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diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex deleted file mode 100644 index 4f5a1914eae..00000000000 --- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.module.spectroscopy.code.tex +++ /dev/null @@ -1,515 +0,0 @@ -% -------------------------------------------------------------------------- -% -% 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--2020 Clemens Niederberger -% -% 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 1.3 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 Maintainer of this work is Clemens Niederberger. -% -------------------------------------------------------------------------- -\ChemModule{spectroscopy}{2020/11/21 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_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} - } - -\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 - { \chemmacros_chemformula: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 - } -\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 - { \chemmacros_chemformula: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: - } -\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 , - 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 , - \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: - \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_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 - { \chemmacros_chemformula: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_if_compatibility:nnTF {>=} {5.8c} - { \chemmacros_skip_nobreak:N } - { \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: - } - -% -------------------------------------------------------------------------- -\file_input_stop: -2015/12/31 - new option `atom-number-space' -2017/01/27 - new option `nmr-base-format' -2020/02/02 - lazy boolean evaluation -2020/11/21 - fix issue #34 |