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diff --git a/macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex b/macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex new file mode 100644 index 0000000000..30223fc583 --- /dev/null +++ b/macros/latex/contrib/chemmacros/chemmacros.module.spectroscopy.code.tex @@ -0,0 +1,514 @@ +% -------------------------------------------------------------------------- +% +% the CHEMMACROS package -- module: `spectroscopy' +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% -------------------------------------------------------------------------- +% https://github.org/cgnieder/chemmacros/ +% contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011-2017 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% -------------------------------------------------------------------------- +\ChemModule{spectroscopy}{2015/12/31 environment for spectroscopic data} + +\chemmacros_load_modules:n {chemformula} +\RequirePackage{siunitx} + +% spectroscopy +\tl_new:N \g__chemmacros_nmr_isotope_tl +\tl_new:N \l__chemmacros_nmr_isotope_default_tl +\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 } +\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl +\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( } +\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) } +\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl +\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { } +\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! } +\tl_new:N \l__chemmacros_nmr_coupling_symbol_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J } +\tl_new:N \g__chemmacros_nmr_element_coupled_tl +\tl_new:N \g__chemmacros_nmr_element_tl +\tl_new:N \l__chemmacros_nmr_element_default_tl +\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H } +\tl_new:N \l__chemmacros_nmr_format_tl +\tl_new:N \l__chemmacros_nmr_delta_tl +\tl_new:N \l__chemmacros_nmr_coupling_unit_tl +\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz } +\tl_new:N \l__chemmacros_nmr_unit_tl +\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz } +\tl_new:N \l__chemmacros_nmr_list_setup_tl +\tl_set:Nn \l__chemmacros_nmr_list_setup_tl + { + \topsep\z@skip \partopsep\z@skip + \itemsep\z@ \parsep\z@ \itemindent\z@ + \leftmargin\z@ + } +\tl_new:N \l__chemmacros_nmr_position_tl +\tl_new:N \l__chemmacros_nmr_element_method_connector_tl +\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-} +\tl_new:N \l__chemmacros_nmr_method_tl +\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR} + +\bool_new:N \l__chemmacros_nmr_coupling_nuclei_sub_bool +\bool_new:N \l__chemmacros_nmr_frequency_bool +\bool_new:N \l__chemmacros_nmr_solvent_bool +\bool_new:N \l__chemmacros_nmr_delimiters_bool +\bool_new:N \l__chemmacros_nmr_comma_bool +\bool_new:N \l__chemmacros_nmr_inner_bool +\bool_new:N \l__chemmacros_nmr_position_side_bool +\bool_new:N \l__chemmacros_nmr_parse_bool +\bool_set_true:N \l__chemmacros_nmr_parse_bool +\bool_new:N \l__chemmacros_nmr_list_bool +\bool_new:N \l__chemmacros_nmr_use_equal_bool +\bool_new:N \l__chemmacros_nmr_custom_command_active_bool +\bool_new:N \l__chemmacros_nmr_custom_command_used_bool + +\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} + } + +\ChemCompatibilityTo{5.8} +\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2 + { + \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl + { + \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ } + \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} } + } + \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl {#2} + \chemmacros_chemformula:n { ^{#1} } + \bool_if:NTF \l__chemmacros_nmr_parse_bool + { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl } + { \chemmacros_chemformula:V \g__chemmacros_nmr_element_coupled_tl } + \tl_use:N \l__chemmacros_nmr_element_method_connector_tl + \tl_use:N \l__chemmacros_nmr_method_tl + } +\EndChemCompatibility +\ChemCompatibilityFrom{5.8} +\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_chemformula:n { ^{#1} } + \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl + { + \bool_if:NTF \l__chemmacros_nmr_parse_bool + { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl } + { \chemmacros_chemformula:V \g__chemmacros_nmr_element_coupled_tl } + } + \tl_use:N \l__chemmacros_nmr_element_method_connector_tl + \tl_use:N \l__chemmacros_nmr_method_tl + \group_end: + } +\EndChemCompatibility + +\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 , + 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 , + \chemmacros_if_compatibility:nnT {>=} {5.3} + { 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} } + } + +\AtBeginDocument + { + % \NMR{<num>,<elem>}(<num>,<unit>)[<solvent>] ALL arguments are optional + % \NMR* same but without ": $\delta$" at end + \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4 + { + \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: } + \group_begin: + \chemmacros_leave_vmode: + \bool_set_false:N \l__chemmacros_nmr_frequency_bool + \bool_set_false:N \l__chemmacros_nmr_solvent_bool + \tl_if_empty:nF {#3} + { \bool_set_true:N \l__chemmacros_nmr_frequency_bool } + \tl_if_empty:nF {#4} + { \bool_set_true:N \l__chemmacros_nmr_solvent_bool } + \bool_if:nT + { + \l__chemmacros_nmr_frequency_bool + || + \l__chemmacros_nmr_solvent_bool + } + { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool } + \bool_if:nT + { + \l__chemmacros_nmr_frequency_bool + && + \l__chemmacros_nmr_solvent_bool + } + { \bool_set_true:N \l__chemmacros_nmr_comma_bool } + \tl_if_empty:nTF {#2} + { + \__chemmacros_nmr_nucleus:VV + \l__chemmacros_nmr_isotope_default_tl + \l__chemmacros_nmr_element_default_tl + } + { \__chemmacros_nmr_nucleus:w #2 \q_stop } + \mode_if_math:TF + { + \text + { + \group_begin: + \tl_use:N \l__chemmacros_nmr_format_tl + \__chemmacros_nmr_base:VV + \g__chemmacros_nmr_isotope_tl + \g__chemmacros_nmr_element_tl + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ~ ( } + \bool_if:NT \l__chemmacros_nmr_frequency_bool + { \__chemmacros_nmr_frequency:n {#3} } + \bool_if:NT \l__chemmacros_nmr_comma_bool + { , ~ } + \bool_if:NT \l__chemmacros_nmr_solvent_bool + { \chemmacros_chemformula:n {#4} } + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + { ) } + \tl_if_blank:nT {#1} {:~} + \group_end: + } + \tl_if_blank:nT {#1} + { + \delta + \text { \l__chemmacros_nmr_delta_tl } + \bool_if:NT \l__chemmacros_nmr_use_equal_bool {=} + } + } + { + \group_begin: + \tl_use:N \l__chemmacros_nmr_format_tl + \__chemmacros_nmr_base:VV + \g__chemmacros_nmr_isotope_tl + \g__chemmacros_nmr_element_tl + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + {~(} + \bool_if:NT \l__chemmacros_nmr_frequency_bool + { \__chemmacros_nmr_frequency:n {#3} } + \bool_if:NT \l__chemmacros_nmr_comma_bool + {,~} + \bool_if:NT \l__chemmacros_nmr_solvent_bool + { + \bool_if:NTF \l__chemmacros_nmr_parse_bool + { \chemformula_ch:nn { } {#4} } + {#4} + } + \bool_if:NT \l__chemmacros_nmr_delimiters_bool + {)} + \tl_if_blank:nT {#1} {:} + \group_end: + \tl_if_blank:nT {#1} + { + \tl_use:N \c_space_tl + \c_math_toggle_token + \delta + \c_math_toggle_token + \l__chemmacros_nmr_delta_tl + \bool_if:NT \l__chemmacros_nmr_use_equal_bool {~=} + } + } + \group_end: + } + } + +\NewDocumentCommand \chemmacros_data:w { smo } + { + \bool_if:NT \l__chemmacros_nmr_list_bool { \item } + { + \tl_use:N \l__chemmacros_nmr_format_tl #2 + \IfNoValueF {#3} { ~ ( #3 ) } + \IfBooleanT {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } } + } + \IfBooleanF {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } } + } + +\cs_new_protected:Npn \chemmacros_val:n #1 + { + \tl_if_in:nnTF {#1} {--} + { \chemmacros_val_aux:w #1 \q_nil } + { \num {#1} } + } + +\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil + { \numrange {#1} {#2} } + +\NewDocumentEnvironment {experimental} {o} + { + \group_begin: + \IfNoValueF {#1} { \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} + \skip_horizontal:N \l__chemmacros_nmr_space_skip + \chemmacros_chemformula:V \g__chemmacros_nmr_element_tl + } + +\cs_new_protected:Npn \chemmacros_nmr_position:n #1 + { + \chemmacros_chemformula:x + { + \exp_not:V \g__chemmacros_nmr_element_tl + \bool_if:NF \l__chemmacros_nmr_position_side_bool + { + \exp_not:V \l__chemmacros_nmr_position_tl + \exp_not:n { {#1} } + } + } + \bool_if:NT \l__chemmacros_nmr_position_side_bool + { + \tl_use:N \l__chemmacros_nmr_position_tl + \__chemmacros_nmr_position:n {#1} + } + } + +\cs_new_protected:Npn \chemmacros_nmr_coupling:w + { + \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl + \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl + \peek_meaning:NTF ( + { \__chemmacros_nmr_coupling:w } + { \__chemmacros_nmr_coupling_aux_i:w } + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2) + { + \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl + { + \l__chemmacros_nmr_coupling_bonds_pre_tl + #1 + \l__chemmacros_nmr_coupling_bonds_post_tl + } + \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool + { + \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl + { + \c_math_subscript_token + { + \l__chemmacros_nmr_coupling_nuclei_pre_tl + \chemmacros_chemformula: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_chemformula:n {#2} + \l__chemmacros_nmr_coupling_nuclei_post_tl + } + } + \__chemmacros_nmr_coupling_aux_i:w + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w + { + \peek_meaning:NTF [ + { \__chemmacros_nmr_coupling_aux_ii:w } + { \__chemmacros_nmr_coupling_aux_iii:n } + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2 + { + \group_begin: + \sisetup + { + list-final-separator={,~}, + list-pair-separator={,~}, + list-units=single + } + \c_math_toggle_token + ^{ \l__chemmacros_nmr_coupling_bonds_tl } + \l__chemmacros_nmr_coupling_symbol_tl + \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist {#2} {#1} + \c_math_toggle_token + \group_end: + } + +\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1 + { + \group_begin: + \sisetup + { + list-final-separator={,~}, + list-pair-separator={,~}, + list-units=single + } + \c_math_toggle_token + ^{ \l__chemmacros_nmr_coupling_bonds_tl } + \l__chemmacros_nmr_coupling_symbol_tl + \l__chemmacros_nmr_coupling_nuclei_tl + = \exp_args:Nno \SIlist {#1} { \l__chemmacros_nmr_coupling_unit_tl } + \c_math_toggle_token + \group_end: + } + +% -------------------------------------------------------------------------- +\tex_endinput:D +2015/12/31 - new option `atom-number-space' +2017/01/27 - new option `nmr-base-format' |