocumentCommand \DeclareChemTranslation {mmm}
{ \chemmacros_declare_translation:nnn {#1} {#2} {#3} }
\@onlypreamble \DeclareChemTranslation
% #1: lang
% #2: csv list: { <key1> = <translation1> , <key2> = <translation2> }
\NewDocumentCommand \AddChemTranslations {mm}
{ \chemmacros_add_translations:nn {#1} {#2} }
\@onlypreamble \AddChemTranslations
% #1: lang
% #2: key
% #3: translation
\NewDocumentCommand \AddChemTranslation {mmm}
{ \chemmacros_add_translation:nnn {#1} {#2} {#3} }
\@onlypreamble \AddChemTranslation
% --------------------------------------------------------------------------
\cs_new:Npn \__chemmacros_parse_translate_list_entry:nnn #1#2#3 {}
\cs_new_protected:Npn \__chemmacros_parse_translate_list_entry:www #1(#2)\q_mark#3\q_stop
{ \__chemmacros_parse_translate_list_entry:nnn {#1} {#2} {#3} }
\cs_new_protected:Npn \chemmacros_for_all_translations_do:n #1
{
\cs_set:Npn \__chemmacros_parse_translate_list_entry:nnn ##1##2##3 {#1}
\prop_map_inline:Nn \g_chemmacros_translations_prop
{ \__chemmacros_parse_translate_list_entry:www ##1 \q_mark ##2 \q_stop }
}
\NewDocumentCommand \ForAllChemTranslationsDo {+m}
{ \chemmacros_for_all_translations_do:n {#1} }
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{greek}{2020/11/29 upright greek symbols}
\DeclareHookRule {begindocument/end} {chemmacros} {after} {chemgreek}
\RequirePackage{chemgreek}
\msg_new:nnn {chemmacros} {no-greek}
{
You~ haven't~ loaded~ any~ package~ for~ upright~ Greek~ letters~ or~ no~
unique~ choice~ was~ possible.~ Either~ load~ one~ of~ packages~
specified~ in~ the~ manual~ or~ select~ a~ chemgreek~ mapping~ manually.
}
\msg_new:nnn {chemmacros} {greek-undefined}
{
The~ chemgreek~ mapping~ `#1'~ you~ chose~ \msg_line_context: \c_space_tl
is~ not~ defined.~ Please~ choose~ another~ one.
}
% chemgreek selects a mapping if an unambiguous choice is possible, otherwise
% selects `default'. Warn the user in this case:
\hook_gput_code:nnn {begindocument/end} {chemmacros}
{
\bool_lazy_or:nnT
{ \chemgreek_if_mapping_active_p:n {default} }
{ \chemgreek_if_mapping_active_p:n {var-default} }
{ \msg_warning:nn {chemmacros} {no-greek} }
}
% an option for manual selection:
\chemmacros_define_global_keys:n
{ greek .code:n = \chemmacros_choose_chemgreek_mapping:n {#1} }
\cs_new_protected:Npn \chemmacros_choose_chemgreek_mapping:n #1
{
\chemgreek_if_mapping_exists:nTF {#1}
{
\chemgreek_load_mapping_package:n {#1}
\chemgreek_activate_mapping:n {#1}
}
{ \msg_warning:nnn {chemmacros} {greek-undefined} {#1} }
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{formula}{2022/01/29 integration of chemical formulas}
\RequirePackage{amstext}
\msg_new:nnn {chemmacros} {unknown-formula-method}
{
You~ chose~ the~ formula~ method~ `#1'~ which~ is~ not~ available.~
I'm~ falling~ back~ to~ `chemformula'~ now.
}
\msg_new:nnn {chemmacros} {default-formula-method}
{
You~ haven't~ chosen~ a~ formula~ method~ so~ I'm~ assuming~ the~ default~
method~ `chemformula'.
}
\msg_new:nnn {chemmacros} {formula-method}
{ Using~ the~ formula~ method~ `#1'. }
\msg_new:nnn {chemmacros} {formula-conflict}
{
You~ have~ loaded~ both~ `chemformula'~ and~ `mhchem'~ as~ formula~
package~ but~ haven't~ chosen~ which~ formula~ method~ to~ use! \\
I~ will~ use~ `chemformula'. \\
You~ should~ decide~ for~ only~ one~ of~ the~ packages~ for~ having~ a~
consistent~ layout.
}
% --------------------------------------------------------------------------
% generic functions for usage in other packages; those are to be set in each
% method setup:
\cs_new_protected:Npn \chemmacros_reaction:n #1 {#1}
\cs_new_protected:Npn \chemmacros_formula:n #1 {#1}
\cs_generate_variant:Nn \chemmacros_formula:n { x,V,e }
\chemmacros_deprecate_function:NN \chemmacros_chemformula:n \chemmacros_formula:n
\cs_new_protected:Npn \chemmacros@formula #1 { \chemmacros_formula:n {#1} }
\cs_new_protected:Npn \chemmacros@reaction #1 { \chemmacros_reaction:n {#1} }
% --------------------------------------------------------------------------
% setup, check and define each method:
\bool_new:N \l__chemmacros_formula_method_set_bool
\tl_new:N \g_chemmacros_formula_method_tl
\tl_gset:Nn \g_chemmacros_formula_method_tl {chemformula}
\prop_new:N \l__chemmacros_formula_methods_prop
% #1: package/method name
% #2: preparations
\cs_new_protected:Npn \chemmacros_add_formula_method:nn #1#2
{ \prop_put:Nnn \l__chemmacros_formula_methods_prop {#1} {#2} }
\cs_new_protected:Npn \chemmacros_setup_formula_method:n #1
{
\prop_item:Nn \l__chemmacros_formula_methods_prop {#1}
\tl_gset:Nn \g_chemmacros_formula_method_tl {#1}
}
\prg_new_conditional:Npnn \chemmacros_if_formula_method:n #1 {p,T,F,TF}
{
\prop_if_in:NnTF \l__chemmacros_formula_methods_prop {#1}
{ \prg_return_true: }
{ \prg_return_false: }
}
\cs_new_protected:Npn \chemmacros_check_formula_method:
{
\bool_if:NF \l__chemmacros_formula_method_set_bool
{
\bool_set_false:N \l__chemmacros_tmpa_bool
\clist_map_inline:nn {chemformula,mhchem}
{
\chemmacros_if_package_loaded:nT {##1}
{
\bool_if:NTF \l__chemmacros_tmpa_bool
{
\msg_warning:nn {chemmacros} {formula-conflict}
\chemmacros_set_formula_method:n {chemformula}
}
{ \chemmacros_set_formula_method:n {##1} }
\bool_set_true:N \l__chemmacros_tmpa_bool
}
}
\bool_if:NF \l__chemmacros_tmpa_bool
{
\msg_info:nn {chemmacros} {default-formula-method}
\chemmacros_set_formula_method:n {chemformula}
}
}
}
\cs_new_protected:Npn \chemmacros_set_formula_method:n #1
{
\chemmacros_if_formula_method:nTF {#1}
{ \chemmacros_setup_formula_method:n {#1} }
{
\msg_warning:nnn {chemmacros} {unknown-formula-method} {#1}
\chemmacros_setup_formula_method:n {chemformula}
}
\bool_set_true:N \l__chemmacros_formula_method_set_bool
}
\cs_generate_variant:Nn \chemmacros_set_formula_method:n {V}
% --------------------------------------------------------------------------
% add formula methods:
\chemmacros_add_formula_method:nn {chemformula}
{
\chemmacros_integrate_package:nnn {} {chemformula} {2022/01/23}
\cs_set_protected:Npn \chemmacros_formula:n #1
{ \chemformula_chcpd:nn {} {#1} }
\cs_set_protected:Npn \chemmacros_reaction:n #1
{ \chemformula_ch:nn {} {#1} }
}
\chemmacros_add_formula_method:nn {mhchem}
{
\chemmacros_integrate_package:nnn {version=4} {mhchem} {}
\cs_set_protected:Npn \chemmacros_formula:n #1 { \ce {#1} }
\cs_set_protected:Npn \chemmacros_reaction:n #1 { \ce {#1} }
\chemmacros_module_after:nn {charges}
{
\cs_set_protected:Npn \chemmacros_elpair:n #1 { \ce{#1} : }
\cs_set_protected:Npn \chemmacros_plus: { + }
\cs_set_protected:Npn \chemmacros_minus: { - }
\cs_set_protected:Npn \chemmacros_formal_plus: { \ensuremath{\oplus} }
\cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
\cs_set_protected:Npn \fplus { \ensuremath{\oplus} }
\cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
}
}
\chemmacros_add_formula_method:nn {chemist}
{
\RequirePackage {chemist}
\cs_set_protected:Npn \chemmacros_formula:n #1
{ \chemmacros_text:n { \ChemForm {#1} } }
\cs_set_protected:Npn \chemmacros_reaction:n #1
{ \chemmacros_text:n { \ChemForm {#1} } }
\chemmacros_module_after:nn {charges}
{
\cs_set_protected:Npn \chemmacros_elpair:n #1
{ \chemmacros_text:n { \ChemForm {#1} : } }
\cs_set_protected:Npn \chemmacros_plus: { + }
\cs_set_protected:Npn \chemmacros_minus: { - }
\cs_set_protected:Npn \chemmacros_formal_plus: { \ensuremath{\oplus} }
\cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
\cs_set_protected:Npn \fplus { \ensuremath{\oplus} }
\cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
}
}
\chemmacros_add_formula_method:nn {chemfig}
{
\RequirePackage {chemfig}
\cs_set_protected:Npn \chemmacros_formula:n #1 { \printatom {#1} }
\cs_set_protected:Npn \chemmacros_reaction:n #1
{ \schemestart #1 \schemestop }
\chemmacros_module_after:nn {charges}
{
\cs_set_protected:Npn \chemmacros_elpair:n #1
{ \Charge { 0=\: } {#1} }
\cs_set_protected:Npn \chemmacros_plus: { + }
\cs_set_protected:Npn \chemmacros_minus: { - }
\cs_set_protected:Npn \chemmacros_formal_plus: { \ensuremath{\oplus} }
\cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
\cs_set_protected:Npn \fplus { \ensuremath{\oplus} }
\cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
}
}
% --------------------------------------------------------------------------
\chemmacros_define_global_keys:n
{ formula .code:n = \chemmacros_set_formula_method:n {#1} }
\hook_gput_code:nnn {begindocument/before} {chemmacros}
{ \chemmacros_check_formula_method: }
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{charges}{2022/01/29 charges}
% --------------------------------------------------------------------------
% circled charge signs: they are defined in the `chemformula' package:
% use directly:
\cs_new_protected:Npn \fplus { { \chemformula_fplus: } }
\cs_new_protected:Npn \fminus { { \chemformula_fminus: } }
% change output depending on circled-option
\bool_new:N \l__chemmacros_circled_bool
\bool_set_true:N \l__chemmacros_circled_bool
\bool_new:N \l__chemmacros_circled_formal_bool
\bool_set_true:N \l__chemmacros_circled_formal_bool
\bool_new:N \l__chemmacros_circled_chem_bool
\bool_set_true:N \l__chemmacros_circled_chem_bool
\chemmacros_define_keys:nn {charges}
{
circletype .choice: ,
circletype / math .code:n =
{
\bool_set_false:N \l__chemmacros_circled_chem_bool
\chemmacros_if_package_loaded:nT {chemformula}
{ \bool_set_false:N \l_chemformula_formal_chem_bool }
} ,
circletype / chem .code:n =
{
\bool_set_true:N \l__chemmacros_circled_chem_bool
\chemmacros_if_package_loaded:nT {chemformula}
{ \bool_set_true:N \l_chemformula_formal_chem_bool }
} ,
circletype .value_required:n = true ,
circled .choice: ,
circled / none .code:n =
{
\bool_set_false:N \l__chemmacros_circled_bool
\bool_set_false:N \l__chemmacros_circled_formal_bool
\chemmacros_if_package_loaded:nT {chemformula}
{ \bool_set_false:N \l_chemformula_formal_charges_bool }
} ,
circled / formal .code:n =
{
\bool_set_true:N \l__chemmacros_circled_bool
\bool_set_true:N \l__chemmacros_circled_formal_bool
\chemmacros_if_package_loaded:nT {chemformula}
{ \bool_set_false:N \l_chemformula_formal_charges_bool }
} ,
circled / all .code:n =
{
\bool_set_true:N \l__chemmacros_circled_bool
\bool_set_false:N \l__chemmacros_circled_formal_bool
\chemmacros_if_package_loaded:nT {chemformula}
{ \bool_set_true:N \l_chemformula_formal_charges_bool }
} ,
circled .default:n = all
}
\cs_new_protected:Npn \chemmacros_plus: { \chemformula_plus: }
\cs_new_protected:Npn \chemmacros_minus: { \chemformula_minus: }
\cs_new_protected:Npn \chemmacros_formal_plus: { \chemformula_formal_plus: }
\cs_new_protected:Npn \chemmacros_formal_minus: { \chemformula_formal_minus: }
\cs_new_protected:Npn \chemmacros_charge:n #1
{ \chemmacros_formula:n { {}^{#1} } }
\cs_new_protected:Npn \chemmacros_new_charge_command:Nn #1#2
{
\DeclareDocumentCommand #1 {o}
{
\IfNoValueTF {##1}
{ \chemmacros_charge:n {#2} }
{ \chemmacros_charge:n {##1#2} }
}
}
\tl_new:N \l__chemmacros_partial_charge_format_tl
\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny }
\cs_new_protected:Npn \chemmacros_new_partial_charge_command:Nn #1#2
{
\cs_new_protected:Npn #1
{
\mbox {
\l__chemmacros_partial_charge_format_tl
\c_math_toggle_token \delta #2 \c_math_toggle_token
}
}
}
\NewChemMacroset {Charge} {mm}
{ \chemmacros_new_charge_command:Nn #1 {#2} }
\NewChemMacroset {PartialCharge} {mm}
{ \chemmacros_new_partial_charge_command:Nn #1 {#2} }
\cs_new_protected:Npn \scrm
{ \ensuremath { \scriptstyle \chemmacros_minus: } }
\cs_new_protected:Npn \scrp
{ \ensuremath { \scriptstyle \chemmacros_plus: } }
\cs_new_protected:Npn \fscrm
{ \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
\cs_new_protected:Npn \fscrp
{ \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
\cs_new_protected:Npn \fsscrm
{ \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
\cs_new_protected:Npn \fsscrp
{ \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }
\chemmacros_define_keys:nn {charges}
{
partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl
}
% --------------------------------------------------------------------------
\NewChemCharge \mch { \chemmacros_minus: }
\NewChemCharge \pch { \chemmacros_plus: }
\NewChemCharge \fmch { \chemmacros_formal_minus: }
\NewChemCharge \fpch { \chemmacros_formal_plus: }
% partial charges:
\NewChemPartialCharge \delm { \chemmacros_minus: }
\NewChemPartialCharge \delp { \chemmacros_plus: }
\NewChemPartialCharge \fdelm { \chemmacros_formal_minus: }
\NewChemPartialCharge \fdelp { \chemmacros_formal_plus: }
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{acid-base}{2022/01/29 acid/base}
% --------------------------------------------------------------------------
% equilibrium constants:
\tl_new:N \l__chemmacros_equilibrium_constant_tl
\tl_set:Nn \l__chemmacros_equilibrium_constant_tl {K}
\prop_new:N \l__chemmacros_eq_constants_prop
\prg_new_conditional:Npnn \chemmacros_if_eq_constant:Nn #1#2 {T,F,TF}
{
\cs_if_exist:NTF #1
{
\tl_if_eq:xnTF
{ \prop_item:Nn \l__chemmacros_eq_constants_prop {#1} }
{#2}
{ \prg_return_true: }
{ \prg_return_false: }
}
{ \prg_return_false: }
}
% #1: cs
% #2: translation id and option name
% #3: default translation
\cs_new_protected:Npn \chemmacros_define_eq_constant:Nnn #1#2#3
{
\chemmacros_if_eq_constant:NnF {#1} {#2}
{
\cs_new_protected:Npn #1 {}
\prop_put:Nnn \l__chemmacros_eq_constants_prop {#1} {#2}
\tl_new:c {l__chemmacros_#2_tl}
\chemmacros_define_keys:nn {acid-base}
{ #2 .tl_set:c = l__chemmacros_#2_tl }
}
\tl_set:cn
{l__chemmacros_#2_tl}
{ \chemmacros_translate:n {#2} }
\chemmacros_declare_translation:nnn {#2} {fallback} {#3}
\cs_set_protected:Npn #1
{
\ensuremath
{
\chemmacros_bold:n
{
\l__chemmacros_equilibrium_constant_tl
\c_math_subscript_token
{ \tl_use:c {l__chemmacros_#2_tl} }
}
}
}
}
\NewChemMacroset {EqConstant} {mmm}
{ \chemmacros_define_eq_constant:Nnn #1 {#2} {#3} }
\NewChemEqConstant \Ka {K-acid} { \mathrm{a} }
\NewChemEqConstant \Kb {K-base} { \mathrm{b} }
\NewChemEqConstant \Kw {K-water} { \mathrm{w} }
\chemmacros_define_keys:nn {acid-base}
{ eq-constant .tl_set:N = \l__chemmacros_equilibrium_constant_tl }
\chemmacros_define_keys:nn {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 ,
p-style .initial:n = upright
}
\cs_new_protected:Npn \chemmacros_p:n #1
{
\group_begin:
\chemmacros_text:n
{
\chemmacros_p_style:n {p}
\ensuremath {#1}
}
\group_end:
}
\NewDocumentCommand \p {m} { \chemmacros_p:n {#1} }
\NewDocumentCommand \pH {} { \chemmacros_p:n { \chemmacros_formula:n {H} } }
\NewDocumentCommand \pOH {} { \chemmacros_p:n { \chemmacros_formula:n {OH} } }
\NewDocumentCommand \pKa {o}
{
\chemmacros_p:n
{
\Ka \IfNoValueF {#1}
{ {} \c_math_subscript_token { \chemmacros_bold:n {#1} } }
}
}
\NewDocumentCommand \pKb {o}
{
\chemmacros_p:n
{
\Kb \IfNoValueF {#1}
{ {} \c_math_subscript_token { \chemmacros_bold:n {#1} } }
}
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{symbols}{2020/11/29 symbols}
\RequirePackage{amstext}
% ---------------------------------------------------------------------------
% transition state symbol
\cs_new_protected:Npn \__chemmacros_transition_state:
{
\text
{
\skip_horizontal:n { .1ex }
\hbox_overlap_right:n
{ \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
\hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
\rule [ .85ex ] { 1.3ex } { .05ex }
\skip_horizontal:n { .1ex }
}
}
\cs_new_protected:Npn \chemmacros_transition_state:
{
\ensuremath
{
\mathchoice
{ \displaystyle }
{ \textstyle }
{ \scriptstyle }
{ \scriptscriptstyle }
\__chemmacros_transition_state:
}
}
% \DeclareDocumentCommand?
\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state:
% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
% the `chemstyle' provides it with \providecommand so it doesn't matter which
% package defines it first
\ProvideDocumentCommand \standardstate {}
{ { \ensuremath { \chemmacros_standardstate: } } }
\cs_new_protected:Npn \chemmacros_standardstate:
{ \mathpalette \__chemmacros_standardstate: \circ }
\cs_new_protected:Npn \__chemmacros_standardstate: #1#2
{
\ooalign
{
\tex_hfil:D
\c_math_toggle_token #1- \c_math_toggle_token
\tex_hfil:D
\tex_cr:D
\tex_hfil:D
\c_math_toggle_token #1#2 \c_math_toggle_token
\tex_hfil:D
\tex_cr:D
}
}
\cs_new_protected:Npn \changestate { \ensuremath { \mathop{} \! \chemDelta } }
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{particles}{2022/01/29 particles}
% --------------------------------------------------------------------------
% particles
\cs_new_protected:Nn \chemmacros_define_particle:Nn
{
\tl_set_rescan:Nnn \l__chemmacros_tmpa_tl { \ExplSyntaxOff } {#2}
\use:x
{
\cs_set_protected:Npn \exp_not:N #1
{ \chemmacros_formula:n { \exp_not:V \l__chemmacros_tmpa_tl } }
}
}
\NewChemMacroset {Particle} {mm}
{ \chemmacros_define_particle:Nn #1 {#2} }
% --------------------------------------------------------------------------
% nucleophiles
\cs_new_protected:Npn \chemmacros_elpair:n #1
{
\bool_if:NTF \l__chemmacros_elpair_dots_bool
{ \chlewis { 0: } {#1} }
{ \chlewis { 0| } {#1} }
}
\bool_new:N \l__chemmacros_nucleophile_elpair_bool
\bool_new:N \l__chemmacros_elpair_dots_bool
\dim_new:N \l__chemmacros_nucleophile_dim
\dim_set:Nn \l__chemmacros_nucleophile_dim { .1em }
\chemmacros_define_keys:nn {particles}
{ space .dim_set:N = \l__chemmacros_nucleophile_dim }
\chemmacros_define_keys:nn {particles}
{
elpair .choice: ,
elpair / false .code:n =
{ \bool_set_false:N \l__chemmacros_nucleophile_elpair_bool } ,
elpair / dots .code:n =
{
\bool_set_true:N \l__chemmacros_nucleophile_elpair_bool
\bool_set_true:N \l__chemmacros_elpair_dots_bool
} ,
elpair / dash .code:n =
{
\bool_set_true:N \l__chemmacros_nucleophile_elpair_bool
\bool_set_false:N \l__chemmacros_elpair_dots_bool
} ,
elpair .default:n = dots
}
\cs_new_protected:Npn \chemmacros_declare_nucleophile:Nn #1#2
{
\cs_set_protected:cpn {__chemmacros_ \chemmacros_remove_backslash:N #1:}
{
\bool_if:NTF \l__chemmacros_nucleophile_elpair_bool
{
\chemmacros_elpair:n { #2 }
\skip_horizontal:N \l__chemmacros_nucleophile_dim
\chemmacros_formula:n { {}^{-} }
}
{ \chemmacros_formula:n { #2^{-} } }
}
\DeclareDocumentCommand #1 {o}
{
\group_begin:
\IfNoValueF {##1}
{ \chemmacros_set_keys:nn {particles} {##1} }
\use:c {__chemmacros_ \chemmacros_remove_backslash:N #1:}
\group_end:
}
}
\NewChemMacroset {Nucleophile} {mm}
{ \chemmacros_declare_nucleophile:Nn #1 {#2} }
% --------------------------------------------------------------------------
% particles:
\NewChemParticle \el { e^- }
\NewChemParticle \prt { p^+ }
\NewChemParticle \ntr { n^0 }
% ions, molecules
% proton, hydroxide, hydronium/oxonium, water:
\NewChemParticle \Hpl { H^+ }
\NewChemParticle \Hyd { OH^- }
\NewChemParticle \Oxo { H_3O^+ }
\NewChemParticle \water { H_2O }
% electrophile:
\NewChemParticle \El { E^+ }
% nucleophiles:
\NewChemNucleophile \Nuc {Nu}
\NewChemNucleophile \ba {ba}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{phases}{2022/03/03 phase descriptors}
\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 }
\chemmacros_define_keys:nn {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
}
\NewChemMacroset {Phase} {mm}
{ \chemmacros_define_phase:Nn #1 {#2} }
\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
{
\tl_set:Nx \l__chemmacros_tmpa_tl { phase-\chemmacros_remove_backslash:N #1 }
\chemmacros_declare_translation:Vnn
\l__chemmacros_tmpa_tl
{fallback}
{#2}
\__chemmacros_define_phase:Nx #1
{ \exp_not:N \chemmacros_translate:n { \exp_not:V \l__chemmacros_tmpa_tl } }
}
\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
{
\cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
\DeclareDocumentCommand #1 {o}
{ \chemmacros_phase:n { #2 \IfNoValueF {##1} {,~##1} } }
}
\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }
\cs_new_protected:Npn \chemmacros_phase:n #1
{
\mode_leave_vertical:
\bool_if:NTF \l__chemmacros_phases_sub_bool
{ \ensuremath { \c_math_subscript_token { \chemmacros_text:n { (#1) } } } }
{
\skip_horizontal:N \l__chemmacros_phases_space_dim
\chemmacros_text:n { (#1) }
}
}
% --------------------------------------------------------------------------
\NewDocumentCommand \phase {m} { \chemmacros_phase:n {#1} }
\NewChemPhase \sld {s}
\NewChemPhase \lqd {l}
\NewChemPhase \gas {g}
\NewChemPhase \aq {aq}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{nomenclature}{2022/01/29 chemical names}
\bool_new:N \l__chemmacros_iupac_restricted_bool
\bool_new:N \l__chemmacros_iupac_strict_bool
\msg_new:nnn {chemmacros} {new-iupac}
{
You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~
\token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~
\token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~
or~ use~ \token_to_str:N \RenewChemIUPAC .
}
\msg_new:nnn {chemmacros} {renew-iupac}
{
You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~
it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
instead.
}
\msg_new:nnn {chemmacros} {let-iupac}
{
You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1
\c_space_tl to~ the~ iupac~ command~ \token_to_str:N #2 ,~ but~ the~
latter~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
instead~ or~declare~ \token_to_str:N #2 \c_space_tl first.
}
\msg_new:nnn {chemmacros} {new-iupac-shorthand}
{
You've~ tried~ to~ define~ a~ iupac~ shorthand~ with~ \token_to_str:N
\NewChemIUPACShorthand ,~ but~ the~ shorthand~ \token_to_str:N #1
\c_space_tl already~ exists.~ Please~ choose~ another~ token.
}
\msg_new:nnn {chemmacros} {renew-iupac-shorthand}
{
You've~ tried~ to~ renew~ the~ iupac~ shorthand~ \token_to_str:N #1 ,~
but~ this~ shorthand~ doesn't~ exist,~ yet.
}
\msg_new:nnn {chemmacros} {show-iupac}
{ \\ >~ \token_to_str:N #1=iupac~macro: \\ -> #2 }
\msg_new:nnn {chemmacros} {no-iupac-command}
{ \\ >~ \token_to_str:N #1=not~ defined~ as~ iupac~ macro }
% --------------------------------------------------------------------------
\prop_new:N \l__chemmacros_iupac_prop
\cs_new_protected:Npn \__chemmacros_iupac_name:NN #1#2
{ \str_set:Nx #2 { \chemmacros_remove_backslash:N #1 } }
\cs_new_protected:Npn \__chemmacros_define_iupac:Nn #1#2
{
\__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
\prop_put:NVn \l__chemmacros_iupac_prop
\l__chemmacros_tmpa_str
{#2}
\chemmacros_make_iupac:
}
\cs_generate_variant:Nn \__chemmacros_define_iupac:Nn {NV}
\cs_new_protected:Npn \__chemmacros_let_iupac:NN #1#2
{
\__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
\__chemmacros_iupac_name:NN #2 \l__chemmacros_tmpb_str
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \prop_item:NV \l__chemmacros_iupac_prop \l__chemmacros_tmpb_str }
\__chemmacros_define_iupac:NV #1 \l__chemmacros_tmpa_tl
}
\cs_new_protected:Npn \chemmacros_show_iupac:N #1
{
\group_begin:
\__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
\tl_set:Nx \l__chemmacros_tmpa_tl
{ \prop_item:NV \l__chemmacros_iupac_prop \l__chemmacros_tmpa_str }
\tl_if_empty:NTF \l__chemmacros_tmpa_tl
{ \msg_show:nnn {chemmacros} {no-iupac-command} {#1} }
{ \msg_show:nnnV {chemmacros} {show-iupac} {#1} \l__chemmacros_tmpa_tl }
\group_end:
}
\prg_new_protected_conditional:Npnn \chemmacros_if_iupac:N #1 {T,F,TF}
{
\__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
\prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_str
{ \prg_return_true: }
{ \prg_return_false: }
}
\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2
{
\chemmacros_if_iupac:NTF #1
{ \msg_error:nnn {chemmacros} {new-iupac} {#1} }
{ \__chemmacros_define_iupac:Nn #1 {#2} }
}
\cs_new_protected:Npn \chemmacros_provide_iupac:Nn #1#2
{
\chemmacros_if_iupac:NF #1
{ \__chemmacros_define_iupac:Nn #1 {#2} }
}
\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2
{ \__chemmacros_define_iupac:Nn #1 {#2} }
\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2
{
\chemmacros_if_iupac:NTF #1
{ \__chemmacros_define_iupac:Nn #1 {#2} }
{ \msg_error:nnn {chemmacros} {renew-iupac} {#1} }
}
\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2
{
\chemmacros_if_iupac:NTF #2
{ \__chemmacros_let_iupac:NN #1#2 }
{ \msg_error:nnnn {chemmacros} {let-iupac} {#1} {#2} }
}
\cs_new_protected:Npn \chemmacros_make_iupac:
{
\chemmacros_if_document:T
{
\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} }
}
}
}
}
}
}
\hook_gput_code:nnn {begindocument/end} {chemmacros}
{ \chemmacros_make_iupac: }
\NewDocumentCommand \DeclareChemIUPAC {mm}
{ \chemmacros_define_iupac:Nn #1 {#2} }
\NewDocumentCommand \NewChemIUPAC {mm}
{ \chemmacros_new_iupac:Nn #1 {#2} }
\NewDocumentCommand \RenewChemIUPAC {mm}
{ \chemmacros_renew_iupac:Nn #1 {#2} }
\NewDocumentCommand \ProvideChemIUPAC {mm}
{ \chemmacros_provide_iupac:Nn #1 {#2} }
\NewDocumentCommand \LetChemIUPAC {mm}
{ \chemmacros_let_iupac:NN #1 #2 }
% --------------------------------------------------------------------------
% 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}
\tl_new:N \l__chemmacros_cip_inner_tl
\tl_new:N \l__chemmacros_cip_outer_tl
\tl_new:N \l__chemmacros_cip_number_tl
\cs_new_protected:Npn \__chemmacros_cip:n #1
{
\tl_set:Nn \l__chemmacros_tmpa_tl {#1}
\int_step_inline:nnnn {0} {1} {9}
{
\tl_replace_all:Nnn \l__chemmacros_tmpa_tl
{##1}
{ { \l__chemmacros_cip_number_tl ##1} }
}
{ \l__chemmacros_cip_inner_tl \l__chemmacros_tmpa_tl }
}
\cs_new_protected:Npn \chemmacros_cip:n #1
{
\int_zero:N \l__chemmacros_tmpa_int
\group_begin:
\l__chemmacros_cip_outer_tl (
\clist_map_inline:nn
{#1}
{
\int_incr:N \l__chemmacros_tmpa_int
\__chemmacros_cip:n {##1}
\int_compare:nT
{ \l__chemmacros_tmpa_int < \clist_count:n {#1} }
{ , }
}
)
\group_end:
\tex_kern:D \l__chemmacros_cip_kern_dim
}
\DeclareChemIUPAC \cip { \chemmacros_cip:n }
% remember: TikZ needs : to be other
\cs_new_protected:Npn \chemmacros_sconf:n #1
{
\group_begin:
\chemmacros_tikz:nn
{ baseline,text~ height=1.5ex,text~ depth=.25ex }
{
\chemmacros_tikz_node:n {anchor=base} (chemmacros@@Sconf) {#1} ;
\chemmacros_tikz_draw:n {->,thick,rotate=90}
($(chemmacros@@Sconf.center)+(20\c_chemmacros_other_colon_tl.8em)$)
arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em);
}
\group_end:
}
\cs_new_protected:Npn \chemmacros_rconf:n #1
{
\group_begin:
\tikz[baseline,text~ height=1.5ex,text~ depth=.25ex]
{
\chemmacros_tikz_node:n {anchor=base} (chemmacros@@Rconf) {#1} ;
\chemmacros_tikz_draw:n {<-,thick,rotate=90}
($(chemmacros@@Rconf.center)+(20\c_chemmacros_other_colon_tl.8em)$)
arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em) ;
}
\group_end:
}
\NewDocumentCommand \Sconf { O{S} } { \chemmacros_sconf:n {#1} }
\NewDocumentCommand \Rconf { O{R} } { \chemmacros_rconf:n {#1} }
% coordination chemistry
\bool_new:N \l__chemmacros_bridge_super_bool
% #1: boolean - if true hyphen is turned on
% #2: boolean - if true superscript will be used
% #3: symbol
% #4: sub-/superscript
\cs_new_protected:Npn \chemmacros_coordination_symbol:nnnn #1#2#3#4
{
\chemmacros_formula:n {#3}
\tl_if_blank:nF {#4}
{
\bool_if:nTF {#2}
{ \chemmacros_formula:n { {}^{#4} } }
{ \chemmacros_formula:n { {}_{#4} } }
}
\bool_if:nT
{#1}
{ \chemmacros_break_point_hyphen: }
}
\cs_new_protected:Npn \chemmacros_hapto:n #1
{
\chemmacros_coordination_symbol:nnnn
{ \l__chemmacros_coord_use_hyphen_bool }
{ \c_true_bool }
{ \chemeta }
{#1}
}
\cs_new_protected:Npn \chemmacros_dento:n #1
{
\chemmacros_coordination_symbol:nnnn
{ \l__chemmacros_coord_use_hyphen_bool }
{ \c_true_bool }
{ \chemkappa }
{#1}
}
\cs_new_protected:Npn \chemmacros_bridge:n #1
{
\chemmacros_coordination_symbol:nnnn
{ \l__chemmacros_coord_use_hyphen_bool }
{ \l__chemmacros_bridge_super_bool }
{ \chemmu }
{#1}
}
% \iupac (basically the same as bpchem's \IUPAC)
% - allows multiple breaking points as compound names can get really long and
% especially in multicolumn documents can span more than two lines
% - add a (very) little space before the hyphen and a little negative space
% after it
% - add a little space at breaking points if not broken
% - enables all naming commands regardless if they're definied otherwise or not
\cs_new_protected:Npn \chemmacros_allow_hyphens:
{
\chemmacros_nobreak:
\skip_horizontal:N \c_zero_skip
}
% #1: pre break
% #2: post break
% #3: no break
\cs_new_protected:Npn \__chemmacros_peek_if_dash:TF #1#2
{
\peek_charcode:NTF -
{#1}
{#2}
}
\cs_new_protected:Npn \__chemmacros_peek_if_paren:TF #1#2
{ % (
\peek_charcode:NTF )
{#1}
{ % [
\peek_charcode:NTF ]
{#1}
{#2}
}
}
\cs_new_protected:Npn \__chemmacros_break_point_insert:nnn #1#2#3
{
\mode_if_math:TF
{#3}
{
\peek_meaning:NTF \group_end:
{#3}
{
\__chemmacros_peek_if_dash:TF
{#3}
{
\__chemmacros_peek_if_paren:TF
{#3}
{
\chemmacros_nobreak:
\tex_discretionary:D {#1} {#2} {#3}
\chemmacros_allow_hyphens:
}
}
}
}
}
\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 }
\skip_new:N \l__chemmacros_iupac_break_skip
\skip_set:Nn \l__chemmacros_iupac_break_skip { .03em plus .07em }
\cs_new_protected:Npn \chemmacros_break_point_hyphen:
{
\__chemmacros_break_point_insert:nnn
{ \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim - }
{ }
{
\tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
-
\tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
}
}
\cs_new_protected:Npn \chemmacros_break_point:
{
\__chemmacros_break_point_insert:nnn
{-}
{ }
{
\mode_if_math:TF
{ | }
{ \tex_kern:D \l__chemmacros_iupac_break_dim }
}
}
\cs_new_protected:Npn \chemmacros_break_point_opening_paren:
{ \__chemmacros_break_point_insert:nnn { - } { ( } { ( } }
\cs_new_protected:Npn \chemmacros_break_point_closing_paren:
{ \__chemmacros_break_point_insert:nnn { )- } { } { ) } }
\cs_new_protected:Npn \chemmacros_break_point_opening_bracket:
{ \__chemmacros_break_point_insert:nnn { - } { [ } { [ } }
\cs_new_protected:Npn \chemmacros_break_point_closing_bracket:
{ \__chemmacros_break_point_insert:nnn { ]- } { } { ] } }
\cs_new_protected:Npn \chemmacros_superscript:n #1
{ \mode_if_math:TF { \sp {#1} } { \textsuperscript {#1} } }
\bool_new:N \l__chemmacros_inside_iupac_bool
\seq_new:N \l__chemmacros_iupac_shorthands_seq
\prop_new:N \l__chemmacros_iupac_shorthands_prop
% #1: token
% #2: definition
\cs_new_protected:Npn \chemmacros_define_iupac_shorthand:NN #1#2
{
\seq_if_in:NnF \l__chemmacros_iupac_shorthands_seq {#1}
{ \seq_put_right:Nn \l__chemmacros_iupac_shorthands_seq {#1} }
\prop_put:Nnn \l__chemmacros_iupac_shorthands_prop {#1}
{ \char_set_active_eq:NN #1#2 }
}
\cs_new_protected:Npn \chemmacros_remove_shorthand:N #1
{
\chemmacros_define_iupac_shorthand:NN #1 \c_empty_tl
\seq_remove_all:Nn \l__chemmacros_iupac_shorthands_seq {#1}
\prop_remove:Nn \l__chemmacros_iupac_shorthands_prop {#1}
}
\prg_new_conditional:Npnn \chemmacros_if_iupac_shorthand:N #1 {p,T,F,TF}
{
\seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1}
{ \prg_return_true: }
{ \prg_return_false: }
}
\cs_new_protected:Npn \chemmacros_for_all_iupac_shorthands_do:n #1
{ \seq_map_inline:Nn \l__chemmacros_iupac_shorthands_seq {#1} }
\cs_new_protected:Npn \chemmacros_activate_iupac_shorthand:N #1
{ \chemmacros_if_iupac_shorthand:NT #1 { \char_set_catcode_active:N #1 } }
\cs_new_protected:Npn \chemmacros_activate_iupac_shorthands:n #1
{ \tl_map_inline:nn {#1} { \chemmacros_activate_iupac_shorthand:N ##1 } }
\cs_new_protected:Npn \chemmacros_activate_all_iupac_shorthands:
{
\chemmacros_for_all_iupac_shorthands_do:n
{ \chemmacros_activate_iupac_shorthand:N ##1 }
}
\cs_new_protected:Npn \chemmacros_make_shorthands:
{
\chemmacros_if_document:T
{
\chemmacros_for_all_iupac_shorthands_do:n
{ \prop_item:Nn \l__chemmacros_iupac_shorthands_prop {##1} }
}
}
\NewDocumentCommand \ChemMakeIupacShorthands {}
{ \chemmacros_make_shorthands: }
\NewDocumentCommand \DeclareChemIUPACShorthand {mm}
{ \chemmacros_define_iupac_shorthand:NN #1#2 }
\NewDocumentCommand \NewChemIUPACShorthand {mm}
{
\chemmacros_if_iupac_shorthand:NTF #1
{ \msg_error:nnn {chemmacros} {new-iupac-shorthand} {#1} }
{ \chemmacros_define_iupac_shorthand:NN #1#2 }
}
\NewDocumentCommand \ProvideChemIUPACShorthand {mm}
{
\chemmacros_if_iupac_shorthand:NTF #1
{ \chemmacros_define_iupac_shorthand:NN #1#2 }
}
\NewDocumentCommand \RenewChemIUPACShorthand {mm}
{
\chemmacros_if_iupac_shorthand:NTF #1
{ \chemmacros_define_iupac_shorthand:NN #1#2 }
{ \msg_error:nnn {chemmacros} {renew-iupac-shorthand} {#1} }
}
\NewDocumentCommand \RemoveChemIUPACShorthand {m}
{ \chemmacros_remove_shorthand:N #1 }
% --------------------------------------------------------------------------
\tl_new:N \l__chemmacros_iupac_format_tl
\cs_new_protected:Npn \chemmacros_iupac:nn #1#2
{
\group_begin:
\bool_set_true:N \l__chemmacros_inside_iupac_bool
\bool_set_true:N \l__chemmacros_in_document_bool
\chemmacros_set_keys:nn {nomenclature} {#1}
\chemmacros_make_iupac:
\chemmacros_make_shorthands:
\tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
{ \chemmacros_activate_all_iupac_shorthands: }
{#2}
\l__chemmacros_iupac_format_tl { \l__chemmacros_tmpa_tl }
\group_end:
}
\cs_new_protected:Npn \chemmacros_iupac:n #1 { \chemmacros_iupac:nn {} {#1} }
\cs_generate_variant:Nn \chemmacros_iupac:n {e}
\NewDocumentCommand \iupac {O{}m} { \chemmacros_iupac:nn {#1} {#2} }
% --------------------------------------------------------------------------
\NewChemIUPACShorthand ^ \chemmacros_superscript:n
\NewChemIUPACShorthand | \chemmacros_break_point:
\NewChemIUPACShorthand - \chemmacros_break_point_hyphen:
\NewChemIUPACShorthand ( \chemmacros_break_point_opening_paren:
\NewChemIUPACShorthand ) \chemmacros_break_point_closing_paren:
\NewChemIUPACShorthand [ \chemmacros_break_point_opening_bracket:
\NewChemIUPACShorthand ] \chemmacros_break_point_closing_bracket:
\NewChemIUPAC \chemprime { \ensuremath {{}^{\prime}} }
\NewChemIUPACShorthand ' \chemprime
\NewChemIUPAC \nonbreakinghyphen { \mbox{-} \nobreak \hspace{0pt} }
\NewChemIUPACShorthand = \nonbreakinghyphen
% R(ectus)/S(inister):
\NewChemIUPAC \rectus { \cip {R} }
\NewChemIUPAC \sinister { \cip {S} }
\LetChemIUPAC \R \rectus
\LetChemIUPAC \S \sinister
% E(ntgegen)/Z(usammen)
\NewChemIUPAC \entgegen { \cip {E} }
\NewChemIUPAC \zusammen { \cip {Z} }
\LetChemIUPAC \E \entgegen
\LetChemIUPAC \Z \zusammen
% cis/trans
\NewChemIUPAC \cis { \textit {cis} }
\NewChemIUPAC \trans { \textit {trans} }
% fac/mer
\NewChemIUPAC \fac { \textit {fac} }
\NewChemIUPAC \mer { \textit {mer} }
% n
\NewChemIUPAC \normal { \textit {n} }
% tert
\NewChemIUPAC \tert { \textit {tert} }
% Italian descriptors - I forgot what they mean
\NewChemIUPAC \sin { \textit {sin} }
\NewChemIUPAC \ter { \textit {ter} }
% Fischer
\NewChemIUPAC \dexter { \textsc {d} }
\NewChemIUPAC \laevus { \textsc {l} }
\LetChemIUPAC \D \dexter
\LetChemIUPAC \L \laevus
% ortho/meta/para
\NewChemIUPAC \ortho { \textit {o} }
\NewChemIUPAC \meta { \textit {m} }
\NewChemIUPAC \para { \textit {p} }
% syn/anti
\NewChemIUPAC \syn { \textit {syn} }
\NewChemIUPAC \anti { \textit {anti} }
% coordination chemistry:
\NewChemIUPAC \hapto { \chemmacros_hapto:n }
\NewChemIUPAC \dento { \chemmacros_dento:n }
\NewChemIUPAC \bridge { \chemmacros_bridge:n }
% attachments to heteroatoms / added hydrogen
\NewChemIUPAC \hydrogen { \textit {H} }
\NewChemIUPAC \oxygen { \textit {O} }
\NewChemIUPAC \nitrogen { \textit {N} }
\NewChemIUPAC \sulfur { \textit {S} }
\NewChemIUPAC \phosphorus { \textit {P} }
% atoms:
\LetChemIUPAC \H \hydrogen
\LetChemIUPAC \O \oxygen
\LetChemIUPAC \N \nitrogen
\LetChemIUPAC \Sf \sulfur
\LetChemIUPAC \P \phosphorus
% greek letters
\NewChemIUPAC \a { \chemalpha }
\NewChemIUPAC \b { \chembeta }
\NewChemIUPAC \g { \chemgamma }
\NewChemIUPAC \d { \chemdelta }
\NewChemIUPAC \k { \chemkappa }
\NewChemIUPAC \m { \chemmu }
\NewChemIUPAC \n { \chemeta }
\NewChemIUPAC \w { \chemomega }
% --------------------------------------------------------------------------
% latin phrases
\tl_new:N \l__chemmacros_latin_format_tl
\NewChemMacroset {Latin} {mm}
{ \chemmacros_define_latin:Nn #1 {#2} }
\cs_new_protected:Npn \chemmacros_write_latin:n #1
{
\group_begin:
\l__chemmacros_latin_format_tl {#1}
\group_end:
}
\cs_new_protected:Npn \chemmacros_latin:n #1
{ \chemmacros_write_latin:n {#1} }
\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
{ \DeclareDocumentCommand #1 {O{}} { \latin [##1] {#2} } }
\NewDocumentCommand \latin {O{}m}
{
\group_begin:
\chemmacros_set_keys:nn {nomenclature} {#1}
\chemmacros_latin:n {#2}
\group_end:
}
\cs_undefine:N \invacuo
\NewChemLatin \invacuo {in~vacuo}
\NewChemLatin \abinitio {ab~initio}
\NewChemLatin \insitu {in~situ}
% --------------------------------------------------------------------------
\chemmacros_define_keys:nn {nomenclature}
{
iupac .choice: ,
iupac / restricted .code:n =
\bool_set_true:N \l__chemmacros_iupac_restricted_bool
\bool_set_false:N \l__chemmacros_iupac_strict_bool ,
iupac / auto .code:n =
\bool_set_false:N \l__chemmacros_iupac_restricted_bool
\bool_set_false:N \l__chemmacros_iupac_strict_bool ,
iupac / strict .code:n =
\bool_set_false:N \l__chemmacros_iupac_restricted_bool
\bool_set_true:N \l__chemmacros_iupac_strict_bool ,
iupac .initial:n = auto ,
iupac-format .tl_set:N = \l__chemmacros_iupac_format_tl ,
cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim ,
cip-inner-format .tl_set:N = \l__chemmacros_cip_inner_tl ,
cip-inner-format .initial:n = \itshape ,
cip-outer-format .tl_set:N = \l__chemmacros_cip_outer_tl ,
cip-outer-format .initial:n = \upshape ,
cip-number-format .tl_set:N = \l__chemmacros_cip_number_tl ,
cip-number-format .initial:n = \upshape ,
bridge-number .choice: ,
bridge-number / sub .code:n =
\bool_set_false:N \l__chemmacros_bridge_super_bool ,
bridge-number / super .code:n =
\bool_set_true:N \l__chemmacros_bridge_super_bool ,
coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool ,
coord-use-hyphen .initial:n = true ,
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 .skip_set:N = \l__chemmacros_iupac_break_skip ,
latin-format .tl_set:N = \l__chemmacros_latin_format_tl ,
latin-format .initial:n = \emph ,
format .code:n = \chemmacros_deprecate_option:n {latin-format}
}
% --------------------------------------------------------------------------
% hyperref support
% ?? unsure about adding IUPAC commands
\hook_gput_code:nnn {package/hyperref/after} {chemmacros}
{
\pdfstringdefDisableCommands
{
% \cs_set:Npn \- { - } % maybe not a good idea...
% \cs_set:Npn \| { }
% \cs_set:Npn \pH { pH }
% \cs_set:Npn \pOH { pOH }
\cs_set:Npn \iupac #1 {#1}
\cs_set:Npn \cip #1 {(#1)}
\cs_set:Npn \cis {cis}
\cs_set:Npn \trans {trans}
\cs_set:Npn \tert {tert}
\cs_set:Npn \ortho {o}
\cs_set:Npn \meta {m}
\cs_set:Npn \para {p}
\cs_set:Npn \syn {syn}
\cs_set:Npn \anti {anti}
\cs_set:Npn \R {(R)}
\cs_set:Npn \S {(S)}
\cs_set:Npn \E {(E)}
\cs_set:Npn \Z {(Z)}
\cs_set:Npn \D {D}
\cs_set:Npn \L {L}
\cs_set:Npn \H {H}
\cs_set:Npn \O {O}
\cs_set:Npn \N {N}
\cs_set:Npn \Sf {S}
\cs_set:Npn \P {P}
\cs_set:Npn \dexter {D}
\cs_set:Npn \laevus {L}
\cs_set:Npn \rectus {(R)}
\cs_set:Npn \sinister {(S)}
\cs_set:Npn \entgegen {(E)}
\cs_set:Npn \zusammen {(Z)}
\cs_set:Npn \hydrogen {H}
\cs_set:Npn \oxygen {O}
\cs_set:Npn \nitrogen {N}
\cs_set:Npn \sulfur {S}
\cs_set:Npn \phosphorus {P}
\cs_set:Npn \chemprime {'}
}
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{tikz}{2020/11/29 ease usage of TikZ in chemmacros}
\ExplSyntaxOff
\RequirePackage{tikz}
\usetikzlibrary{calc,decorations.pathmorphing}
\ExplSyntaxOn
\tl_const:Nx \c_chemmacros_other_colon_tl { \token_to_str:N : }
% --------------------------------------------------------------------------
% TikZ drawings - helper macros
\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2
{ \tikzpicture[{#1}] #2 \endtikzpicture }
\cs_new_protected:Npn \chemmacros_tikz:nn #1#2 { \tikz[{#1}] {#2} }
\cs_new_protected:Npn \chemmacros_tikz_draw:n #1 { \draw[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_node:n #1 { \node[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_shade:n #1 { \shade[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1 { \shadedraw[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 { node[{#1}] }
\cs_generate_variant:Nn \chemmacros_tikz_picture:nn {xn}
\cs_generate_variant:Nn \chemmacros_tikz_draw:n {x}
\cs_generate_variant:Nn \chemmacros_tikz_node:n {x}
\cs_generate_variant:Nn \chemmacros_tikz_shade:n {x}
\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n {x}
\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n {x}
% --------------------------------------------------------------------------
% arrow tips for electron movement
\dim_new:N \l__chemmacros_el_length_dim
% full tip for pairs
\pgfarrowsdeclare {el} {el}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
\pgfarrowsrightextend { .5\pgflinewidth }
}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfsetdash {} {0pt}
\pgfsetroundjoin
\pgfsetroundcap
\pgfpathmoveto { \pgfpoint {0pt} {0pt} }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ .3\l__chemmacros_el_length_dim }
}
\pgfpathlineto
{ \pgfpoint { -.5\l__chemmacros_el_length_dim } {0pt} }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ -.3\l__chemmacros_el_length_dim }
}
\pgfpathlineto { \pgfpoint {0pt} {0pt} }
\pgfusepathqfillstroke
}
% half tip on the left
\pgfarrowsdeclare {left~ el} {left~ el}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
\pgfarrowsrightextend { .5\pgflinewidth }
}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfsetdash {} {0pt}
\pgfsetroundjoin
\pgfsetroundcap
\pgfpathmoveto { \pgfpoint {0pt} {0pt} }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ .3\l__chemmacros_el_length_dim }
}
\pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } {0pt} }
\pgfpathlineto { \pgfpoint {0pt} {0pt} }
\pgfusepathqfillstroke
}
% half tip in the right
\pgfarrowsdeclare {right~ el} {right~ el}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
\pgfarrowsrightextend { .5\pgflinewidth }
}
{
\dim_set:Nn \l__chemmacros_el_length_dim
{ 2.5pt + 2.5\pgflinewidth }
\pgfsetdash {} {0pt}
\pgfsetroundjoin
\pgfsetroundcap
\pgfpathmoveto { \pgfpoint {0pt} {0pt} }
\pgfpathlineto
{
\pgfpoint
{ -\l__chemmacros_el_length_dim }
{ -.3\l__chemmacros_el_length_dim }
}
\pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } {0pt} }
\pgfpathlineto { \pgfpoint {0pt} {0pt} }
\pgfusepathqfillstroke
}
% --------------------------------------------------------------------------
% http://tex.stackexchange.com/a/25689/
\pgfdeclaredecoration{wave}{initial}{
\state{initial}[
width = +0pt ,
next~ state = sine,
persistent~ precomputation = {
\pgfmathsetmacro\matchinglength{
\pgfdecoratedinputsegmentlength /
int(\pgfdecoratedinputsegmentlength/\pgfdecorationsegmentlength)
}
\setlength{\pgfdecorationsegmentlength}{\matchinglength pt}
}
]{}
\state{sine}[width=\pgfdecorationsegmentlength]{
\pgfpathsine{
\pgfpoint
{0.25\pgfdecorationsegmentlength}
{0.5\pgfdecorationsegmentamplitude}
}
\pgfpathcosine{
\pgfpoint
{0.25\pgfdecorationsegmentlength}
{-0.5\pgfdecorationsegmentamplitude}
}
\pgfpathsine{
\pgfpoint
{0.25\pgfdecorationsegmentlength}
{-0.5\pgfdecorationsegmentamplitude}
}
\pgfpathcosine{
\pgfpoint
{0.25\pgfdecorationsegmentlength}
{0.5\pgfdecorationsegmentamplitude}
}
}
\state{final}{}
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{isotopes}{2022/01/29 a macro to easily print element isotopes}
\RequirePackage{elements}
\msg_new:nnn {chemmacros} {no-isotope}
{ The~ isotope~ #2~ is~ not~ defined~ for~ element~ #1. }
% --------------------------------------------------------------------------
\tl_new:N \l__chemmacros_isotope_tl
\tl_new:N \l__chemmacros_isotope_list_tl
\seq_new:N \l__chemmacros_isotope_seq
\seq_new:N \l__chemmacros_check_isotopes_seq
% #1: atomic number|element symbol|element name
% #2: tokenlist variable
\cs_new_protected:Npn \chemmacros_get_atom_number:nN #1#2
{
\chemmacros_if_is_int:nTF {#1}
{ \tl_set:Nn #2 {#1} }
{
\cs_if_exist:cTF { @elements@atom@number@ \str_lowercase:n {#1} }
{ \tl_set:Nx #2 { \use:c { @elements@atom@number@ \str_lowercase:n {#1} } } }
{ \tl_set:Nx #2 { \use:c { @elements@atom@name@num@ \str_lowercase:n {#1} } } }
}
}
\cs_generate_variant:Nn \chemmacros_get_atom_number:nN {V}
% #1: atomic number|element symbol|element name
% #2: tl to store the result in
\cs_new_protected:Npn \chemmacros_get_isotope_list:nN #1#2
{
\chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl
\tl_set:Nx #2
{
\use:c
{
@elements@atom@isotopes@
\int_to_roman:n {\l__chemmacros_isotope_tl}
}
}
}
% #1: atomic number|element symbol|element name
% #2: tokenlist variable
\cs_new_protected:Npn \chemmacros_get_element_symbol:nN #1#2
{
\chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl
\tl_set:Nx #2
{
\use:c
{
@elements@atom@symbol@num@
\int_to_roman:n {\l__chemmacros_isotope_tl}
}
}
}
% #1: atomic number|element symbol|element name
% #2: isotope number
\prg_new_protected_conditional:Npnn \chemmacros_check_isotope:nn #1#2 {T,F,TF}
{
\chemmacros_get_isotopes:nN {#1} \l__chemmacros_check_isotopes_seq
\seq_if_in:NnTF \l__chemmacros_check_isotopes_seq {#2}
{ \prg_return_true: }
{ \prg_return_false: }
}
\cs_generate_variant:Nn \chemmacros_check_isotope:nnF {V}
% #1: atomic number|element symbol|element name
% #2: tl to store the result in
\cs_new_protected:Npn \chemmacros_get_main_isotope:nN #1#2
{
\chemmacros_get_isotope_list:nN {#1} \l__chemmacros_isotope_list_tl
\seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_isotope_list_tl
\seq_map_inline:Nn \l__chemmacros_isotope_seq
{
\chemmacros_read_isotope:nNN {##1}
\l__chemmacros_tmpa_bool
#2
\bool_if:NT \l__chemmacros_tmpa_bool
{ \seq_map_break: }
}
}
\cs_generate_variant:Nn \chemmacros_get_main_isotope:nN {V}
% #1: atomic number|element symbol|element name
% #2: seq to store the results in
\cs_new_protected:Npn \chemmacros_get_isotopes:nN #1#2
{
\seq_clear:N #2
\chemmacros_get_isotope_list:nN {#1} \l__chemmacros_tmpa_tl
\seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_tmpa_tl
\seq_map_inline:Nn \l__chemmacros_isotope_seq
{
\chemmacros_read_isotope:nNN {##1}
\l__chemmacros_tmpa_bool
\l__chemmacros_tmpa_tl
\seq_put_right:NV #2 \l__chemmacros_tmpa_tl
}
}
% #1: boolean variable
% #2: tokenlist variable
% #3: isotope list entry
\cs_new_protected:Npn \chemmacros_read_isotope:nNN #1#2#3
{ \__chemmacros_read_isotope:NNw #2#3 !#1!! \q_stop }
% \__chemmacros_read_isotope:NNw N N !!1!! \q_stop
% \__chemmacros_read_isotope:NNw N N !1!! \q_stop
\cs_new_protected:Npn \__chemmacros_read_isotope:NNw #1#2#3!#4!#5!#6 \q_stop
{
\tl_if_blank:nTF {#5}
{
\tl_set:Nn #2 {#4}
\bool_set_false:N #1
}
{
\tl_set:Nn #2 {#5}
\bool_set_true:N #1
}
}
% --------------------------------------------------------------------------
% #1: boolean: hide atomic number?
% #2: nucleons, element symbol
\cs_new_protected:Npn \chemmacros_isotope:nn #1#2
{ \__chemmacros_isotope:nww {#1} #2,, \q_stop }
\cs_new_protected:Npn \__chemmacros_isotope:nww #1#2,#3,#4 \q_stop
{
\tl_if_blank:nTF {#3}
{
\chemmacros_get_element_symbol:nN {#2} \l__chemmacros_tmpa_tl
\chemmacros_get_main_isotope:nN {#2} \l__chemmacros_tmpb_tl
\chemmacros_get_atom_number:nN {#2} \l__chemmacros_tmpc_tl
\bool_if:nTF {#1}
{
\chemmacros_isotope_write:VnV
\l__chemmacros_tmpb_tl
{ }
\l__chemmacros_tmpa_tl
}
{
\chemmacros_isotope_write:VVV
\l__chemmacros_tmpb_tl
\l__chemmacros_tmpc_tl
\l__chemmacros_tmpa_tl
}
}
{
\chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
\chemmacros_get_atom_number:nN {#3} \l__chemmacros_tmpb_tl
\chemmacros_check_isotope:VnF
\l__chemmacros_tmpa_tl
{#2}
{
\chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
\msg_warning:nnVn {chemmacros} {no-isotope}
\l__chemmacros_tmpa_tl
{#2}
}
\chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
\bool_if:nTF {#1}
{ \chemmacros_isotope_write:nnV {#2} { } \l__chemmacros_tmpa_tl }
{
\chemmacros_isotope_write:nVV {#2}
\l__chemmacros_tmpb_tl
\l__chemmacros_tmpa_tl
}
}
}
\bool_new:N \l__chemmacros_isotope_super_bool
\tl_new:N \l__chemmacros_isotope_side_connect_tl
\chemmacros_define_keys:nn {isotopes}
{
format .choice: ,
format / super .code:n =
\bool_set_true:N \l__chemmacros_isotope_super_bool ,
format / side .code:n =
\bool_set_false:N \l__chemmacros_isotope_super_bool ,
format .initial:n = super ,
side-connect .tl_set:N = \l__chemmacros_isotope_side_connect_tl ,
side-connect .initial:n = -
}
% #1: nucleons
% #2: atomic number
% #3: element symbol
\cs_new_protected:Npn \chemmacros_isotope_write:nnn #1#2#3
{
\bool_if:NTF \l__chemmacros_isotope_super_bool
{ \chemmacros_formula:n { ^{#1}_{#2}#3 } }
{
\chemmacros_formula:n {#3}
\tl_use:N \l__chemmacros_isotope_side_connect_tl
#1
}
}
\cs_generate_variant:Nn \chemmacros_isotope_write:nnn {VnV,VVV,nnV,nVV}
\NewDocumentCommand \isotope {sm}
{ \chemmacros_isotope:nn {#1} {#2} }
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{mechanisms}{2020/11/29 reaction mechanisms}
\RequirePackage{amstext}
% --------------------------------------------------------------------------
% reaction mechanisms
% \mech[<type>]
% <type> - substitutions: {}, 1, 2, se, 1e, 2e, ar
% - eliminations: e, e1, e2, cb
\tl_new:N \l__chemmacros_mechanisms_type_tl
\tl_new:N \l__chemmacros_mechanisms_mol_tl
\tl_new:N \l__chemmacros_mechanisms_ar_tl
\cs_new_protected:Npn \__chemmacros_set_mechanisms:nnn #1#2#3
{
\tl_set:Nn \l__chemmacros_mechanisms_type_tl {#1}
\tl_set:Nn \l__chemmacros_mechanisms_mol_tl {#2}
\tl_set:Nn \l__chemmacros_mechanisms_ar_tl {#3}
}
\chemmacros_define_keys:nn {mechanisms}
{
type .choice: ,
type / .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {N} }
\c_math_toggle_token
}
{ }
} ,
type / 1 .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {N} }
\c_math_toggle_token
1
}
{ }
} ,
type / 2 .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {N} }
\c_math_toggle_token
2
}
{ }
} ,
type / se .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
}
{ }
} ,
type / 1e .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
1
}
{ }
} ,
type / 2e .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
2
}
{ }
} ,
type / ar .code:n =
{
\__chemmacros_set_mechanisms:nnn {S}
{
\c_math_toggle_token
\c_math_subscript_token { \text {E} }
\c_math_toggle_token
}
{ Ar - }
} ,
type / e .code:n =
{ \__chemmacros_set_mechanisms:nnn {E} { } { } } ,
type / e1 .code:n =
{ \__chemmacros_set_mechanisms:nnn {E} {1} { } } ,
type / e2 .code:n =
{ \__chemmacros_set_mechanisms:nnn {E} {2} { } } ,
type / cb .code:n =
{
\__chemmacros_set_mechanisms:nnn {E}
{
1
\c_math_toggle_token
\c_math_subscript_token { \text {cb} }
\c_math_toggle_token
}
{ }
} ,
type .default:n =
}
\cs_new_protected:Npn \chemmacros_mechanisms:n #1
{
\tl_if_blank:nTF {#1}
{ \chemmacros_set_keys:nn {mechanisms} { type } }
{ \chemmacros_set_keys:nn {mechanisms} { type = #1 } }
\mbox
{
\tl_use:N \l__chemmacros_mechanisms_ar_tl
\tl_use:N \l__chemmacros_mechanisms_type_tl
\tl_use:N \l__chemmacros_mechanisms_mol_tl
}
}
\NewDocumentCommand \mech {o}
{
\IfNoValueTF {#1}
{ \chemmacros_mechanisms:n { } }
{ \chemmacros_mechanisms:n {#1} }
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{newman}{2020/11/29 newman projections}
% 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
\chemmacros_define_keys:nn {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 {od()m}
{
\group_begin:
\IfNoValueF {#1} { \chemmacros_set_keys:nn {newman} {#1} }
\IfNoValueTF {#2}
{ \chemmacros_newman:nn { } {#3} }
{ \chemmacros_newman:nn {#2} {#3} }
\group_end:
}
% #1: angle
% #2: csv list of atoms
\cs_new_protected:Npn \chemmacros_newman:nn #1#2
{ \__chemmacros_newman_feed_atoms:nw {#1}#2 ,,,,,, \q_stop }
\cs_new_protected:Npn \__chemmacros_newman_feed_atoms:nw #1#2,#3,#4,#5,#6,#7,#8 \q_stop
{ \chemmacros_newman_atoms:nnnnnnn {#1} {#2} {#3} {#4} {#5} {#6} {#7} }
% place atoms:
% #1: angle
% #2 - #7: atoms
\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7
{
\tl_if_blank:nTF {#1}
{
\fp_set_eq:NN
\l__chemmacros_newman_rel_angle_fp
\l__chemmacros_newman_abs_angle_fp
}
{ \fp_set:Nn \l__chemmacros_newman_rel_angle_fp {#1} }
\chemmacros_tikz_picture:xn
{
scale = \fp_to_decimal:N \l__chemmacros_newman_scale_fp ,
chemmacros_newman_atom_front / .style =
{
inner~sep = 0pt ,
outer~sep = 0pt ,
\exp_not:V \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
{ \exp_not:V \l__chemmacros_newman_tikz_back_tl }
{ \exp_not:V \l__chemmacros_newman_tikz_front_tl }
}
}
{
\chemmacros_tikz_draw:x
{ \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
(0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ;
\chemmacros_newman_back_node:nn {30} {#6}
\chemmacros_newman_back_node:nn {150} {#7}
\chemmacros_newman_back_node:nn {270} {#5}
\chemmacros_newman_front_node:nn {90} {#2}
\chemmacros_newman_front_node:nn {210} {#3}
\chemmacros_newman_front_node:nn {330} {#4}
}
}
% provide cartesian coordiantes from polar coordinates
% #1: fp variable for x
% #2: fp variable for y
% #3: angle
% #4: radius
\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4
{
\fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x
\fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y
}
% place back nodes
\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2
{
\group_begin:
\fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 }
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ \l__chemmacros_newman_rel_angle_fp }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_draw:x
{ \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
(
15 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
15 * \fp_to_dim:N \l__chemmacros_newman_y_fp
)
--
(
30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
) ;
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ \l__chemmacros_newman_rel_angle_fp }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_node:x
{
chemmacros_newman_atom_back,
anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp
}
at
(
31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
)
{ #2 } ;
\group_end:
}
\cs_generate_variant:Nn \chemmacros_newman_back_node:nn {nf}
% place front nodes:
\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2
{
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ #1 }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_draw:x
{ \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
(0pt,0pt) -- ++
(
30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
) ;
\chemmacros_polar_to_cartesian:NNnn
\l__chemmacros_newman_x_fp
\l__chemmacros_newman_y_fp
{ #1 }
{ \l__chemmacros_newman_scale_fp }
\chemmacros_tikz_node:x
{ chemmacros_newman_atom_front, anchor = -180 + #1 }
at
(
31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
)
{ #2 } ;
}
\cs_generate_variant:Nn \chemmacros_newman_front_node:nn {nf}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{orbital}{2020/11/29 drawing orbital shapes}
% \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
}
\chemmacros_define_keys:nn {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
{
\chemmacros_set_keys:nn {orbital/s} {#1}
\bool_if:NTF \l__chemmacros_orbital_s_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
{ \tl_use:N \l__chemmacros_orbital_s_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
{ \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 }
}
}
{
\tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn
{ \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shade:x
{ ball~color = \exp_not:V \l__chemmacros_orbital_s_phase_color_tl }
(0pt,0pt) circle (\exp_not:V \l__chemmacros_orbital_s_scale_tl * .6em) ;
}
}
% --------------------------------------------------------------------------
% p-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_p:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_true:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\chemmacros_define_keys:nn {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
{
\chemmacros_set_keys:nn {orbital/p} {#1}
\bool_if:NTF \l__chemmacros_orbital_p_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn
{ \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_p_scale_tl * 2em ,
\l__chemmacros_orbital_p_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_p_scale_tl * 2em ,
\l__chemmacros_orbital_p_scale_tl * 2em
)
.. (0pt,0pt);
\bool_if:NF \l__chemmacros_orbital_p_half_bool
{
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_p_scale_tl * 2em ,
- \l__chemmacros_orbital_p_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_p_scale_tl * 2em ,
- \l__chemmacros_orbital_p_scale_tl * 2em
)
.. (0pt,0pt);
}
}
}
% --------------------------------------------------------------------------
% sp-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_sp:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_true:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\chemmacros_define_keys:nn {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
{
\chemmacros_set_keys:nn {orbital/sp} {#1}
\bool_if:NTF \l__chemmacros_orbital_sp_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn
{ \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sp_scale_tl * 2em ,
\l__chemmacros_orbital_sp_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_sp_scale_tl * 2em ,
\l__chemmacros_orbital_sp_scale_tl * 2em
)
.. (0pt,0pt);
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sp_scale_tl * .6em ,
- \l__chemmacros_orbital_sp_scale_tl * .6em
)
and ++
(
\l__chemmacros_orbital_sp_scale_tl * .6em ,
- \l__chemmacros_orbital_sp_scale_tl * .6em
)
.. (0pt,0pt);
}
}
% --------------------------------------------------------------------------
% sp2-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
}
\chemmacros_define_keys:nn {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
{
\chemmacros_set_keys:nn {orbital/sp2} {#1}
\bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
{ black ! 5 }
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
{ black ! 5 }
}
\chemmacros_tikz_picture:xn
{ \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
\l__chemmacros_orbital_sptwo_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_sptwo_scale_tl * 2em ,
\l__chemmacros_orbital_sptwo_scale_tl * 2em
)
.. (0pt,0pt);
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
- \l__chemmacros_orbital_sptwo_scale_tl * .8em
)
and ++
(
\l__chemmacros_orbital_sptwo_scale_tl * .8em ,
- \l__chemmacros_orbital_sptwo_scale_tl * .8em
)
.. (0pt,0pt);
}
}
% --------------------------------------------------------------------------
% sp3-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_spthree:
{
\bool_set_false:N \l__chemmacros_orbital_type_s_bool
\bool_set_false:N \l__chemmacros_orbital_type_p_bool
\bool_set_false:N \l__chemmacros_orbital_type_sp_bool
\bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
\bool_set_true:N \l__chemmacros_orbital_type_spthree_bool
}
\chemmacros_define_keys:nn {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
{
\chemmacros_set_keys:nn {orbital/sp3} {#1}
\bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool
{
\tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl {!}
{
\tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl {black!5}
}
{
\tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl {!}
{
\tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
}
{
\tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
{ \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
}
\tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl {black!5}
}
\chemmacros_tikz_picture:xn
{ \__chemmacros_orbital_options: }
{
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_spthree_scale_tl * 2em ,
\l__chemmacros_orbital_spthree_scale_tl * 2em
)
and ++
(
\l__chemmacros_orbital_spthree_scale_tl * 2em ,
\l__chemmacros_orbital_spthree_scale_tl * 2em
)
.. (0pt,0pt);
\chemmacros_tikz_shadedraw:x
{
draw = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl ,
ball~color = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl
}
(0pt,0pt) .. controls ++
(
- \l__chemmacros_orbital_spthree_scale_tl * 1em ,
- \l__chemmacros_orbital_spthree_scale_tl * 1em
)
and ++
(
\l__chemmacros_orbital_spthree_scale_tl * 1em ,
- \l__chemmacros_orbital_spthree_scale_tl * 1em
)
.. (0pt,0pt);
}
}
% --------------------------------------------------------------------------
% main command
\chemmacros_define_keys:nn {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}
}
}
\chemmacros_define_keys:nn {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 {om}
{
\group_begin:
\chemmacros_set_keys:nn {orbital/type} {#2}
\IfNoValueTF {#1}
{ \chemmacros_orbital:n { } }
{ \chemmacros_orbital:n {#1} }
\group_end:
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{polymers}{2020/11/29 polymers}
% --------------------------------------------------------------------------
% copolymers
\NewChemIUPAC \copolymer { \textit {co} }
\LetChemIUPAC \co \copolymer
\NewChemIUPAC \statistical { \textit {stat} }
\LetChemIUPAC \stat \statistical
\NewChemIUPAC \random { \textit {ran} }
\LetChemIUPAC \ran \random
\NewChemIUPAC \alternating { \textit {alt} }
\LetChemIUPAC \alt \alternating
\NewChemIUPAC \periodic { \textit {per} }
\LetChemIUPAC \per \periodic
\NewChemIUPAC \block { \textit {block} }
\NewChemIUPAC \graft { \textit {graft} }
% --------------------------------------------------------------------------
% non-linear (co)polymers
\NewChemIUPAC \blend { \textit {blend} }
\NewChemIUPAC \comb { \textit {comb} }
\NewChemIUPAC \complex { \textit {compl} }
\LetChemIUPAC \compl \complex
\NewChemIUPAC \cyclic { \textit {cyclo} }
\LetChemIUPAC \cyclo \cyclic
\NewChemIUPAC \branch { \textit {branch} }
\NewChemIUPAC \network { \textit {net} }
\LetChemIUPAC \net \network
\NewChemIUPAC \ipnetwork { \textit {ipn} }
\LetChemIUPAC \ipn \ipnetwork
\NewChemIUPAC \sipnetwork { \textit {sipn} }
\LetChemIUPAC \sipn \sipnetwork
\NewChemIUPAC \star { \textit {star} }
% --------------------------------------------------------------------------
\tl_new:N \l__chemmacros_polymer_delimiter_left_tl
\tl_new:N \l__chemmacros_polymer_delimiter_right_tl
\tl_new:N \l__chemmacros_polymer_subscript_tl
\tl_new:N \l__chemmacros_polymer_superscript_tl
\dim_new:N \l__chemmacros_polymer_delimiter_height_dim
\dim_new:N \l__chemmacros_polymer_delimiter_depth_dim
\cs_new_protected:Npn \__chemmacros_set_polymer_delimiters:NN #1#2
{
\tl_set:Nn \l__chemmacros_polymer_delimiter_left_tl {#1}
\tl_set:Nn \l__chemmacros_polymer_delimiter_right_tl {#2}
}
% #1: height
% #2: depth
% #3: opening node
% #4: closing node
% #5: subscript
% #6: superscript
\cs_new_protected:Npn \chemmacros_make_polymer_braces:nnnnnn #1#2#3#4#5#6
{
\dim_set:Nn \l__chemmacros_polymer_delimiter_height_dim { (#1+#2)/2 }
\dim_set:Nn \l__chemmacros_polymer_delimiter_depth_dim { (#1-#2)/2 }
\chemmacros_tikz_picture:nn {remember~ picture, overlay }
{
\chemmacros_tikz_node:n
{ at = (#3) , yshift = \l__chemmacros_polymer_delimiter_depth_dim }
{
\c_math_toggle_token
\tex_left:D \l__chemmacros_polymer_delimiter_left_tl
\tex_vrule:D
height \l__chemmacros_polymer_delimiter_height_dim
depth \l__chemmacros_polymer_delimiter_height_dim
width \c_zero_dim
\tex_right:D .
\c_math_toggle_token
} ;
\chemmacros_tikz_node:n
{ at = (#4) , yshift = \l__chemmacros_polymer_delimiter_depth_dim }
{
\c_math_toggle_token
\tex_left:D .
\tex_vrule:D
height \l__chemmacros_polymer_delimiter_height_dim
depth \l__chemmacros_polymer_delimiter_height_dim
width \c_zero_dim
\tex_right:D \l__chemmacros_polymer_delimiter_right_tl
\c_math_subscript_token
{ \hbox_overlap_right:n { \smash {#5} } }
\c_math_superscript_token
{ \hbox_overlap_right:n { \smash {#6} } }
\c_math_toggle_token
} ;
}
}
\cs_generate_variant:Nn \chemmacros_make_polymer_braces:nnnnnn {nnnnVV}
\chemmacros_define_keys:nn {polymers}
{
delimiters .code:n = \__chemmacros_set_polymer_delimiters:NN #1 ,
delimiters .initial:n = [] ,
superscript .tl_set:N = \l__chemmacros_polymer_superscript_tl ,
subscript .tl_set:N = \l__chemmacros_polymer_subscript_tl ,
subscript .initial:n = $n$
}
\NewDocumentCommand \makepolymerdelims {O{}momm}
{
\group_begin:
\chemmacros_set_keys:nn {polymers} {#1}
\IfNoValueTF {#3}
{
\chemmacros_make_polymer_braces:nnnnVV {#2} {#2} {#4} {#5}
\l__chemmacros_polymer_subscript_tl
\l__chemmacros_polymer_superscript_tl
}
{
\chemmacros_make_polymer_braces:nnnnVV {#2} {#3} {#4} {#5}
\l__chemmacros_polymer_subscript_tl
\l__chemmacros_polymer_superscript_tl
}
\group_end:
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{reactions}{2022/03/11 reaction environments}
\newcounter {reaction}
\hook_gput_code:nnn {package/hyperref/after} {chemmacros}
{
\cs_if_exist:NTF \chapter
{ \cs_set:Npn \theHreaction { \theHchapter . \thereaction } }
{ \cs_set:Npn \theHreaction { \theHsection . \thereaction } }
}
\bool_new:N \l__chemmacros_reactions_counter_bool
\bool_new:N \l__chemmacros_reactions_tocbasic_bool
\cs_new_eq:NN \l@reaction \l@figure
\cs_if_exist:NT \KOMAClassName
{ \bool_set_true:N \l__chemmacros_reactions_tocbasic_bool }
\tl_new:N \g__chemmacros_reaction_description_tl
\tl_new:N \l__chemmacros_reactions_tag_open_tl
\tl_new:N \l__chemmacros_reactions_tag_close_tl
\tl_new:N \l__chemmacros_reactions_before_tag_tl
\tl_new:N \l__chemmacros_reaction_lorname_tl
\tl_new:N \reactionlistname
\tl_new:N \reactionautorefname
\tl_new:N \l__chemmacros_reactions_args_tl
% --------------------------------------------------------------------------
\RequirePackage{mathtools}
% 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...
\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:
}
}
\hook_gput_code:nnn {package/mathtools/after} {chemmacros}
{
\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 (but disturbs hyperref):
\__chemmacros_record_for_lor:nnnnn
{#1} {#3} {#2} {##1} {#4}
}
}
}
% --------------------------------------------------------------------------
% create new tagform
\newtagform {reaction}
[\l__chemmacros_reactions_before_tag_tl]
{\l__chemmacros_reactions_tag_open_tl}
{\l__chemmacros_reactions_tag_close_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
\cs_new_protected:Npn \__chemmacros_reaction_heading:n #1 {#1}
\cs_generate_variant:Nn \__chemmacros_reaction_heading:n {V}
\cs_new_protected:Npn \listofreactions
{
\__chemmacros_reaction_heading:V \reactionlistname
\@starttoc {lor}
}
\hook_gput_code:nnn {package/tocbasic/after} {chemmacros}
{
\addtotoclist [float] {lor}
\cs_set_protected:Npn \listofreactions { \listoftoc {lor} }
\cs_new:Npn \listoflorname { \reactionlistname }
}
% --------------------------------------------------------------------------
% cleveref:
\ChemCleverefSupport {reaction}
{ \chemmacros_translate:n {reaction} }
[ \chemmacros_translate:n {Reaction} ]
{ \chemmacros_translate:n {reactions} }
[ \chemmacros_translate:n {Reactions} ]
\hook_gput_code:nnn {package/cleveref/after} {chemmacros}
{
\creflabelformat {reaction}
{
\l__chemmacros_reactions_tag_open_tl
#2 #1 #3
\l__chemmacros_reactions_tag_close_tl
}
}
% fancyref:
\hook_gput_code:nnn {package/fancyref/after} {chemmacros}
{
\cs_set:Npn \fancyrefrctlabelprefix {rct}
\cs_set:Npn \frefrctname { \chemmacros_translate:n {reaction} }
\cs_set:Npn \Frefrctname { \chemmacros_translate:n {Reaction} }
\frefformat {vario} { \fancyrefrctlabelprefix }
{
\frefrctname \fancyrefdefaultspacing
\textup {
\l__chemmacros_reactions_tag_open_tl
#1
\l__chemmacros_reactions_tag_close_tl
}
#3
}
\Frefformat {vario} { \fancyrefrctlabelprefix }
{
\Frefrctname \fancyrefdefaultspacing
\textup {
\l__chemmacros_reactions_tag_open_tl
#1
\l__chemmacros_reactions_tag_close_tl
}
#3
}
\frefformat {plain} { \fancyrefrctlabelprefix }
{ \frefrctname \fancyrefdefaultspacing #1 }
\Frefformat {plain} { \fancyrefrctlabelprefix }
{ \Frefrctname \fancyrefdefaultspacing #1 }
}
% --------------------------------------------------------------------------
% begin and end reaction environments: switch to reaction counter:
\cs_new_protected:Npn \__chemmacros_begin_reaction:
{
\bool_if:NT \l__chemmacros_reactions_counter_bool
{
\chemmacros_patch_cmd:Nnn \thereaction {reaction} {equation}
\cs_set_eq:NN \r@equation \r@reaction
\cs_set_eq:NN \p@equation \p@reaction
\cs_set_eq:NN \c@equation \c@reaction
\cs_set_eq:NN \theequation \thereaction
\chemmacros_if_package_loaded:nT {cleveref}
{ \crefalias {equation} {reaction} }
% this only works if nobody steps counters inside reactions:
\bool_if:NT \l__chemmacros_hyperref_bool
{
\chemmacros_patch_cmd:Nnn \hyper@refstepcounter
{ \This@name }
{ \This@name {reaction} \@gobble }
\chemmacros_patch_cmd:Nnn \hyper@refstepcounter
{ \hyper@makecurrent }
{ \hyper@makecurrent {reaction} \@gobble }
}
\usetagform {reaction}
}
}
\cs_new_protected:Npn \__chemmacros_end_reaction:
{ }
% --------------------------------------------------------------------------
\cs_new_protected:Npn \__chemmacros_reactions_build_args:n #1
{ \tl_put_right:Nn \l__chemmacros_reactions_args_tl { {## #1} } }
\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3
{
\tl_clear:N \l__chemmacros_reactions_args_tl
\int_compare:nNnT {#3+0} > {0}
{ \int_step_function:nnnN {2} {1} {#3+1} \__chemmacros_reactions_build_args:n }
\__chemmacros_declare_reaction_env:nnnV {#1} {#2} {#3} \l__chemmacros_reactions_args_tl
}
% #1: chem
% #2: math
% #3: args number
% #4: argument list ({#2}{#3}...)
\cs_new_protected:Npn \__chemmacros_declare_reaction_env:nnnn #1#2#3#4
{
\exp_args:Nnx \DeclareDocumentEnvironment {#1}
{ \int_compare:nT { #3+0 = 0 } {!} O{} \prg_replicate:nn {#3+0} {m} }
{
\chemmacros_add_reaction_description:n {##1}
\__chemmacros_begin_reaction:
\__chemmacros_reaction_read:nnw {#2} {#4}
}
{
\__chemmacros_end_reaction:
\ignorespacesafterend
}
}
\cs_generate_variant:Nn \__chemmacros_declare_reaction_env:nnnn {nnnV}
\cs_new_protected:Npn \__chemmacros_reaction_read:nnw #1#2#3 \end
{
\tl_clear:N \l__chemmacros_tmpa_tl
\seq_clear:N \l__chemmacros_tmpc_seq
\seq_set_split:Nnn \l__chemmacros_tmpa_seq {\\} {#3}
\int_set:Nn \l__chemmacros_tmpa_int
{ \seq_count:N \l__chemmacros_tmpa_seq }
\int_zero:N \l__chemmacros_tmpb_int
\seq_map_inline:Nn \l__chemmacros_tmpa_seq
{
\int_incr:N \l__chemmacros_tmpb_int
\seq_clear:N \l__chemmacros_tmpc_seq
\seq_set_split:Nnn \l__chemmacros_tmpb_seq {&} {##1}
\seq_map_inline:Nn \l__chemmacros_tmpb_seq
{
\seq_put_right:Nn \l__chemmacros_tmpc_seq
{ \chemmacros_reaction:n {####1} }
}
\tl_put_right:Nx \l__chemmacros_tmpa_tl
{ \seq_use:Nn \l__chemmacros_tmpc_seq {&} }
\int_compare:nF
{ \l__chemmacros_tmpa_int = \l__chemmacros_tmpb_int }
{ \tl_put_right:Nn \l__chemmacros_tmpa_tl {\\} }
}
\__chemmacros_reaction_write:nnV {#1} {#2} \l__chemmacros_tmpa_tl
\end
}
\cs_new_protected:Npn \__chemmacros_reaction_write:nnn #1#2#3
{
\begin{#1}#2
#3
\end{#1}
}
\cs_generate_variant:Nn \__chemmacros_reaction_write:nnn {nnV}
\chemmacros_define_keys:nn {reactions}
{
list-name .tl_set:N = \reactionlistname ,
list-name .initial:n = \chemmacros_translate:n {list-of-reactions} ,
autoref-name .tl_set:N = \reactionautorefname ,
autoref-name .initial:n = \chemmacros_translate:n {Reaction} ,
list-entry .tl_set:N = \l__chemmacros_reaction_lorname_tl ,
list-entry .initial:n = \chemmacros_translate:n {Reaction} ,
list-heading-cmd .cs_set:Np = \__chemmacros_reaction_heading:n #1 ,
tocbasic .code:n = \chemmacros_deprecate_option: ,
own-counter .bool_set:N = \l__chemmacros_reactions_counter_bool ,
own-counter .initial:n = true ,
tag-open .tl_set:N = \l__chemmacros_reactions_tag_open_tl ,
tag-open .initial:n = \{ ,
tag-close .tl_set:N = \l__chemmacros_reactions_tag_close_tl ,
tag-close .initial:n = \} ,
before-tag .tl_set:N = \l__chemmacros_reactions_before_tag_tl
}
\cs_if_exist:NTF \chapter
{ \chemmacros_set_keys:nn {reactions} { list-heading-cmd = \chapter* {#1} } }
{ \chemmacros_set_keys:nn {reactions} { list-heading-cmd = \section* {#1} } }
\NewChemMacroset* {Reaction} {mO{}m}
{ \chemmacros_define_reaction:nnn {#1} {#3} {#2} }
\NewChemReaction {reaction} {equation}
\NewChemReaction {reaction*} {equation*}
\NewChemReaction {reactions} {align}
\NewChemReaction {reactions*} {align*}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{redox}{2022/01/29 oxidation numbers, redox reactions}
\RequirePackage{mathtools,relsize}
\msg_new:nnn {chemmacros} {redox}
{ \token_to_str:N #1 \c_space_tl : ~ #2 ~ \msg_line_context: . }
% --------------------------------------------------------------------------
% oxidation numbers
% \ox{<number>,<atom>}
\bool_new:N \l__chemmacros_ox_sign_bool
\bool_new:N \l__chemmacros_ox_integer_bool
\bool_new:N \l__chemmacros_ox_explicit_sign_bool
\bool_new:N \l__chemmacros_ox_explicit_zero_sign_bool
\bool_new:N \l__chemmacros_ox_format_roman_bool
\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool
\bool_new:N \l__chemmacros_ox_parse_bool
\bool_new:N \l__chemmacros_ox_side_bool
\bool_new:N \l__chemmacros_ox_super_bool
\bool_new:N \l__chemmacros_ox_top_bool
\bool_new:N \l__chemmacros_ox_align_center_bool
\tl_new:N \l__chemmacros_ox_format_tl
\int_new:N \l__chemmacros_ox_number_int
\fp_new:N \l__chemmacros_ox_number_fp
\cs_new_protected:Npn \__chemmacros_ox_format:n #1
{ { \l__chemmacros_ox_format_tl {#1} } }
\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1
{
\bool_if:NTF \l__chemmacros_ox_parse_bool
{
\tl_if_in:nnTF {#1} { / }
{ \__chemmacros_ox_fraction:w #1 \q_stop }
{
\__chemmacros_ox_sign:n {#1}
\__chemmacros_ox_value:n {#1}
}
}
{#1}
}
\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop
{
\group_begin:
\bool_set_false:N \l__chemmacros_ox_format_roman_bool
\__chemmacros_ox_sign:n {#1}
\bool_if:NTF \l__chemmacros_ox_side_bool
{ \chemmacros_ox_text_frac:nn }
{ \chemmacros_ox_super_frac:nn }
{ \__chemmacros_ox_value:n {#1} }
{#2}
\group_end:
}
\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
{
\bool_lazy_and:nnT
{ \fp_compare_p:n { #1 > 0 } }
{ \l__chemmacros_ox_explicit_sign_bool }
{ \c_math_toggle_token + \c_math_toggle_token }
\bool_lazy_all:nT
{
{ \fp_compare_p:n { #1 = 0 } }
{ \l__chemmacros_ox_explicit_sign_bool }
{ \l__chemmacros_ox_explicit_zero_sign_bool }
}
{ \c_math_toggle_token \pm \c_math_toggle_token }
\fp_compare:nT { #1 < 0 }
{ \c_math_toggle_token - \c_math_toggle_token }
}
\cs_new_protected:Npn \__chemmacros_ox_value:n #1
{
\fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) }
\__chemmacros_ox_is_integer:n { \l__chemmacros_ox_number_fp }
\bool_if:NTF \l__chemmacros_ox_format_roman_bool
{ \__chemmacros_fp_to_Roman:n { \l__chemmacros_ox_number_fp } }
{
\bool_if:NTF \l__chemmacros_ox_integer_bool
{
\c_math_toggle_token
\__chemmacros_fp_to_arabic:n { \l__chemmacros_ox_number_fp }
\c_math_toggle_token
}
{
\c_math_toggle_token
\fp_use:N \l__chemmacros_ox_number_fp
\c_math_toggle_token
}
}
}
\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1
{
\fp_compare:nNnTF {#1} = { round((#1) + 1 , 0 ) - 1 }
{ \bool_set_true:N \l__chemmacros_ox_integer_bool }
{
\bool_set_false:N \l__chemmacros_ox_integer_bool
\bool_set_false:N \l__chemmacros_ox_format_roman_bool
}
}
\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1
{
\group_begin:
\fp_compare:nNnTF {#1} = { 0 }
{0}
{ \int_to_Roman:n { \fp_to_int:n {#1} } }
\group_end:
}
\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1
{
\group_begin:
\bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool
{
\tl_set:Nx \l__chemmacros_tmpa_tl { \fp_to_decimal:n {#1} }
\tl_replace_once:Nnn \l__chemmacros_tmpa_tl {.} { {,} }
\tl_use:N \l__chemmacros_tmpa_tl
}
{ \fp_to_decimal:n {#1} }
\group_end:
}
\tl_new:N \l__chemmacros_ox_side_connect_tl
\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2
{
\tl_if_blank:nT {#1}
{ \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation~number~missing} }
\tl_if_blank:nT {#2}
{ \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation-atom~missing} }
\hbox_set:Nn \l__chemmacros_tmpa_box
{
\chemmacros_text:n
{
\__chemmacros_ox_format:n
{ \relsize {-3} \__chemmacros_ox_process_number:n {#1} }
}
}
\hbox_set:Nn \l__chemmacros_tmpb_box { \chemmacros_formula:n {#2} }
\chemmacros_math:n
{
\bool_if:NT \l__chemmacros_ox_super_bool
{
\box_use:N \l__chemmacros_tmpb_box
\c_math_superscript_token { \box_use:N \l__chemmacros_tmpa_box }
}
\bool_if:NT \l__chemmacros_ox_side_bool
{
\chemmacros_text:n
{
\box_use:N \l__chemmacros_tmpb_box
\tl_use:N \l__chemmacros_ox_side_connect_tl
(
\__chemmacros_ox_format:n
{ \__chemmacros_ox_process_number:n {#1} }
)
}
}
\bool_if:NT \l__chemmacros_ox_top_bool
{
\bool_if:NF \l__chemmacros_ox_align_center_bool
{
\hbox_set_to_wd:Nnn \l__chemmacros_tmpa_box
{ \box_wd:N \l__chemmacros_tmpb_box }
{ \rlap { \hbox_unpack:N \l__chemmacros_tmpa_box } \hfil }
}
\overset
{
\bool_if:NTF \l__chemmacros_ox_align_center_bool
{ \clap }
{ \use:n }
{ \box_use:N \l__chemmacros_tmpa_box }
}
{ \box_use:N \l__chemmacros_tmpb_box }
}
}
}
\cs_new_protected:Npn \__chemmacros_ox_pos_top:
{
\bool_set_true:N \l__chemmacros_ox_top_bool
\bool_set_false:N \l__chemmacros_ox_super_bool
\bool_set_false:N \l__chemmacros_ox_side_bool
}
\cs_new_protected:Npn \__chemmacros_ox_pos_super:
{
\bool_set_false:N \l__chemmacros_ox_top_bool
\bool_set_true:N \l__chemmacros_ox_super_bool
\bool_set_false:N \l__chemmacros_ox_side_bool
}
\cs_new_protected:Npn \__chemmacros_ox_pos_side:
{
\bool_set_false:N \l__chemmacros_ox_top_bool
\bool_set_false:N \l__chemmacros_ox_super_bool
\bool_set_true:N \l__chemmacros_ox_side_bool
}
\chemmacros_define_keys:nn {redox}
{
pos .choice: ,
pos / top .code:n = \__chemmacros_ox_pos_top: ,
pos / super .code:n = \__chemmacros_ox_pos_super: ,
pos / side .code:n = \__chemmacros_ox_pos_side: ,
pos .initial:n = super ,
side-connect .tl_set:N = \l__chemmacros_ox_side_connect_tl ,
side-connect .initial:n = \, ,
text-frac .code:n =
\cs_set_protected:Npn \chemmacros_ox_text_frac:nn ##1##2 {#1} ,
text-frac .initial:n = \chemfrac[text]{#1}{#2} ,
super-frac .code:n =
\cs_set_protected:Npn \chemmacros_ox_super_frac:nn ##1##2 {#1} ,
super-frac .initial:n = \chemfrac[superscript]{#1}{#2} ,
roman .bool_set:N = \l__chemmacros_ox_format_roman_bool ,
roman .default:n = true ,
roman .initial:n = true ,
parse .bool_set:N = \l__chemmacros_ox_parse_bool ,
parse .default:n = true ,
parse .initial:n = true ,
explicit-sign .bool_set:N = \l__chemmacros_ox_explicit_sign_bool ,
explicit-sign .default:n = true ,
decimal-marker .choice: ,
decimal-marker / comma .code:n =
{ \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
decimal-marker / point .code:n =
{ \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
decimal-marker .initial:n = point ,
align .choice: ,
align / center .code:n =
\bool_set_true:N \l__chemmacros_ox_align_center_bool ,
align / right .code:n =
\bool_set_false:N \l__chemmacros_ox_align_center_bool ,
align .initial:n = center ,
explicit-zero-sign .bool_set:N = \l__chemmacros_ox_explicit_zero_sign_bool ,
explicit-zero-sign .default:n = true ,
format .tl_set:N = \l__chemmacros_ox_format_tl
}
% \ox[<keyval>]{<num>,<atom>}
% \ox*[<keyval>]{<num>,<atom>} => always number on the top
\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4
{
\group_begin:
\chemmacros_set_keys:nn {redox} {#2}
\tl_if_blank:nF {#1} { \__chemmacros_ox_pos_top: }
\__chemmacros_ox_write:nn {#3} {#4}
\group_end:
}
\NewDocumentCommand \ox { sO{}>{\SplitArgument{1}{,}}m }
{
\IfBooleanTF {#1}
{ \chemmacros_ox:nnnn {#1} {#2} #3 }
{ \chemmacros_ox:nnnn { } {#2} #3 }
}
% ---------------------------------------------------------------------------
% redox reactions
\tl_new:N \l__chemmacros_redox_begin_tl
\tl_new:N \l__chemmacros_redox_end_tl
\tl_new:N \l__chemmacros_redox_tikz_tl
\tl_new:N \l__chemmacros_redox_shift_tl
\tl_new:N \l__chemmacros_redox_anchor_tl
\tl_new:N \l__chemmacros_redox_side_tl
\fp_new:N \l__chemmacros_redox_shift_fp
\dim_new:N \l__chemmacros_redox_sep_dim
\dim_new:N \l__chemmacros_redox_sep_default_dim
\dim_set:Nn \l__chemmacros_redox_sep_default_dim {.2em}
\dim_new:N \l__chemmacros_redox_dist_dim
\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em}
% place and name nodes:
% \OX{<name>,<atom>}
\NewDocumentCommand \OX { >{\SplitArgument{1}{,}}m }
{ \chemmacros_redox_partner:nn #1 }
% TODO: add option to make `#2' be parsed as chem formula
\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2
{
\legacy_if:nTF {measuring@}
{
\group_begin:
\tikz[baseline=(#1.base)] { \node [inner~sep=0pt] (#1) {#2} ; }
\group_end:
}
{
\tl_if_blank:nT {#1}
{ \msg_error:nnnn {chemmacros} {redox} {\OX} {node~name~missing} }
\tl_if_blank:nT {#2}
{ \msg_error:nnnn {chemmacros} {redox} {\OX} {atom~missing} }
\tikz[baseline=(#1.base),remember~picture]
{ \node [inner~sep=0pt] (#1) {#2} ; }
}
}
\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2
{
\tl_set:Nn \l__chemmacros_redox_begin_tl {#1}
\tl_set:Nn \l__chemmacros_redox_end_tl {#2}
}
\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5
{
\tl_clear:N \l__chemmacros_redox_begin_tl
\tl_clear:N \l__chemmacros_redox_end_tl
\tl_clear:N \l__chemmacros_redox_tikz_tl
\__chemmacros_redox_coordinates:nn {#1} {#2}
\tl_if_blank:nF {#3}
{ \tl_set:Nn \l__chemmacros_redox_tikz_tl {#3} }
\tl_if_blank:nTF {#4}
{
\fp_set:Nn \l__chemmacros_redox_shift_fp {1}
\tl_set:Nn \l__chemmacros_redox_anchor_tl {above}
\tl_set:Nn \l__chemmacros_redox_side_tl {north}
\dim_set_eq:NN
\l__chemmacros_redox_sep_dim
\l__chemmacros_redox_sep_default_dim
}
{
\fp_compare:nNnTF {#4} < {0}
{
\tl_set:Nn \l__chemmacros_redox_anchor_tl {below}
\tl_set:Nn \l__chemmacros_redox_side_tl {south}
\exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim
{ - \l__chemmacros_redox_sep_default_dim }
}
{
\tl_set:Nn \l__chemmacros_redox_anchor_tl {above}
\tl_set:Nn \l__chemmacros_redox_side_tl {north}
\dim_set_eq:NN
\l__chemmacros_redox_sep_dim
\l__chemmacros_redox_sep_default_dim
}
\fp_set:Nn \l__chemmacros_redox_shift_fp {#4}
}
\tl_set:Nx \l__chemmacros_redox_shift_tl
{ \fp_to_decimal:N \l__chemmacros_redox_shift_fp }
\tikz[remember~picture,overlay]
{
\chemmacros_tikz_draw:x { \exp_not:V \l__chemmacros_redox_tikz_tl }
($
(\l__chemmacros_redox_begin_tl .
\l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
$)
--
++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -|
node [pos=.25,\l__chemmacros_redox_anchor_tl] { {#5} }
($
(\l__chemmacros_redox_end_tl .
\l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
$) ;
}
}
\NewDocumentCommand \redox { >{\SplitArgument{1}{,}}r()oom }
{
\IfNoValueT {#1}
{
\msg_error:nnnn {chemmacros} {redox} {\redox}
{You~need~to~specify~coordinates}
}
\IfNoValueTF {#2}
{ \chemmacros_redox:nnnnn #1 { } { } {#4} }
{
\IfNoValueTF {#3}
{ \chemmacros_redox:nnnnn #1 {#2} { } {#4} }
{ \chemmacros_redox:nnnnn #1 {#2} {#3} {#4} }
}
}
% redox-keys
\chemmacros_define_keys:nn {redox}
{
dist .dim_set:N = \l__chemmacros_redox_dist_dim ,
dist .initial:n = {.6em} ,
sep .dim_set:N = \l__chemmacros_redox_sep_default_dim ,
sep .initial:n = {.2em}
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{xfrac}{2020/11/29 use xfrac package with chemmacros}
\RequirePackage{xfrac}
% --------------------------------------------------------------------------
% #1: type
% #2: numerator
% #3: denominator
\cs_new_protected:Npn \chemmacros_frac:nnn #1#2#3
{
\IfInstanceExistTF {xfrac} {chemmacros-frac-\f@family-#1}
{ \sfrac [chemmacros-frac-\f@family-#1] {#2} {#3} }
{ \sfrac [chemmacros-frac-default-#1]{#2} {#3} }
}
\NewDocumentCommand \chemfrac {O{text}mm}
{ \chemmacros_frac:nnn {#1} {#2} {#3} }
% --------------------------------------------------------------------------
% default:
\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text}
{
numerator-top-sep = -.1ex ,
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = cmr
}
\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text}
{
numerator-top-sep = 0ex ,
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = cmr
}
% computer modern (same as default):
\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text}
{
numerator-top-sep = -.1ex ,
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = cmr
}
\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text}
{
numerator-top-sep = 0ex ,
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = cmr
}
% Linux Libertine T lining:
\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-text} {text}
{
numerator-top-sep = 0ex ,
slash-left-kern = 0em ,
slash-right-kern = .05em ,
slash-symbol-font = LinuxLibertineT-TLF
}
\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-superscript} {text}
{
scale-factor = 1.2 ,
denominator-bot-sep = -.1ex ,
numerator-top-sep = -.1ex ,
slash-left-kern = .1em ,
slash-right-kern = .1em ,
slash-symbol-font = LinuxLibertineT-TLF
}
% Linux Libertine T oldstyle:
\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-text} {text}
{
denominator-bot-sep = .1ex ,
numerator-top-sep = -.2ex ,
slash-left-kern = 0em ,
slash-right-kern = 0em ,
slash-symbol-font = LinuxLibertineT-TOsF
}
\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-superscript} {text}
{
scale-factor = 1.2 ,
denominator-bot-sep = -.1ex ,
numerator-top-sep = -.2ex ,
slash-left-kern = 0em ,
slash-right-kern = .1em ,
slash-symbol-font = LinuxLibertineT-TOsF
}
% lmodern:
\DeclareInstance {xfrac} {chemmacros-frac-lmr-superscript} {text}
{
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = lmr
}
\DeclareInstance {xfrac} {chemmacros-frac-lmr-text} {text}
{
slash-left-kern = -.2em ,
slash-right-kern = -.2em ,
slash-symbol-font = lmr
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{scheme}{2022/02/05 a scheme floating environment}
\RequirePackage {chemnum}
\RequirePackage {etoolbox}
\bool_new:N \l__chemmacros_float_def_bool
\tl_new:N \l__chemmacros_float_method_tl
\seq_new:N \l__chemmacros_float_methods_seq
\prop_new:N \l__chemmacros_float_methods_prop
\prop_new:N \l__chemmacros_float_definitions_prop
\msg_new:nnn {chemmacros} {float-method}
{ Using~ float~ defining~ method~ `#1'. }
\msg_new:nnn {chemmacros} {unknown-method}
{
The~ float~ method~ `#1'~ is~ not~ known~ \msg_line_contect: .~ Ckeck~
for~ a~ typo.
}
% --------------------------------------------------------------------------
% #1: name
% #2: check
% #3: code
\cs_new_protected:Npn \chemmacros_define_float_method:nnn #1#2#3
{
\seq_put_right:Nn \l__chemmacros_float_methods_seq {#1}
\prop_put:Nnn \l__chemmacros_float_methods_prop {#1} {#2}
\prop_put:Nnn \l__chemmacros_float_definitions_prop {#1}
{
\cs_set_protected:Npn \__chemmacros_define_float:nn ##1##2
{ \msg_info:nnn {chemmacros} {float-method} {#1} #3 }
}
}
% the order in which the methods are defined determines in which order the
% methods will be checked at begin document:
\chemmacros_define_float_method:nnn {KOMA}
{ \cs_if_exist_p:N \KOMAClassName }
{
\bool_lazy_or:nnTF
{ \chemmacros_if_class_loaded_p:n {scrbook} }
{ \chemmacros_if_class_loaded_p:n {scrreprt} }
{ \DeclareNewTOC[ counterwithin = chapter, }
{ \DeclareNewTOC[ }
type = #1 ,
types = #1s ,
float ,
tocentryindent = 1.5em ,
tocentrynumwidth = 2.3em ,
name = \chemmacros_translate:n {#1-name} ,
listname = { \exp_not:N \chemmacros_translate:n {#1-list} }
]{#2}
}
\chemmacros_define_float_method:nnn {memoir}
{ \chemmacros_if_class_loaded_p:n {memoir} }
{
\newfloat [chapter] {#1} {#2} {\chemmacros_translate:n {#1-name}}
\cs_set:cpn {the#1} {\thechapter.\arabic {#1}}
\newlistof {listof#1s} {#2} {\chemmacros_translate:n {#1-list}}
\newlistentry [chapter] {#1} {#2} {0}
\cftsetindents {#1} {0em} {2.3em}
\tl_put_right:Nn \@memfront@floats
{ \counterwithout {#1} {chapter} }
\tl_put_right:Nn \@memmain@floats
{ \counterwithin {#1} {chapter} }
\tl_put_right:Nn \@memback@floats
{
\counterwithin {#1} {chapter}
\setcounter {#1} {0}
}
\legacy_if:nT {artopt}
{ \counterwithout {#1} {chapter} }
\apptocmd \insertchapterspace
{ \addtocontents {#2} { \protect \addvspace {10pt} } }
{}
{}
}
\chemmacros_define_float_method:nnn {tocbasic}
{ \chemmacros_if_package_loaded_p:n {tocbasic} }
{
\DeclareNewTOC[
type = #1 ,
types = #1s ,
float ,
name = \chemmacros_translate:n {#1-name} ,
listname = {\exp_not:N \chemmacros_translate:n {#1-list}}
]{#2}
}
\chemmacros_define_float_method:nnn {newfloat}
{ \chemmacros_if_package_loaded_p:n {newfloat} }
{
\DeclareFloatingEnvironment[{
fileext = #2 ,
listname = {\exp_not:N \chemmacros_translate:n {#1-list}} ,
name = \chemmacros_translate:n {#1-name}
}]{#1}
}
\chemmacros_define_float_method:nnn {floatrow}
{ \chemmacros_if_package_loaded_p:n {floatrow} }
{
\DeclareNewFloatType{#1}{%
fileext = #2,
placement = htp,
name = \chemmacros_translate:n {#1-name}
}
\cs_new_protected:cpn {listof#1s}
{ \listof {#1} {\chemmacros_translate:n {#1-list}} }
}
\chemmacros_define_float_method:nnn {float}
{ \chemmacros_if_package_loaded_p:n {float} }
{
\newfloat {#1} {htp} {#2}
\floatname {#1} {\chemmacros_translate:n {#1-name}}
\cs_new_protected:cpn {listof#1s}
{ \listof {#1} {\chemmacros_translate:n {#1-list}} }
}
\chemmacros_define_float_method:nnn {traditional}
{ \c_false_bool }
{
\bool_lazy_or:nnTF
{ \chemmacros_if_class_loaded_p:n {book} }
{ \chemmacros_if_class_loaded_p:n {report} }
{
\newcounter {#1} [chapter]
\cs_set:cpn {the#1}
{ \ifnum \c@chapter>\z@ \thechapter.\fi \arabic {#1} }
}
{
\newcounter {#1}
\cs_set:cpn {the#1} { \arabic {#1} }
}
\cs_new:cpn {fps@#1} {tbp}
\cs_new:cpn {ftype@#1} {8}
\cs_new:cpn {ext@#1} {#2}
\cs_new:cpx {fnum@#1} {
\exp_not:c {#1name}
\exp_not:N \nobreakspace
\exp_not:c {the#1}}
\cs_new:cpn {#1name} {\chemmacros_translate:n {#1-name}}
\cs_new:cpn {list#1name} {\chemmacros_translate:n {#1-list}}
\newenvironment {#1}
{\@float{#1}}
{\end@float}
\newenvironment {#1*}
{\@dblfloat{#1}}
{\end@dblfloat}
\bool_lazy_or:nnTF
{ \chemmacros_if_class_loaded_p:n {book} }
{ \chemmacros_if_class_loaded_p:n {report} }
{
\cs_new_protected:cpn {listof#1s}
{
\legacy_if:nTF {@twocolumn}
{ \@restonecoltrue\onecolumn }
{ \@restonecolfalse }
\chapter* { \use:c {list#1name} }
\use:x
{
\exp_not:N \@mkboth
{ \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
{ \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
}
\@starttoc {#2}
\legacy_if:nT {@restonecol} { \twocolumn }
}
\chemmacros_patch_cmd:Nnn \@chapter
{ \addtocontents }
{ \addtocontents {#2} { \protect \addvspace {10\p@} } \addtocontents }
}
{
\cs_new_protected:cpn {listof#1s}
{
\section* {\use:c {list#1name}}
\use:x
{
\exp_not:N \@mkboth
{ \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
{ \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
}
\@starttoc {#2}
}
}
\cs_new_eq:cN {l@#1} \l@figure
}
% --------------------------------------------------------------------------
\chemmacros_define_keys:nn {scheme}
{
float-method .code:n =
\seq_if_in:NnTF \l__chemmacros_float_methods_seq {#1}
{
\bool_set_true:N \l__chemmacros_float_def_bool
\tl_set:Nn \l__chemmacros_float_method_tl {#1}
}
{ \msg_error:nnn {chemmacros} {unknown-method} {#1} }
}
% --------------------------------------------------------------------------
% checks if one of the above defined methods is active. The first one found
% will be used.
\cs_new_protected:Npn \chemmacros_check_float_method:n #1
{
\prop_get:NnNT \l__chemmacros_float_methods_prop {#1}
\l__chemmacros_tmpa_tl
{
\bool_if:nT { \l__chemmacros_tmpa_tl }
{
\bool_set_true:N \l__chemmacros_float_def_bool
\tl_set:Nn \l__chemmacros_float_method_tl {#1}
}
}
}
\cs_new_protected:Npn \chemmacros_check_float_methods:
{
\bool_if:NF \l__chemmacros_float_def_bool
{
\seq_map_function:NN
\l__chemmacros_float_methods_seq
\chemmacros_check_float_method:n
}
}
\hook_gput_code:nnn {begindocument/before} {chemmacros}
{
\chemmacros_if_package_loaded:nF {chemscheme}
{
\chemmacros_check_float_methods:
\chemmacros_define_float:nn {scheme} {los}
}
}
% #1: env name
% #2: file ending
\cs_new_protected:Npn \chemmacros_define_float:nn #1#2
{
\bool_lazy_and:nnT
{ !\cs_if_exist_p:c {#1} }
{ !\cs_if_exist_p:c {end#1} }
{
\bool_if:NTF \l__chemmacros_float_def_bool
{
\prop_get:NVN \l__chemmacros_float_definitions_prop
\l__chemmacros_float_method_tl
\l__chemmacros_tmpa_tl
\tl_use:N \l__chemmacros_tmpa_tl
\__chemmacros_define_float:nn {#1} {#2}
}
{
\prop_get:NnN \l__chemmacros_float_definitions_prop
{traditional}
\l__chemmacros_tmpa_tl
\tl_use:N \l__chemmacros_tmpa_tl
\__chemmacros_define_float:nn {#1} {#2}
}
\cs_set:cpn {#1name} {\chemmacros_translate:n {#1-name}}
\cs_set:cpn {list#1name} {\chemmacros_translate:n {#1-list}}
}
}
% --------------------------------------------------------------------------
\ChemCleverefSupport {scheme}
{ \chemmacros_translate:n {scheme} }
[ \chemmacros_translate:n {Scheme} ]
{ \chemmacros_translate:n {schemes} }
[ \chemmacros_translate:n {Schemes} ]
\ChemFancyrefSupport {sch}
{ \chemmacros_translate:n {scheme} }
[ \chemmacros_translate:n {Scheme} ]
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{spectroscopy}{2022/01/29 environment for spectroscopic data}
\RequirePackage{siunitx}
% spectroscopy
\tl_new:N \g__chemmacros_nmr_isotope_tl
\tl_new:N \l__chemmacros_nmr_isotope_default_tl
\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 }
\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl
\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( }
\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) }
\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl
\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl
\tl_new:N \l__chemmacros_nmr_coupling_bonds_post_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
\skip_new:N \l__chemmacros_nmr_space_skip
\skip_set:Nn \l__chemmacros_nmr_space_skip { .16667em }
\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}
}
\tl_new:N \l__chemmacros_nmr_base_format_tl
\chemmacros_define_keys:nn {spectroscopy}
{ nmr-base-format .tl_set:N = \l__chemmacros_nmr_base_format_tl }
\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
{
\group_begin:
\tl_use:N \l__chemmacros_nmr_base_format_tl
\tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
{
\tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
\tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
}
\tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl {#2}
\chemmacros_formula:n { ^{#1} }
\tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
{
\bool_if:NTF \l__chemmacros_nmr_parse_bool
{ \chemmacros_formula:V \g__chemmacros_nmr_element_coupled_tl }
{ \g__chemmacros_nmr_element_coupled_tl }
}
\tl_use:N \l__chemmacros_nmr_element_method_connector_tl
\tl_use:N \l__chemmacros_nmr_method_tl
\group_end:
}
\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
\chemmacros_define_keys:nn {spectroscopy}
{
unit .tl_set:N = \l__chemmacros_nmr_unit_tl ,
unit .default:n = \mega\hertz ,
nucleus .code:n =
{ \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
nucleus .default:n = {1,H} ,
format .tl_set:N = \l__chemmacros_nmr_format_tl ,
method .tl_set:N = \l__chemmacros_nmr_method_tl ,
connector .tl_set:N = \l__chemmacros_nmr_element_method_connector_tl ,
pos-number .choice: ,
pos-number / sub .code:n =
\tl_set:Nn \l__chemmacros_nmr_position_tl {_}
\bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
pos-number / super .code:n =
\tl_set:Nn \l__chemmacros_nmr_position_tl {^}
\bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
pos-number / side .code:n =
\tl_set:Nn \l__chemmacros_nmr_position_tl {-}
\bool_set_true:N \l__chemmacros_nmr_position_side_bool ,
pos-number / .initial:n = side ,
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 ,
atom-number-space .skip_set:N = \l__chemmacros_nmr_space_skip ,
coupling-pos-cs .code:n =
\cs_set_eq:NN \__chemmacros_nmr_position:n #1 ,
parse .bool_set:N = \l__chemmacros_nmr_parse_bool ,
delta .code:n =
\tl_set:Nn \l__chemmacros_nmr_delta_tl {\,#1} ,
list .bool_set:N = \l__chemmacros_nmr_list_bool ,
list .default:n = true ,
list-setup .tl_set:N = \l__chemmacros_nmr_list_setup_tl ,
use-equal .bool_set:N = \l__chemmacros_nmr_use_equal_bool ,
use-equal .default:n = true
}
\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2
{
\cs_if_exist:NTF #1
{
\RenewDocumentCommand #1 {s}
{ \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
}
{
\NewDocumentCommand #1 {s}
{ \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
}
}
\NewChemMacroset {NMR} {mm}
{ \chemmacros_define_nmr:Nn #1 {#2} }
\NewDocumentCommand \NMR { sG{}D(){}O{} }
{
\IfBooleanTF {#1}
{ \chemmacros_nmr:nnnn {*} {#2} {#3} {#4} }
{ \chemmacros_nmr:nnnn { } {#2} {#3} {#4} }
}
\hook_gput_code:nnn {begindocument} {chemmacros}
{
% \NMR{<num>,<elem>}(<num>,<unit>)[<solvent>] ALL arguments are optional
% \NMR* same but without ": $\delta$" at end
\cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4
{
\bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: }
\group_begin:
\mode_leave_vertical:
\bool_set_false:N \l__chemmacros_nmr_frequency_bool
\bool_set_false:N \l__chemmacros_nmr_solvent_bool
\tl_if_empty:nF {#3}
{ \bool_set_true:N \l__chemmacros_nmr_frequency_bool }
\tl_if_empty:nF {#4}
{ \bool_set_true:N \l__chemmacros_nmr_solvent_bool }
\bool_lazy_or:nnT
{ \l__chemmacros_nmr_frequency_bool }
{ \l__chemmacros_nmr_solvent_bool }
{ \bool_set_true:N \l__chemmacros_nmr_delimiters_bool }
\bool_lazy_and:nnT
{ \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_formula: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
{ \chemmacros_formula:n {#4} }
{#4}
}
\bool_if:NT \l__chemmacros_nmr_delimiters_bool
{)}
\tl_if_blank:nT {#1} {:}
\group_end:
\tl_if_blank:nT {#1}
{
\tl_use:N \c_space_tl
\c_math_toggle_token
\delta
\c_math_toggle_token
\l__chemmacros_nmr_delta_tl
\bool_if:NT \l__chemmacros_nmr_use_equal_bool {~=}
}
}
\group_end:
}
}
\NewDocumentCommand \chemmacros_data:w { smo }
{
\bool_if:NT \l__chemmacros_nmr_list_bool { \item }
{
\tl_use:N \l__chemmacros_nmr_format_tl #2
\IfNoValueF {#3} { ~ ( #3 ) }
\IfBooleanT {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } }
}
\IfBooleanF {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } }
}
\cs_new_protected:Npn \chemmacros_val:n #1
{
\tl_if_in:nnTF {#1} {--}
{ \chemmacros_val_aux:w #1 \q_nil }
{ \num {#1} }
}
\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil
{ \numrange {#1} {#2} }
\NewDocumentEnvironment {experimental} {o}
{
\group_begin:
\IfNoValueF {#1} { \chemmacros_set_keys:nn {spectroscopy} {#1} }
\bool_set_true:N \l__chemmacros_nmr_inner_bool
\cs_set_eq:NN \# \chemmacros_nmr_number:n
\cs_set_eq:NN \pos \chemmacros_nmr_position:n
\cs_set_eq:NN \J \chemmacros_nmr_coupling:w
\cs_set_eq:NN \data \chemmacros_data:w
\cs_set_eq:NN \val \chemmacros_val:n
\bool_if:NT \l__chemmacros_nmr_list_bool
{ \list {} { \l__chemmacros_nmr_list_setup_tl } }
}
{
\bool_if:NT \l__chemmacros_nmr_list_bool
{ \endlist }
\group_end:
\chemmacros_ignore_spaces:
}
\cs_new_protected:Npn \chemmacros_nmr_number:n #1
{
\__chemmacros_nmr_number:n {#1}
\chemmacros_skip_nobreak:N \l__chemmacros_nmr_space_skip
\chemmacros_formula:V \g__chemmacros_nmr_element_tl
}
\cs_new_protected:Npn \chemmacros_nmr_position:n #1
{
\chemmacros_formula:e
{
\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
{
\l__chemmacros_nmr_coupling_nuclei_pre_tl
\chemmacros_formula:n {#2}
\l__chemmacros_nmr_coupling_nuclei_post_tl
}
}
}
{
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
{
\l__chemmacros_nmr_coupling_nuclei_pre_tl
\chemmacros_formula: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 = \qtylist {#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 \qtylist {#1} { \l__chemmacros_nmr_coupling_unit_tl }
\c_math_toggle_token
\group_end:
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{thermodynamics}{2021/07/24 thermodynamics}
\RequirePackage {siunitx}
\tl_new:N \l__chemmacros_state_pre_tl
\tl_new:N \l__chemmacros_state_post_tl
\tl_new:N \l__chemmacros_state_sp_left_tl
\tl_new:N \l__chemmacros_state_sb_left_tl
\tl_new:N \l__chemmacros_state_sp_right_tl
\tl_new:N \l__chemmacros_state_sb_right_tl
\tl_new:N \l__chemmacros_state_sb_pos_tl
\tl_new:N \l__chemmacros_state_symbol_tl
\tl_new:N \l__chemmacros_state_unit_tl
\tl_set:Nn \l__chemmacros_state_pre_tl { \changestate }
\tl_set:Nn \l__chemmacros_state_sp_right_tl { \standardstate }
\tl_set:Nn \l__chemmacros_state_sb_pos_tl {left}
\chemmacros_define_keys:nn {thermodynamics}
{
pre .tl_set:N = \l__chemmacros_state_pre_tl ,
post .tl_set:N = \l__chemmacros_state_post_tl ,
superscript-left .tl_set:N = \l__chemmacros_state_sp_left_tl ,
superscript-right .tl_set:N = \l__chemmacros_state_sp_right_tl ,
superscript .meta:n = { superscript-right = #1 } ,
subscript-left .tl_set:N = \l__chemmacros_state_sb_left_tl ,
subscript-right .tl_set:N = \l__chemmacros_state_sb_right_tl ,
subscript .meta:n = { subscript-left = #1 } ,
unit .tl_set:N = \l__chemmacros_state_unit_tl ,
unit .groups:n = {variables}
}
\cs_new_protected:Npn \chemmacros_state:nnnnnn #1#2#3#4#5#6
{
\group_begin:
\chemmacros_set_keys:ne {thermodynamics}
{
\exp_not:n {#1} ,
\tl_if_novalue:nF {#2} { subscript-left = \exp_not:n {#2} , }
\tl_if_novalue:nF {#3} { superscript-left = \exp_not:n {#3} , }
\tl_if_novalue:nF {#5} { subscript-right = \exp_not:n {#5} , }
\tl_if_novalue:nF {#6} { superscript-right = \exp_not:n {#6} }
}
\ensuremath
{
\chemmacros_text:V \l__chemmacros_state_pre_tl
\c_math_superscript_token
{ \chemmacros_text:V \l__chemmacros_state_sp_left_tl }
\c_math_subscript_token
{ \chemmacros_text:V \l__chemmacros_state_sb_left_tl }
#4
\c_math_superscript_token
{ \chemmacros_text:V \l__chemmacros_state_sp_right_tl }
\c_math_subscript_token
{ \chemmacros_text:V \l__chemmacros_state_sb_right_tl }
\chemmacros_text:V \l__chemmacros_state_post_tl
}
\group_end:
}
\cs_generate_variant:Nn \chemmacros_state:nnnnnn {nVVVVV}
\exp_args:NNe
\NewDocumentCommand \state { O{}e{\char_generate:nn {`_}{8}^}me{\char_generate:nn {`_}{8}^} }
{ \use:c {chemmacros_state:nnnnnn} {#1} {#2} {#3} {#4} {#5} {#6} }
\cs_new_protected:Npn \chemmacros_declare_state:Nn #1#2
{
\chemmacros_define_keys:xn
{thermodynamics/\chemmacros_remove_backslash:N #1}
{
pre .meta:nn = {chemmacros/thermodynamics} { pre = ##1 } ,
post .meta:nn = {chemmacros/thermodynamics} { post = ##1 } ,
superscript-left .meta:nn = {chemmacros/thermodynamics} { superscript-left = ##1 } ,
superscript-right .meta:nn = {chemmacros/thermodynamics} { superscript-right = ##1 } ,
superscript .meta:n = { superscript-right = ##1 } ,
subscript-left .meta:nn = {chemmacros/thermodynamics} { subscript-left = ##1 } ,
subscript-right .meta:nn = {chemmacros/thermodynamics} { subscript-right = ##1 } ,
subscript .meta:n = { subscript-left = ##1 } ,
subscript-pos .choices:nn =
{ left , right }
{ \tl_set_eq:NN \l__chemmacros_state_sb_pos_tl \l_keys_choice_tl } ,
symbol .tl_set:N = \l__chemmacros_state_symbol_tl ,
unit .tl_set:N = \l__chemmacros_state_unit_tl
}
\DeclareDocumentCommand #1 { sO{}D(){}m }
{
\group_begin:
\chemmacros_set_keys:en
{thermodynamics/\chemmacros_remove_backslash:N #1}
{#2}
\tl_if_blank:nF {##3}
{
\chemmacros_set_keys:ne {thermodynamics}
{ subscript-\l__chemmacros_state_sb_pos_tl = \exp_not:n {##3} }
}
\ensuremath
{
\chemmacros_state:nVVVVV
{##2}
\c_novalue_tl
\c_novalue_tl
\l__chemmacros_state_symbol_tl
\c_novalue_tl
\c_novalue_tl
\chemmacros_set_keys_groups:nnn {thermodynamics} {variables} {##2}
\IfBooleanF {##1} { = \qty {##4} { \l__chemmacros_state_unit_tl } }
}
\group_end:
}
}
\NewChemMacroset {State} {mm}
{ \chemmacros_declare_state:Nn #1 {#2} }
% --------------------------------------------------------------------------
% predefined:
\NewChemState \enthalpy { symbol = H , unit = \kilo\joule\per\mole }
\NewChemState \entropy { symbol = S , unit = \joule\per\kelvin\per\mole , pre = }
\NewChemState \gibbs { symbol = G , unit = \kilo\joule\per\mole }
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{units}{2022/01/16 chemical units}
\RequirePackage{siunitx}
% --------------------------------------------------------------------------
\DeclareSIUnit \angstrom {\SIUnitSymbolAngstrom}
\DeclareSIUnit \atm {atm}
\DeclareSIUnit \atmosphere {atm}
\DeclareSIUnit \atomicmassunit {u}
\DeclareSIUnit \bar {bar}
\DeclareSIUnit \calory {cal}
\DeclareSIUnit \cal {cal}
\DeclareSIUnit \elementarycharge {\text{\ensuremath{e}}}
\DeclareSIUnit \mmHg {mmHg}
\DeclareSIUnit \moLar {\mole\per\liter}
\DeclareSIUnit \MolMass {\gram\per\mole}
\DeclareSIUnit \normal {\textsc{n}}
\DeclareSIUnit \torr {Torr}
\hook_gput_code:nnn {begindocument/before} {chemmacros}
{
\chemmacros_if_package_loaded:nF {chemstyle}
{
\DeclareSIUnit {\cmc } {\cubic\centi\metre}
\DeclareSIUnit {\molar} {\mole\per\cubic\deci\metre}
\DeclareSIUnit {\Molar} {\textsc{m}}
}
}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{reactants}{2021/07/24 typeset reactants and data}
% idea and main development of this module: Sonja K.
\RequirePackage {chemnum}
\cs_generate_variant:Nn \chemnum_cmpd:nnnn {nnne}
\cs_generate_variant:Nn \chemnum_init:nn {ne}
\cs_generate_variant:Nn \chemnum_get_subcompound:nn {nV}
% --------------------------------------------------------------------------
\msg_new:nnn {chemmacros} {reactant-name}
{
The~ reactant~ `#1'~ has~ been~ defined~ without~ a~ name!~
\msg_line_context:
}
\msg_new:nnn {chemmacros} {undefined-key}
{
The~ reactant~ key~ `#1'~ has~ not~ been~ defined~ using~
\token_to_str:N \DeclareChemReactant \c_space_tl \msg_line_context:
}
\msg_new:nnn {chemmacros} {double-defined-key}
{
The~ reactant~ key~ `#1'~ has~ already~ been~ defined~ using~
\token_to_str:N \DeclareChemReactant \c_space_tl \msg_line_context:
}
\msg_new:nnn {chemmacros} {double-defined-key-acronym}
{
The~ reactant~ key~ `#1'~ has~ already~ been~ defined~ using~
\token_to_str:N \DeclareAcronym \c_space_tl \msg_line_context:
}
\msg_new:nnn {chemmacros} {incompatible-equivalents}
{
Incompatible~ options~ `equivalents=false'~ and~ `main=equiv'~ detected.~
`equivalents=false'~ will~ be~ ignored~ \msg_line_context:
}
\msg_new:nnn {chemmacros} {acronym-support}
{
\token_to_str:N #1 is~ only~ available~ when~ setting~ the~
`acronym-support'~ option~ accordingly~ \msg_line_context:
}
\msg_new:nnn {chemmacros} {missing-printreactants-style}
{
\token_to_str:N \printreactants \c_space_tl\token_to_str:N was~ used~ without~ a~
`printreactants-style'~ option,~ thus~ no~ list~ is~ printed~ \msg_line_context:
}
\msg_new:nnn {chemmacros} {package-not-loaded}
{ The~ command~ \token_to_str:N #1 requires~ the~ package~ `#2'. }
% --------------------------------------------------------------------------
\seq_new:N \l__chemmacros_reactants_tmpa_seq
\bool_new:N \l__chemmacros_reactants_switch_bool
\bool_new:N \l__chemmacros_reactants_initiate_bool
\bool_new:N \l__chemmacros_reactants_equivalents_bool
\bool_new:N \l__chemmacros_reactants_nmo_bool
\bool_new:N \l__chemmacros_reactants_mno_bool
\bool_new:N \l__chemmacros_reactants_mon_bool
\bool_new:N \l__chemmacros_reactants_snm_bool
\bool_new:N \l__chemmacros_reactants_smn_bool
\bool_new:N \l__chemmacros_reactants_acronym_support_bool
\bool_new:N \l__chemmacros_reactants_printreactants_style_bool
\str_new:N \l__chemmacros_reactants_acronym_support_str
\str_new:N \l__chemmacros_reactants_printreactants_style_str
\str_new:N \l__chemmacros_reactants_main_str
\str_new:N \l__chemmacros_reactants_name_str
\tl_new:N \l__chemmacros_mass_unit_tl
\tl_new:N \l__chemmacros_volume_unit_tl
\tl_new:N \l__chemmacros_amount_unit_tl
\tl_new:N \l__chemmacros_concentration_unit_tl
\tl_new:N \l__chemmacros_equiv_unit_tl
\tl_new:N \l__chemmacros_fraction_unit_tl
\tl_new:N \l__chemmacros_purity_unit_tl
\tl_new:N \l__chemmacros_solution_name_tl
\chemmacros_define_keys:nn {reactants}
{
mass-unit .tl_set:N = \l__chemmacros_mass_unit_tl ,
mass-unit .initial:n = \gram ,
%%
volume-unit .tl_set:N = \l__chemmacros_volume_unit_tl ,
volume-unit .initial:n = \milli\liter ,
%%
amount-unit .tl_set:N = \l__chemmacros_amount_unit_tl ,
amount-unit .initial:n = \milli\mole ,
%%
concentration-unit .tl_set:N = \l__chemmacros_concentration_unit_tl ,
concentration-unit .initial:n = \Molar ,
%%
equiv-unit .tl_set:N = \l__chemmacros_equiv_unit_tl ,
equiv-unit .initial:n = eq ,
%%
fraction-unit .tl_set:N = \l__chemmacros_fraction_unit_tl ,
fraction-unit .initial:n = w/w \percent ,
%%
purity-unit .tl_set:N = \l__chemmacros_purity_unit_tl ,
purity-unit .initial:n = \percent ,
%%
solution-name .tl_set:N = \l__chemmacros_solution_name_tl ,
solution-name .initial:n = \chemmacros_translate:n {solution} ,
%%
switch .bool_set:N = \l__chemmacros_reactants_switch_bool ,
switch .initial:n = false ,
%%
initiate .bool_set:N = \l__chemmacros_reactants_initiate_bool ,
initiate .initial:n = false ,
%%
equivalents .bool_set_inverse:N = \l__chemmacros_reactants_equivalents_bool ,
equivalents .initial:n = true,
%%
reactant-output-style .choice: ,
reactant-output-style / name-main-other .code:n =
\bool_set_true:N \l__chemmacros_reactants_nmo_bool
\bool_set_false:N \l__chemmacros_reactants_mno_bool
\bool_set_false:N \l__chemmacros_reactants_mon_bool ,
reactant-output-style / main-name-other .code:n =
\bool_set_false:N \l__chemmacros_reactants_nmo_bool
\bool_set_true:N \l__chemmacros_reactants_mno_bool
\bool_set_false:N \l__chemmacros_reactants_mon_bool ,
reactant-output-style / main-other-name .code:n =
\bool_set_false:N \l__chemmacros_reactants_nmo_bool
\bool_set_false:N \l__chemmacros_reactants_mno_bool
\bool_set_true:N \l__chemmacros_reactants_mon_bool ,
reactant-output-style .initial:n = name-main-other ,
%%
solvent-output-style .choice: ,
solvent-output-style / main-name .code:n =
\bool_set_false:N \l__chemmacros_reactants_snm_bool
\bool_set_true:N \l__chemmacros_reactants_smn_bool ,
solvent-output-style / name-main .code:n =
\bool_set_true:N \l__chemmacros_reactants_snm_bool
\bool_set_false:N \l__chemmacros_reactants_smn_bool ,
solvent-output-style .initial:n = main-name ,
%%
main .choice: ,
main / amount .code:n =
\str_set:Nn \l__chemmacros_reactants_main_str {amount} ,
main / equiv .code:n =
\str_set:Nn \l__chemmacros_reactants_main_str {equiv} ,
main / default .code:n =
\str_set:Nn \l__chemmacros_reactants_main_str {default} ,
main .initial:n = default ,
%%
acronym-support .choice: ,
acronym-support / glossaries-extra .code:n =
\bool_set_true:N \l__chemmacros_reactants_acronym_support_bool
\str_set:Nn \l__chemmacros_reactants_acronym_support_str {glossaries}
\RequirePackage [acronyms] {glossaries-extra} ,
acronym-support / acro .code:n =
\bool_set_true:N \l__chemmacros_reactants_acronym_support_bool
\str_set:Nn \l__chemmacros_reactants_acronym_support_str {acro}
\RequirePackage {acro} ,
acronym-support / none .code:n =
\bool_set_false:N \l__chemmacros_reactants_acronym_support_bool
\str_clear:N \l__chemmacros_reactants_acronym_support_str ,
acronym-support .initial:n = none ,
%%
printreactants-style .choice: ,
printreactants-style / xltabular .code:n =
\bool_set_true:N \l__chemmacros_reactants_printreactants_style_bool
\str_set:Nn \l__chemmacros_reactants_printreactants_style_str {xltabular}
\RequirePackage {xltabular} ,
printreactants-style / longtable .code:n =
\bool_set_true:N \l__chemmacros_reactants_printreactants_style_bool
\str_set:Nn \l__chemmacros_reactants_printreactants_style_str {longtable}
\RequirePackage {longtable} ,
printreactants-style / none .code:n =
\bool_set_false:N \l__chemmacros_reactants_printreactants_style_bool
\str_clear:N \l__chemmacros_reactants_printreactants_style_str ,
printreactants-style .initial:n = none
}
% --------------------------------------------------------------------------
% #1: key
% #2: properties
\NewDocumentCommand \DeclareChemReactant {mm}
{ \chemmacros_declare_reactant:nn {#1} {#2} }
% #1: key
% #2: properties
\cs_new_protected:Npn \chemmacros_declare_reactant:nn #1#2
{
\cs_if_exist:cT
{l__chemmacros_reactants_#1_prop}
{\msg_error:nnn {chemmacros} {double-defined-key} {#1} }
\prop_new:c {l__chemmacros_reactants_#1_prop}
\__chemmacros_reactants_set_properties:nn {#1} {#2}
% check if name given:
\__chemmacros_reactants_if_property:nnF {#1} {name}
{ \msg_error:nnn {chemmacros} {reactant-name} {#1} }
% check if number given; else use key:
\__chemmacros_reactants_if_property:nnF {#1} {number}
{ \__chemmacros_reactants_set_properties:nn {#1} { number = #1 } }
\bool_if:NT \l__chemmacros_reactants_initiate_bool
{
\hook_gput_code:nnn {begindocument} {chemmacros}
{ \chemnum_init:ne {} { \__chemmacros_reactants_item:nn {#1} {number} } }
}
\bool_if:NT \l__chemmacros_reactants_acronym_support_bool
{
\str_case:Vn \l__chemmacros_reactants_acronym_support_str
{
{glossaries}
{
\chemmacros_if_package_loaded:nTF {glossaries-extra}
{
\__chemmacros_reactants_if_property:nnT {#1} {short}
{
\exp_args:Nnxx
\newacronym
{#1}
{ \__chemmacros_reactants_item:nn {#1} {short} }
{ \__chemmacros_reactants_item:nn {#1} {name} }
}
}
{
\msg_error:nnnn
{chemmacros}
{package-not-loaded}
{ \printreactants }
{glossaries-extra}
}
}
{acro}
{
\__chemmacros_reactants_if_property:nnT {#1} {short}
{
\chemmacros_if_package_loaded:nTF {acro}
{
\acro_if_defined:nT {#1}
{ \msg_error:nnn {chemmacros} {double-defined-key-acronym} {#1} }
\exp_args:Nnx
\DeclareAcronym {#1} {
short = \__chemmacros_reactants_item:nn {#1} {short} ,
long = \__chemmacros_reactants_item:nn {#1} {name}
}
}
{
\msg_error:nnnn
{chemmacros}
{package-not-loaded}
{ \printreactants }
{acro}
}
}
}
}
}
}
% #1: key
% #2: properties
\cs_new_protected:Npn \__chemmacros_reactants_set_properties:nn #1#2
{
\cs_set_protected:Npn \__chemmacros_reactants_property:nn ##1##2
{
\str_case:nnF {##1}
{ {name} { \__chemmacros_reactants_put:nnn {#1} {##1} {##2} } }
{ \__chemmacros_reactants_put:nnn {#1} {##1} {##2} }
}
\cs_set_protected:Npn \__chemmacros_reactants_property:n ##1
{ \__chemmacros_reactants_put:nnn {#1} {##1} {} }
\keyval_parse:NNn
\__chemmacros_reactants_property:n
\__chemmacros_reactants_property:nn
{#2}
}
% #1: key
% #2: property
\prg_new_conditional:Npnn \__chemmacros_reactants_if_property:nn #1#2 {p,T,F,TF}
{
\prop_if_in:cnTF {l__chemmacros_reactants_#1_prop} {#2}
{ \prg_return_true: }
{ \prg_return_false: }
}
% #1: key
% #2: property
\cs_new:Npn \__chemmacros_reactants_item:nn #1#2
{ \prop_item:cn {l__chemmacros_reactants_#1_prop} {#2} }
% #1: key
% #2: property
% #3: value
\cs_new_protected:Npn \__chemmacros_reactants_put:nnn #1#2#3
{ \prop_put:cnn {l__chemmacros_reactants_#1_prop} {#2} {#3} }
% --------------------------------------------------------------------------
% #1: boolean > no name
% #2: boolean: if true, allow no properties and use cmpd+
% #3: properties and options
% #4: key
\NewDocumentCommand \reactant {st+O{}m}
{
\group_begin:
\str_set:Nn \l__chemmacros_reactants_name_str {regular}
\chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
\group_end:
}
% #1: boolean > no name
% #2: boolean: if true, allow no properties and use cmpd+
% #3: properties and options
% #4: key
\NewDocumentCommand \reactants {st+O{}m}
{
\group_begin:
\bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
{
\str_set:Nn \l__chemmacros_reactants_name_str {short}
\chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
}
{ \msg_error:nnn {chemmacros} {acronym-support} { \reactants } }
\group_end:
}
% #1: boolean > no name
% #2: boolean: if true, allow no properties and use cmpd+
% #3: properties and options
% #4: key
\NewDocumentCommand \reactantl {st+O{}m}
{
\group_begin:
\bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
{
\str_set:Nn \l__chemmacros_reactants_name_str {long}
\chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
}
{ \msg_error:nnn {chemmacros} {acronym-support} { \reactantl } }
\group_end:
}
% #1: boolean > no name
% #2: boolean: if true, allow no properties and use cmpd+
% #3: properties and options
% #4: key
\NewDocumentCommand \Reactant {st+O{}m}
{
\group_begin:
\str_set:Nn \l__chemmacros_reactants_name_str {upper}
\chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
\group_end:
}
% #1: boolean > no name
% #2: boolean: if true, allow no properties and use cmpd+
% #3: properties and options
% #4: key
\cs_new_protected:Npn \chemmacros_reactant:nnnn #1#2#3#4
{
\group_begin:
\bool_if:NT \l__chemmacros_reactants_nmo_bool
{
\__chemmacros_reactants_set_properties:nn {#4} {#3}
% name:
\chemmacros_reactants_name:nnnn {#1} {#3} {#4} {#2}
\chemmacros_reactants_if_any:nT {#4} {~(}
% main:
\__chemmacros_reactants_mainproperty:nn {#3} {#4}
\bool_lazy_and:nnT
{ \chemmacros_reactants_if_main_p:n {#4} }
{ \chemmacros_reactants_if_other_p:n {#4} }
{,~}
% others:
\chemmacros_reactants_properties:nn {#3} {#4}
\chemmacros_reactants_if_any:nT {#4} {)}
}
\bool_if:NT \l__chemmacros_reactants_mno_bool
{
\__chemmacros_reactants_set_properties:nn {#4} {#3}
% main:
\__chemmacros_reactants_mainproperty:nn {#3} {#4}
\chemmacros_reactants_if_main:nT {#4} {~}
% name:
\chemmacros_reactants_name:nnnn {#1} {#3} {#4} {#2}
% others:
\chemmacros_reactants_if_other:nT {#4} {~(}
\chemmacros_reactants_properties:nn {#3} {#4}
\chemmacros_reactants_if_other:nT {#4} {)}
}
\bool_if:NT \l__chemmacros_reactants_mon_bool
{
\__chemmacros_reactants_set_properties:nn {#4} {#3}
% main:
\__chemmacros_reactants_mainproperty:nn {#3} {#4}
\chemmacros_reactants_if_main:nT {#4} {~}
% others:
\chemmacros_reactants_if_other:nT {#4} {(}
\chemmacros_reactants_properties:nn {#3} {#4}
\chemmacros_reactants_if_other:nT {#4} {)~}
% name
\chemmacros_reactants_name:nnnn {#1} {#3} {#4} {#2}
}
\group_end:
}
% #1: key
\prg_new_conditional:Npnn \chemmacros_reactants_if_main:n #1 {p,T,F,TF}
{
\bool_lazy_or:nnTF
{ \__chemmacros_reactants_if_property_p:nn {#1} {mass} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {volume} }
{ \prg_return_true: }
{
\str_case:VnF \l__chemmacros_reactants_main_str
{
{amount} {
\__chemmacros_reactants_if_property:nnTF {#1} {amount}
{ \prg_return_true: }
{ \prg_return_false: }
}
{equiv} {
\__chemmacros_reactants_if_property:nnTF {#1} {equiv}
{ \prg_return_true: }
{ \prg_return_false: }
}
}
{ \prg_return_false: }
}
}
% #1: key
\prg_new_conditional:Npnn \chemmacros_reactants_if_other:n #1 {p,T,F,TF}
{
\bool_lazy_any:nTF
{
{ \__chemmacros_reactants_if_property_p:nn {#1} {fraction} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {purity} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {concentration} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {solvent} }
}
{ \prg_return_true: }
{
\str_case:VnF \l__chemmacros_reactants_main_str
{
{default} {
\bool_lazy_or:nnTF
{ \__chemmacros_reactants_if_property_p:nn {#1} {amount} }
{
\bool_lazy_and_p:nn
{ \__chemmacros_reactants_if_property_p:nn {#1} {equiv} }
{ !\l__chemmacros_reactants_equivalents_bool }
}
{ \prg_return_true: }
{ \prg_return_false: }
}
{amount} {
\bool_if:NTF \l__chemmacros_reactants_equivalents_bool
{ \prg_return_false: }
{
\__chemmacros_reactants_if_property:nnTF {#1} {equiv}
{ \prg_return_true: }
{ \prg_return_false: }
}
}
{equiv} {
\__chemmacros_reactants_if_property:nnTF {#1} {amount}
{ \prg_return_true: }
{ \prg_return_false: }
}
}
{ \prg_return_false: }
}
}
% #1: key
\prg_new_conditional:Npnn \chemmacros_reactants_if_any:n #1 {T,F,TF}
{
\bool_lazy_any:nTF
{
{ \__chemmacros_reactants_if_property_p:nn {#1} {mass} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {volume} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {fraction} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {amount} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {equiv} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {purity} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {concentration} }
{ \__chemmacros_reactants_if_property_p:nn {#1} {solvent} }
}
{ \prg_return_true: }
{ \prg_return_false: }
}
% #1: boolean > no name
% #2: options and keys
% #3: key
% #4: boolean: if true, allow no properties and use cmpd+
\cs_new_protected:Npn \chemmacros_reactants_name:nnnn #1#2#3#4
{
\group_begin:
\keys_set_known:nn {chemmacros/reactants} {#2}
\bool_lazy_or:nnT
{ \bool_lazy_and_p:nn {#1} { !\l__chemmacros_reactants_switch_bool } }
{ !#1 }
{
\str_case:Vn \l__chemmacros_reactants_name_str
{
{regular}
{ \__chemmacros_reactants_item:nn {#3} {name} }
{upper}
{ \__chemmacros_reactants_item:nn {#3} {upper-name} }
{short}
{
\str_case:Vn \l__chemmacros_reactants_acronym_support_str
{
{glossaries} { \glsxtrshort {#3} }
{acro} { \acs {#3} }
}
}
{long}
{
\str_case:Vn \l__chemmacros_reactants_acronym_support_str
{
{glossaries} { \glsxtrlong {#3} }
{acro} { \acl {#3} }
}
}
}
}
\bool_if:nF {#1} { \nobreakspace }
\bool_lazy_or:nnT
{ \bool_lazy_and_p:nn {#1} { \l__chemmacros_reactants_switch_bool } }
{ !#1 }
{
\chemnum_cmpd:nnne
{ \c_false_bool }
{#4}
{ }
{ \__chemmacros_reactants_item:nn {#3} {number} }
% what is this for?
% it causes problems when #3 is a combination of main and sub:
% \bool_if:nF {#4}
% {
% \chemnum_compound_if_initiated:nF {#3}
% { \msg_warning:nnn {chemmacros} {undefined-key} {#3} }
% }
}
\group_end:
}
% #1: options and properties
% #2: key
\cs_new_protected:Npn \chemmacros_reactants_properties:nn #1#2
{
\group_begin:
\seq_clear:N \l__chemmacros_tmpa_seq
\__chemmacros_reactants_set_properties:nn {#2} {#1}
\keys_set_known:nn {chemmacros/reactants} {#1}
\bool_lazy_any:nT
{
{ \__chemmacros_reactants_if_property_p:nn {#2} {mass} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {volume} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {fraction} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {amount} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {equiv} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {purity} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {concentration} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {solvent} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {fraction-unit} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {amount-unit} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {equiv-unit} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {purity-unit} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {concentration-unit} }
}
{
\__chemmacros_reactants_change_unit:nnN
{#2}
{fraction-unit}
\l__chemmacros_fraction_unit_tl
\__chemmacros_reactants_change_unit:nnN
{#2}
{amount-unit}
\l__chemmacros_amount_unit_tl
\bool_if:NF \l__chemmacros_reactants_equivalents_bool
{
\__chemmacros_reactants_change_unit:nnN
{#2}
{equiv-unit}
\l__chemmacros_equiv_unit_tl
}
\__chemmacros_reactants_change_unit:nnN
{#2}
{purity-unit}
\l__chemmacros_purity_unit_tl
\__chemmacros_reactants_change_unit:nnN
{#2}
{concentration-unit}
\l__chemmacros_concentration_unit_tl
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{fraction}
\l__chemmacros_fraction_unit_tl
\str_if_eq:VnF \l__chemmacros_reactants_main_str {amount}
{
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{amount}
\l__chemmacros_amount_unit_tl
}
\bool_if:NTF \l__chemmacros_reactants_equivalents_bool
{
\str_if_eq:VnT \l__chemmacros_reactants_main_str {equiv}
{ \msg_warning:nnn {chemmacros} {incompatible-equivalents} {#1} }
}
{
\str_if_eq:VnF \l__chemmacros_reactants_main_str {equiv}
{
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{equiv}
\l__chemmacros_equiv_unit_tl
}
}
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{purity}
\l__chemmacros_purity_unit_tl
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{concentration}
\l__chemmacros_concentration_unit_tl
\seq_use:Nn \l__chemmacros_tmpa_seq {,~}
\__chemmacros_reactants_add_solvent:Nnn
{#2}
{solvent}
\l__chemmacros_solution_name_tl
}
\group_end:
}
% #1: options and properties
% #2: key
\cs_new_protected:Npn \__chemmacros_reactants_mainproperty:nn #1#2
{
\group_begin:
\seq_clear:N \l__chemmacros_tmpa_seq
\__chemmacros_reactants_set_properties:nn {#2} {#1}
\keys_set_known:nn {chemmacros/reactants} {#1}
\bool_lazy_or:nnT
{ \__chemmacros_reactants_if_property_p:nn {#2} {mass-unit} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {volume-unit} }
{
\__chemmacros_reactants_change_unit:nnN
{#2}
{mass-unit}
\l__chemmacros_mass_unit_tl
\__chemmacros_reactants_change_unit:nnN
{#2}
{volume-unit}
\l__chemmacros_volume_unit_tl
}
\bool_lazy_and:nnT
{ \str_if_eq_p:Vn \l__chemmacros_reactants_main_str {amount} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {amount-unit} }
{
\__chemmacros_reactants_change_unit:nnN
{#2}
{amount-unit}
\l__chemmacros_amount_unit_tl
}
\bool_lazy_and:nnT
{ \str_if_eq_p:Vn \l__chemmacros_reactants_main_str {equiv} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {equiv-unit} }
{
\__chemmacros_reactants_change_unit:nnN
{#2}
{equiv-unit}
\l__chemmacros_equiv_unit_tl
}
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{mass}
\l__chemmacros_mass_unit_tl
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{volume}
\l__chemmacros_volume_unit_tl
\str_if_eq:VnT \l__chemmacros_reactants_main_str {amount}
{
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{amount}
\l__chemmacros_amount_unit_tl
}
\str_if_eq:VnT \l__chemmacros_reactants_main_str {equiv}
{
\__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
{#2}
{equiv}
\l__chemmacros_equiv_unit_tl
}
\seq_if_empty:NF \l__chemmacros_tmpa_seq
{ \seq_use:Nn \l__chemmacros_tmpa_seq {,~} }
\group_end:
}
% #1: seq variable
% #2: key
% #3: property
% #4: unit
\cs_new_protected:Npn \__chemmacros_reactants_add_property:Nnnn #1#2#3#4
{
\__chemmacros_reactants_if_property:nnT {#2} {#3}
{
\seq_put_right:Ne #1
{ \qty { \__chemmacros_reactants_item:nn {#2} {#3} } { \exp_not:n {#4} } }
}
}
\cs_generate_variant:Nn \__chemmacros_reactants_add_property:Nnnn {NnnV}
% #1: key
% #2: property (name of solvent)
% #3: linking text
\cs_new_protected:Npn \__chemmacros_reactants_add_solvent:Nnn #1#2#3
{
\__chemmacros_reactants_if_property:nnT {#1} {#2}
{
\c_space_tl
\l__chemmacros_solution_name_tl
\c_space_tl
\__chemmacros_reactants_item:nn {#1} {#2}
}
}
\cs_generate_variant:Nn \__chemmacros_reactants_add_solvent:Nnn {NnV}
% #1: key
% #2: property
% #3: new unit
\cs_new_protected:Npn \__chemmacros_reactants_change_unit:nnN #1#2#3
{
\__chemmacros_reactants_if_property:nnT {#1} {#2}
{ \prop_get:cnN {l__chemmacros_reactants_#1_prop} {#2} #3 }
}
% #1: properties and options
% #2: key
\NewDocumentCommand \solvent {O{}m}
{
\group_begin:
\str_set:Nn \l__chemmacros_reactants_name_str {regular}
\chemmacros_solvent:nn {#1} {#2}
\group_end:
}
% #1: properties and options
% #2: key
\NewDocumentCommand \solvents {O{}m}
{
\group_begin:
\bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
{
\str_set:Nn \l__chemmacros_reactants_name_str {short}
\chemmacros_solvent:nn {#1} {#2}
}
{ \msg_error:nnn {chemmacros} {acronym-support} { \solvents } }
\group_end:
}
% #1: properties and options
% #2: key
\NewDocumentCommand \solventl {O{}m}
{
\group_begin:
\bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
{
\str_set:Nn \l__chemmacros_reactants_name_str {long}
\chemmacros_solvent:nn {#1} {#2}
}
{ \msg_error:nnn {chemmacros} {acronym-support} { \solventl } }
\group_end:
}
% #1: properties and options
% #2: key
\NewDocumentCommand \Solvent {O{}m}
{
\group_begin:
\str_set:Nn \l__chemmacros_reactants_name_str {upper}
\chemmacros_solvent:nn {#1} {#2}
\group_end:
}
% #1: options and properties
% #3: key
\cs_new_protected:Npn \chemmacros_solvent:nn #1#2
{
\group_begin:
\bool_if:NT \l__chemmacros_reactants_snm_bool
{
\__chemmacros_reactants_set_properties:nn {#2} {#1}
\chemmacros_solvent_name:nn {#1} {#2}
\chemmacros_reactants_if_main:nT {#2} {~(}
\chemmacros_solvent_properties:nn {#1} {#2}
\chemmacros_reactants_if_main:nT {#2} {)}
}
\bool_if:NT \l__chemmacros_reactants_smn_bool
{
\__chemmacros_reactants_set_properties:nn {#2} {#1}
\chemmacros_solvent_properties:nn {#1} {#2}
\chemmacros_reactants_if_main:nT {#2} {~}
\chemmacros_solvent_name:nn {#1} {#2}
}
\group_end:
}
% #1: options and properties
% #3: key
\cs_new_protected:Npn \chemmacros_solvent_properties:nn #1#2
{
\group_begin:
\__chemmacros_reactants_set_properties:nn {#2} {#1}
\keys_set_known:nn {chemmacros/reactants} {#1}
\bool_lazy_or:nnT
{ \__chemmacros_reactants_if_property_p:nn {#2} {volume} }
{ \__chemmacros_reactants_if_property_p:nn {#2} {volume-unit} }
{
\__chemmacros_reactants_change_unit:nnN {#2}
{volume-unit}
\l__chemmacros_volume_unit_tl
\qty
{ \__chemmacros_reactants_item:nn {#2} {volume} }
{ \l__chemmacros_volume_unit_tl }
}
\group_end:
}
% #1: options
% #2: key
\cs_new_protected:Npn \chemmacros_solvent_name:nn #1#2
{
\group_begin:
\keys_set_known:nn {chemmacros/reactants} {#1}
\str_case:Vn \l__chemmacros_reactants_name_str
{
{regular}
{ \__chemmacros_reactants_item:nn {#2} {name} }
{upper}
{ \__chemmacros_reactants_item:nn {#2} {upper-name} }
{short}
{
\str_case:Vn \l__chemmacros_reactants_acronym_support_str
{
{glossaries} { \glsxtrshort {#2} }
{acro} { \acs {#2} }
}
}
{long}
{
\str_case:Vn \l__chemmacros_reactants_acronym_support_str
{
{glossaries} { \glsxtrlong {#2} }
{acro} { \acl {#2} }
}
}
}
\group_end:
}
% --------------------------------------------------------------------------
% #1: full ID
\DeclareExpandableDocumentCommand \reactantplain {m}
{
\chemmacros_if_package_loaded:nF {hyperref}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \reactantplain }
{hyperref}
}
\__chemmacros_reactants_if_property:nnF {#1} {bookmark}
{ \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
\texorpdfstring
{ \__chemmacros_reactants_item:nn {#1} {name} ~ \cmpd+ {#1} }
{ \__chemmacros_reactants_item:nn {#1} {bookmark} \space \cmpdplain {#1} }
}
% #1: full ID
\DeclareExpandableDocumentCommand \Reactantplain {m}
{
\chemmacros_if_package_loaded:nF {hyperref}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \reactantplain }
{hyperref}
}
\__chemmacros_reactants_if_property:nnF {#1} {upper-bookmark}
{ \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
\texorpdfstring
{ \__chemmacros_reactants_item:nn {#1} {upper-name} ~ \cmpd+ {#1} }
{ \__chemmacros_reactants_item:nn {#1} {upper-bookmark} \space \cmpdplain {#1} }
}
% #1: main Id
% #2: sub ID
\DeclareExpandableDocumentCommand \submainreactantplain {mm}
{
\chemmacros_if_package_loaded:nF {hyperref}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \submainreactantplain }
{hyperref}
}
\__chemmacros_reactants_if_property:nnF
{ #1 \l_chemnum_compound_separator_tl #2 }
{bookmark}
{ \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1.#2} }
\texorpdfstring
{
\__chemmacros_reactants_item:nn
{ #1 \l_chemnum_compound_separator_tl #2 }
{name}
\c_space_tl
\cmpd+ {#1.#2}
}
{
\__chemmacros_reactants_item:nn
{ #1 \l_chemnum_compound_separator_tl #2 }
{bookmark}
\space \submaincmpdplain {#1} {#2}
}
}
% #1: main Id
% #2: sub ID
\DeclareExpandableDocumentCommand \Submainreactantplain {mm}
{
\chemmacros_if_package_loaded:nF {hyperref}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \submainreactantplain }
{hyperref}
}
\__chemmacros_reactants_if_property:nnF
{ #1 \l_chemnum_compound_separator_tl #2 }
{upper-bookmark}
{ \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1.#2} }
\texorpdfstring
{
\__chemmacros_reactants_item:nn
{ #1 \l_chemnum_compound_separator_tl #2 }
{upper-name}
\c_space_tl
\cmpd+ {#1.#2}
}
{
\__chemmacros_reactants_item:nn
{ #1 \l_chemnum_compound_separator_tl #2 }
{upper-bookmark}
\space \submaincmpdplain {#1} {#2}
}
}
% #1: full ID
\DeclareExpandableDocumentCommand \solventplain {m}
{
\chemmacros_if_package_loaded:nF {hyperref}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \solventplain }
{hyperref}
}
\__chemmacros_reactants_if_property:nnF {#1} {bookmark}
{ \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
\texorpdfstring
{ \__chemmacros_reactants_item:nn {#1} {name} ~ }
{ \__chemmacros_reactants_item:nn {#1} {bookmark} ~ }
}
% #1: full ID
\DeclareExpandableDocumentCommand \Solventplain {m}
{
\chemmacros_if_package_loaded:nF {hyperref}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \solventplain }
{hyperref}
}
\__chemmacros_reactants_if_property:nnF {#1} {upper-bookmark}
{ \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
\texorpdfstring
{ \__chemmacros_reactants_item:nn {#1} {upper-name} ~ }
{ \__chemmacros_reactants_item:nn {#1} {upper-bookmark} ~ }
}
% --------------------------------------------------------------------------
% #1: star: include ID in table
\NewDocumentCommand \printreactants {s}
{
\group_begin:
\chemmacros_set_keys:nn {reactants} { switch = false }
\int_step_variable:nNn
{ \seq_count:N \g_chemnum_initiated_compounds_seq }
\l__chemmacros_reactants_tmpa_tl
{
\seq_put_right:Nx
\l__chemmacros_reactants_tmpa_seq
{
\chemnum_cmpd:nnne { \c_false_bool } { \c_true_bool } {}
{
\seq_item:NV
\g_chemnum_initiated_compounds_seq
\l__chemmacros_reactants_tmpa_tl
}
&
\bool_if:nT {#1}
{
\seq_item:NV
\g_chemnum_initiated_compounds_seq
\l__chemmacros_reactants_tmpa_tl
&
}
% TODO: expl3-command ??
\solvent
{
\seq_item:NV
\g_chemnum_initiated_compounds_seq
\l__chemmacros_reactants_tmpa_tl
}
\tabularnewline
}
\tl_set:Nx
\l__chemmacros_reactants_tmpb_tl
{
\seq_item:NV
\g_chemnum_initiated_compounds_seq
\l__chemmacros_reactants_tmpa_tl
}
\chemmacros_reactants_list_subreactant:Vn
\l__chemmacros_reactants_tmpb_tl
{#1}
}
% TODO: longtable ?
% table customizable?
% first draft of two styles
\par
\noindent
\bool_if:NTF \l__chemmacros_reactants_printreactants_style_bool
{
\str_case:Vn \l__chemmacros_reactants_printreactants_style_str
{
{xltabular}
{
\chemmacros_if_package_loaded:nTF {xltabular}
{
\bool_if:nTF {#1}
{
\begin {xltabular}
{ \textwidth }
{ @{}ll>{\raggedright\arraybackslash}X@{} }
}
{
\begin {xltabular}
{ \textwidth }
{ @{}l>{\raggedright\arraybackslash}X@{} }
}
\seq_use:Nn \l__chemmacros_reactants_tmpa_seq { }
\end{xltabular}
}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \printreactants }
{xltabular}
}
}
{longtable}
{
\chemmacros_if_package_loaded:nTF {longtable}
{
\bool_if:nTF {#1}
{
\begin {longtable}[l]
{ @{}ll>{\raggedright\arraybackslash}p{0.6\textwidth}@{} }
}
{
\begin {longtable}[l]
{ @{}l>{\raggedright\arraybackslash}p{0.9\textwidth}@{} }
}
\seq_use:Nn \l__chemmacros_reactants_tmpa_seq { }
\end{longtable}
}
{
\msg_expandable_error:nnnn
{chemmacros}
{package-not-loaded}
{ \printreactants }
{longtable}
}
}
}
}
{ \msg_warning:nn {chemmacros} {missing-printreactants-style} }
\group_end:
}
% #1: full ID
% #2: star, include ID in table
\cs_new_protected:Npn \chemmacros_reactants_list_subreactant:nn #1#2
{
\chemnum_if_subcompounds:nT {#1}
{
\int_step_variable:nNn
{ \chemnum_count_subcompounds:n {#1} }
\l__chemmacros_reactants_tmpa_tl
{
\seq_put_right:Nx
\l__chemmacros_reactants_tmpa_seq
{
\chemnum_cmpd:nnne { \c_false_bool } { \c_true_bool } {}
{
\exp_not:n {#1}
\exp_not:V \l_chemnum_compound_separator_tl
\chemnum_get_subcompound:nV
{#1}
\l__chemmacros_reactants_tmpa_tl
}
&
\bool_if:nT {#2}
{
#1
\l_chemnum_compound_separator_tl
\chemnum_get_subcompound:nV
{#1}
\l__chemmacros_reactants_tmpa_tl
&
}
% TODO: expl3-command ??
\solvent
{
#1
\l_chemnum_compound_separator_tl
\chemnum_get_subcompound:nV
{#1}
\l__chemmacros_reactants_tmpa_tl
}
\tabularnewline
}
}
}
}
\cs_generate_variant:Nn \chemmacros_reactants_list_subreactant:nn {V}
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{translations}{2022/02/24 translations for defined keys at one place}
\chemmacros_add_translations:nn {fallback} {
phase-sld = s ,
phase-lqd = l ,
phase-gas = g ,
phase-aq = aq ,
solution = solution~ in ,
list-of-reactions = List~ of~ Reactions ,
reaction = reaction ,
reactions = reactions ,
Reaction = Reaction ,
Reactions = Reactions ,
scheme-name = Scheme ,
scheme-list = List~ of~ Schemes ,
scheme = scheme ,
schemes = schemes ,
Scheme = Scheme ,
Schemes = Schemes
}
\chemmacros_add_translations:nn {German} {
K-acid = \mathrm {s} ,
phase-sld = f ,
phase-lqd = f\/l ,
solution = L\"osung~ in ,
list-of-reactions = Reaktionsverzeichnis ,
reaction = Reaktion ,
reactions = Reaktionen ,
Reaction = Reaktion ,
Reactions = Reaktionen ,
scheme-name = Schema ,
scheme-list = Verzeichnis~ der~ Schemata ,
scheme = Schema ,
schemes = Schemata ,
Scheme = Schema ,
Schemes = Schemata
}
\chemmacros_add_translations:nn {Danish} {
K-acid = \mathrm {s} ,
K-water = \mathrm {v} ,
list-of-reactions = Reaktionsliste ,
reaction = reaktion ,
reactions = reaktioner ,
Reaction = Reaktion ,
Reactions = Reaktioner ,
scheme-name = Skema ,
scheme-list = Skemaliste ,
scheme = skema ,
schemes = skemaer ,
Scheme = Skema ,
Schemes = Skemaer
}
\chemmacros_add_translations:nn {Dutch} {
K-acid = \mathrm {z} ,
list-of-reactions = Lijst~ van~ reacties ,
reaction = reactie ,
reactions = reacties ,
Reaction = Reactie ,
Reactions = Reacties
}
\chemmacros_add_translations:nn {Italian} {
list-of-reactions = Elenco~ delle~ reazioni ,
reaction = reazione ,
reactions = reazioni ,
Reaction = Reazione ,
Reactions = Reazioni
}
\chemmacros_add_translations:nn {French} {
list-of-reactions = Table~ des~ r\'{e}actions ,
reaction = r\'{e}action ,
reactions = r\'{e}actions ,
Reaction = R\'{e}action ,
Reactions = R\'{e}actions
}
\chemmacros_add_translations:nn {Norwegian} {
list-of-reactions = Reaksjonsliste ,
reaction = reaksjon ,
reactions = reaksjoner ,
Reaction = Reaksjon ,
Reactions = Reaksjoner ,
scheme-name = Skjema ,
scheme-list = Skjemaliste ,
scheme = skjema ,
schemes = skjema ,
Scheme = Skjema ,
Schemes = Skjema
}
\chemmacros_add_translations:nn {Nynorsk} {
reactions = reaksjonar ,
Reactions = Reaksjonar
}
\ChemModuleEnd