% --------------------------------------------------------------------------
%
% 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 2011-2016 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}
  }

\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
  }
\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_compatiblity: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
              { \chemmacros_chemformula:n {#2} }
          }
      }
      {
        \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
          {
            \l__chemmacros_nmr_coupling_nuclei_pre_tl
            \chemmacros_chemformula:n {#2}
            \l__chemmacros_nmr_coupling_nuclei_post_tl
          }
      }
    \__chemmacros_nmr_coupling_aux_i:w
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w
  {
    \peek_meaning:NTF [
      { \__chemmacros_nmr_coupling_aux_ii:w }
      { \__chemmacros_nmr_coupling_aux_iii:n }
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2
  {
    \group_begin:
      \sisetup
        {
          list-final-separator={,~},
          list-pair-separator={,~},
          list-units=single
        }
      \c_math_toggle_token
        ^{ \l__chemmacros_nmr_coupling_bonds_tl }
        \l__chemmacros_nmr_coupling_symbol_tl
        \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist {#2} {#1}
      \c_math_toggle_token
    \group_end:
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1
  {
    \group_begin:
      \sisetup
        {
          list-final-separator={,~},
          list-pair-separator={,~},
          list-units=single
        }
      \c_math_toggle_token
         ^{ \l__chemmacros_nmr_coupling_bonds_tl }
         \l__chemmacros_nmr_coupling_symbol_tl
         \l__chemmacros_nmr_coupling_nuclei_tl
         = \exp_args:Nno \SIlist {#1} { \l__chemmacros_nmr_coupling_unit_tl }
      \c_math_toggle_token
    \group_end:
  }

% --------------------------------------------------------------------------
\tex_endinput:D
2015/12/31 - new option `atom-number-space'
