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authorNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
committerNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
commite0c6872cf40896c7be36b11dcc744620f10adf1d (patch)
tree60335e10d2f4354b0674ec22d7b53f0f8abee672 /macros/latex/contrib/chemformula/chemformula.sty
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+% --------------------------------------------------------------------------
+% the CHEMFORMULA package
+%
+% typeset chemical compounds and reactions
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.com/cgnieder/chemformula/
+% 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.
+% --------------------------------------------------------------------------
+\RequirePackage{expl3,xparse,l3keys2e,tikz,amsmath,xfrac,nicefrac,scrlfile}
+\usetikzlibrary{arrows.meta}
+
+\ExplSyntaxOn
+\tl_const:Nn \c_chemformula_date_tl {2017/03/23}
+\tl_const:Nn \c_chemformula_version_number_tl {4.15}
+\tl_const:Nn \c_chemformula_version_suffix_tl {e}
+\tl_const:Nx \c_chemformula_version_tl
+ { \c_chemformula_version_number_tl \c_chemformula_version_suffix_tl }
+\tl_const:Nn \c_chemformula_info_tl
+ {typeset~ chemical~ compounds~ and~ reactions}
+
+\ProvidesExplPackage
+ {chemformula}
+ {\c_chemformula_date_tl}
+ {\c_chemformula_version_tl}
+ {\c_chemformula_info_tl \c_space_tl (CN)}
+
+% --------------------------------------------------------------------------
+% warning and error messages:
+\msg_new:nnn {chemformula} {missing-argument}
+ {
+ Maybe~you've~forgotten~to~add~the~second~argument~to~name~syntax?~
+ "!(<name>)(<chemformula>)".\\
+ Or~you~have~forgotten~to~add~a~group~between~an~exclamation~mark~and~
+ the~following~parenthesis?~"!~{}()"\\
+ Either~way~-~I~don't~know~what~to~do~ \msg_line_context: .
+ }
+
+\msg_new:nnn {chemformula} {new-arrow}
+ {
+ You've~tried~to~define~the~arrow~type~\tl_to_str:n {#1} \c_space_tl with
+ ~\token_to_str:N \NewChemArrow \c_space_tl but~it~already~exists.
+ ~Choose~another~name.
+ }
+
+\msg_new:nnn {chemformula} {renew-arrow}
+ {
+ You've~tried~to~renew~the~arrow~type~\tl_to_str:n {#1} ~but~it~doesn't~
+ exist.
+ }
+
+\msg_new:nnn {chemformula} {unknown-arrow}
+ {
+ The~ arrow~ type~ \tl_to_str:n {#1} ~ doesn't~ exist~ \msg_line_context: .
+ }
+
+\msg_new:nnn {chemformula} {new-bond}
+ {
+ You've~tried~to~define~the~bond~type~\tl_to_str:n {#1} \c_space_tl with
+ ~\token_to_str:N \NewChemBond \c_space_tl but~it~already~exists.
+ ~Choose~another~name.
+ }
+
+\msg_new:nnn {chemformula} {renew-bond}
+ {
+ You've~tried~to~renew~the~bond~type~\tl_to_str:n {#1} ~but~it~doesn't~
+ exist.
+ }
+
+\msg_new:nnn {chemformula} {new-compound-property}
+ {
+ You've~ tried~ to~ define~ the~ compound~ property~ `#1'~ with~
+ \token_to_str:N \NewChemCompoundProperty \c_space_tl but~ a~ property~
+ `#1'~ already~ exists.~ Choose~ another~ symbol.
+ }
+
+\msg_new:nnn {chemformula} {renew-compound-property}
+ {
+ You've~ tried~ to~ redefine~ the~ compound~ property~ `#1'~ with~
+ \token_to_str:N \RenewChemCompoundProperty \c_space_tl but~ a~ property~
+ `#1'~ doesn't~ seem~ to~ exist.
+ }
+
+\msg_new:nnn {chemformula} {new-addition-symbol}
+ {
+ You've~ tried~ to~ define~ the~ addition~ symbol~ `#1'~ (input~ symbol:~
+ `#2')~ with~ \token_to_str:N \NewChemAdditionSymbol \c_space_tl but~ a~
+ symbol~ with~ the~ name~ `#1'~ or~ the~ input~ `#2'~ already~ exists.~
+ Choose~ another~ name/input.
+ }
+
+\msg_new:nnn {chemformula} {renew-addition-symbol}
+ {
+ You've~ tried~ to~ redefine~ the~ addition~ symbol~ `#1'~ (input~ symbol:~
+ `#2')~ but~ a~ symbol~ with~ the~ name~ `#1'~ or~ input~ `#2' doesn't~
+ exist.
+ }
+
+\msg_new:nnn {chemformula} {new-symbol}
+ {
+ You've~ tried~ to~ define~ the~ symbol~ `#1'~ with~ \token_to_str:N
+ \NewChemSymbol \c_space_tl but~ a~ symbol~ `#1'~ already~ exists.~
+ Choose~ another~ input.
+ }
+
+\msg_new:nnn {chemformula} {renew-symbol}
+ {
+ You've~ tried~ to~ redefine~ the~ symbol~ `#1'~ with~ \token_to_str:N
+ \NewChemSymbol \c_space_tl but~ a~ symbol~ `#1'~ doesn't~ exist.
+ }
+
+\msg_new:nnn {chemformula} {command-deprecated}
+ {
+ The~command~\token_to_str:N #1 \c_space_tl is~deprecated.~Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+
+\cs_new_protected:Npn \chemformula_define_deprecated:NNn #1#2#3
+ {
+ \cs_new_protected:Npn #1
+ {
+ \msg_warning:nnnn {chemformula} {command-deprecated}
+ {#1} {#2}
+ #3
+ }
+ }
+
+% --------------------------------------------------------------------------
+% variants of kernel functions:
+\cs_generate_variant:Nn \keys_set:nn { nV }
+\cs_generate_variant:Nn \tl_if_blank:nF { V }
+\cs_generate_variant:Nn \tl_if_in:nnT { x , nV }
+\cs_generate_variant:Nn \tl_if_eq:nnT { V, x }
+\cs_generate_variant:Nn \tl_if_eq:nnTF { o }
+\cs_generate_variant:Nn \tl_set:Nn { cV }
+\cs_generate_variant:Nn \tl_replace_all:Nnn { NV }
+\cs_generate_variant:Nn \tl_replace_once:Nnn { Nxx }
+\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV }
+\cs_generate_variant:Nn \prop_item:Nn { NV }
+\cs_generate_variant:Nn \prop_if_in:NnT { Nx }
+\cs_generate_variant:Nn \dim_set:Nn { NV }
+\cs_generate_variant:Nn \skip_set:Nn { cV }
+\cs_generate_variant:Nn \str_if_eq:nnT { V }
+
+% --------------------------------------------------------------------------
+% VARIABLES
+% temporary variables:
+\tl_new:N \l__chemformula_tmpa_tl
+\tl_new:N \l__chemformula_tmpb_tl
+\tl_new:N \l__chemformula_tmpc_tl
+
+\dim_new:N \l__chemformula_tmpa_dim
+\dim_new:N \l__chemformula_tmpb_dim
+\dim_new:N \l__chemformula_tmpc_dim
+
+\int_new:N \l__chemformula_tmpa_int
+\int_new:N \l__chemformula_tmpb_int
+\int_new:N \l__chemformula_tmpc_int
+
+\box_new:N \l__chemformula_tmpa_box
+\box_new:N \l__chemformula_tmpb_box
+
+\seq_new:N \l__chemformula_tmpa_seq
+
+% booleans:
+% these are official:
+\bool_new:N \l_chemformula_inside_ch_bool
+\bool_new:N \l_chemformula_formal_charges_bool
+\bool_new:N \l_chemformula_formal_chem_bool
+\bool_set_true:N \l_chemformula_formal_chem_bool
+% those are private:
+\bool_new:N \l__chemformula_options_bool
+\bool_new:N \l__chemformula_is_option_bool
+\bool_new:N \l__chemformula_stoich_bool
+\bool_new:N \l__chemformula_no_stoich_bool
+\bool_new:N \l__chemformula_is_addition_symbol_bool
+\bool_new:N \l__chemformula_is_symbol_bool
+\bool_new:N \l__chemformula_is_arrow_bool
+\bool_new:N \l__chemformula_is_name_bool
+\bool_new:N \l__chemformula_stoich_is_iupac_bool
+\bool_new:N \l__chemformula_stoich_parse_iupac_bool
+\bool_new:N \l__chemformula_first_last_text_bool
+\bool_new:N \l__chemformula_first_last_double_bool
+\bool_new:N \l__chemformula_first_last_single_bool
+\bool_new:N \l__chemformula_first_last_math_bool
+\bool_new:N \l__chemformula_first_last_dollar_bool
+\bool_new:N \l__chemformula_first_last_mathbraces_bool
+\bool_new:N \l__chemformula_number_style_math_bool
+\bool_new:N \l__chemformula_charge_style_math_bool
+\bool_new:N \l__chemformula_is_isotope_bool
+\bool_new:N \l__chemformula_xfrac_bool
+\bool_new:N \l__chemformula_nicefrac_bool
+\bool_new:N \l__chemformula_mathfrac_bool
+\bool_set_true:N \l__chemformula_mathfrac_bool
+\bool_new:N \l__chemformula_fss_bool
+\bool_new:N \l__chemformula_fontspec_bool
+\bool_new:N \l__chemformula_fss_family_bool
+\bool_new:N \l__chemformula_fss_series_bool
+\bool_new:N \l__chemformula_fss_shape_bool
+\bool_new:N \l__chemformula_name_width_bool
+\bool_new:N \l__chemformula_charge_full_shift_bool
+\bool_new:N \l__chemformula_tikzexternaldisable_bool
+\bool_set_true:N \l__chemformula_tikzexternaldisable_bool
+\bool_new:N \l__chemformula_kroegervink_bool
+\bool_new:N \l__chemformula_inside_subscript_bool
+\bool_new:N \l__chemformula_inside_superscript_bool
+
+% dimensions:
+\dim_new:N \l__chemformula_arrow_length_dim
+\dim_new:N \l__chemformula_arrow_label_height_dim
+\dim_new:N \l__chemformula_arrow_label_offset_dim
+\dim_set:Nn \l__chemformula_arrow_label_offset_dim {2pt}
+\dim_new:N \l__chemformula_arrow_minimum_length_dim
+\dim_new:N \l__chemformula_arrow_shortage_dim
+\dim_new:N \l__chemformula_arrow_offset_dim
+\dim_new:N \l__chemformula_arrow_yshift_dim
+\dim_set:Nn \l__chemformula_arrow_yshift_dim {0pt}
+\dim_new:N \l__chemformula_radical_radius_dim
+\dim_set:Nn \l__chemformula_radical_radius_dim {.2ex}
+\dim_new:N \l__chemformula_radical_hshift_dim
+\dim_set:Nn \l__chemformula_radical_hshift_dim {.15em}
+\dim_new:N \l__chemformula_radical_vshift_dim
+\dim_set:Nn \l__chemformula_radical_vshift_dim {.5ex}
+\dim_new:N \l__chemformula_radical_space_dim
+\dim_set:Nn \l__chemformula_radical_space_dim {.3em}
+\dim_new:N \l__chemformula_arrow_head_dim
+\dim_new:N \l__chemformula_name_dim
+\dim_new:N \l__chemformula_adduct_space_dim
+\dim_set:Nn \l__chemformula_adduct_space_dim {.1333em}
+\dim_new:N \l__chemformula_charge_shift_dim
+\dim_set:Nn \l__chemformula_charge_shift_dim {.5ex}
+\dim_new:N \l__chemformula_subscript_shift_dim
+\dim_new:N \l__chemformula_superscript_shift_dim
+\dim_new:N \l__chemformula_subscript_dim
+\dim_zero:N \l__chemformula_subscript_dim
+\dim_new:N \l__chemformula_superscript_dim
+\dim_zero:N \l__chemformula_superscript_dim
+\dim_new:N \l__chemformula_bond_dim
+\dim_set:Nn \l__chemformula_bond_dim {.5833em}
+\dim_new:N \l__chemformula_bond_space_dim
+\dim_set:Nn \l__chemformula_bond_space_dim {.07em}
+\dim_new:N \l__chemformula_elspec_pair_distance_dim
+\dim_set:Nn \l__chemformula_elspec_pair_distance_dim {1ex}
+\dim_new:N \l__chemformula_elspec_pair_line_length_dim
+\dim_set:Nn \l__chemformula_elspec_pair_line_length_dim {1.5ex}
+\dim_new:N \l__chemformula_elspec_pair_width_dim
+\dim_set:Nn \l__chemformula_elspec_pair_width_dim {1pt}
+\dim_new:N \l__chemformula_kroegervink_positive_radius_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_radius_dim {.3ex}
+\dim_new:N \l__chemformula_kroegervink_positive_hshift_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_hshift_dim {.15em}
+\dim_new:N \l__chemformula_kroegervink_positive_vshift_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_vshift_dim {.5ex}
+\dim_new:N \l__chemformula_kroegervink_positive_space_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_space_dim {.4em}
+
+% skips:
+\skip_new:N \l__chemformula_stoich_space_skip
+\skip_set:Nn \l__chemformula_stoich_space_skip { .1667em plus .0333em minus .0117em }
+\skip_new:N \l__chemformula_math_space_skip
+\skip_set:Nn \l__chemformula_math_space_skip { .1667em plus .0333em minus .0117em }
+
+% integers:
+\int_new:N \l__chemformula_count_tokens_int
+\int_new:N \g__chemformula_lewis_int
+
+% token lists:
+\tl_new:N \l__chemformula_compound_sep_tl
+\tl_set:Nn \l__chemformula_compound_sep_tl {.5em}
+\tl_new:N \l__chemformula_compound_tl
+\tl_new:N \l__chemformula_arrow_ratio_tl
+\tl_set:Nn \l__chemformula_arrow_ratio_tl {.6}
+\tl_new:N \l__chemformula_radical_style_tl
+\tl_new:N \l__chemformula_arrow_head_tl
+\tl_set:Nn \l__chemformula_arrow_head_tl {cf}
+\tl_new:N \l__chemformula_upper_label_tl
+\tl_new:N \l__chemformula_lower_label_tl
+\tl_new:N \l__chemformula_arrow_style_tl
+\tl_new:N \l__chemformula_arrow_label_style_tl
+\tl_set:Nn \l__chemformula_arrow_label_style_tl { \footnotesize }
+\tl_new:N \l__chemformula_arrow_type_tl
+\tl_new:N \l__chemformula_arrow_penalty_tl
+\tl_set:Nn \l__chemformula_arrow_penalty_tl {0}
+\tl_new:N \l__chemformula_arrow_offset_tl
+\tl_set:Nn \l__chemformula_arrow_offset_tl {.75em}
+\tl_new:N \l__chemformula_bond_penalty_tl
+\tl_set:Nn \l__chemformula_bond_penalty_tl {10000}
+\tl_new:N \l__chemformula_chemformula_tmpa_tl
+\tl_new:N \g__chemformula_options_tl
+\tl_new:N \g__chemformula_output_tl
+\tl_new:N \l__chemformula_input_tl
+\tl_new:N \l__chemformula_stoich_tl
+\tl_new:N \l__chemformula_decimal_output_tl
+\tl_set:Nn \l__chemformula_decimal_output_tl {.}
+\tl_new:N \l__chemformula_font_family_tl
+\tl_set_eq:NN \l__chemformula_font_family_tl \f@family
+\tl_new:N \l__chemformula_font_series_tl
+\tl_set_eq:NN \l__chemformula_font_series_tl \f@series
+\tl_new:N \l__chemformula_font_shape_tl
+\tl_set_eq:NN \l__chemformula_font_shape_tl \f@shape
+\tl_new:N \l__chemformula_format_tl
+\tl_new:N \l__chemformula_atom_format_tl
+\tl_new:N \l__chemformula_fontspec_options_tl
+\tl_new:N \l__chemformula_fontspec_argument_tl
+\tl_new:N \l__chemformula_name_format_tl
+\tl_set:Nn \l__chemformula_name_format_tl { \scriptsize\centering }
+\tl_new:N \l__chemformula_subscript_shift_additional_tl
+\tl_set:Nn \l__chemformula_subscript_shift_additional_tl {0pt}
+\tl_new:N \l__chemformula_superscript_shift_additional_tl
+\tl_set:Nn \l__chemformula_superscript_shift_additional_tl {0pt}
+\tl_new:N \l__chemformula_subscript_tl
+\tl_new:N \l__chemformula_superscript_tl
+\tl_new:N \l__chemformula_elspec_angle_tl
+\tl_new:N \l__chemformula_elspec_radius_tl
+\tl_set:Nn \l__chemformula_elspec_radius_tl {.5ex}
+\tl_new:N \l__chemformula_elspec_default_type_tl
+\tl_set:Nn \l__chemformula_elspec_default_type_tl {pair}
+\tl_const:Nx \c__chemformula_colon_tl { \token_to_str:N : }
+\tl_new:N \l__chemformula_kroegervink_positive_style_tl
+\tl_new:N \l__chemformula_kroegervink_neutral_tl
+\tl_set:Nn \l__chemformula_kroegervink_neutral_tl {$\times$}
+\tl_new:N \l__chemformula_adduct_penalty_tl
+\tl_set:Nn \l__chemformula_adduct_penalty_tl {300}
+
+% property lists:
+\prop_new:N \l__chemformula_arrows_code_prop
+\prop_new:N \l__chemformula_compound_prop
+\prop_new:N \l__chemformula_bonds_prop
+\prop_new:N \l__chemformula_stoich_prop
+\prop_new:N \l__chemformula_charge_prop
+\prop_new:N \l__chemformula_numbers_prop
+\prop_new:N \l__chemformula_no_stoich_prop
+\prop_new:N \l__chemformula_lewis_elspec_types_prop
+\prop_new:N \l__chemformula_kroegervink_prop
+
+% sequences:
+\seq_new:N \l__chemformula_arrows_type_seq
+\seq_new:N \l__chemformula_input_seq
+
+% boxes:
+\box_new:N \l__chemformula_arrow_arg_i_box
+\box_new:N \l__chemformula_arrow_arg_ii_box
+\box_new:N \l__chemformula_superscript_box
+\box_new:N \l__chemformula_subscript_box
+
+% --------------------------------------------------------------------------
+% general and helper functions:
+\cs_new_protected:Npn \chemformula_tikz:nn #1#2
+ {
+ \group_begin:
+ \chemformula_tikzexternaldisable:
+ \tikz [ #1 ] {#2}
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemformula_tikz:nn { xn,nf }
+
+\cs_new_protected:Npn \chemformula_draw:nn #1#2
+ { \draw [ #1 ] #2 ; }
+\cs_generate_variant:Nn \chemformula_draw:nn { xn,nx,xx,xf,Vn }
+
+\cs_new_protected:Npn \chemformula_node:nn #1#2
+ { \node [ #1 ] {#2} ; }
+\cs_generate_variant:Nn \chemformula_node:nn { x }
+
+\cs_new_protected:Npn \chemformula_node:nnn #1#2#3
+ { \node [ #1 ] ( #2 ) {#3} ; }
+\cs_generate_variant:Nn \chemformula_node:nnn { nx }
+
+\cs_new_protected:Npn \chemformula_allow_break:
+ { \tex_penalty:D \c_zero }
+
+\cs_new_protected:Npn \chemformula_leave_vmode:
+ { \hbox_unpack:N \c_empty_box }
+
+\cs_new_protected:Npn \chemformula_nobreak:
+ { \tex_penalty:D \c_ten_thousand }
+
+\cs_new_protected:Npn \chemformula_skip_nobreak:N #1
+ {
+ \chemformula_nobreak:
+ \skip_horizontal:N #1
+ \chemformula_nobreak:
+ }
+\cs_generate_variant:Nn \chemformula_skip_nobreak:N {c}
+
+\cs_new_protected:Npn \chemformula_skip_nobreak:n #1
+ {
+ \chemformula_nobreak:
+ \skip_horizontal:n {#1}
+ \chemformula_nobreak:
+ }
+
+\cs_new_protected:Npn \chemformula_skip_nobreak_penalty:Nn #1#2
+ {
+ \chemformula_nobreak:
+ \skip_horizontal:N #1
+ \tex_penalty:D #2 \scan_stop:
+ }
+\cs_generate_variant:Nn \chemformula_skip_nobreak_penalty:Nn {c,NV}
+
+\cs_new_protected:Npn \chemformula_dim_to_width:Nn #1#2
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box {#2}
+ \dim_set:Nn #1 { \box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ }
+
+% --------------------------------------------------------------------------
+% prevent externalisation of tikz parts of the formulae:
+\AtBeginDocument { \providecommand \tikzexternaldisable {} }
+
+\keys_define:nn { chemformula }
+ {
+ tikz-external-disable .bool_set:N =
+ \l__chemformula_tikzexternaldisable_bool
+ }
+
+\cs_new_protected:Npn \chemformula_tikzexternaldisable:
+ {
+ \bool_if:NT \l__chemformula_tikzexternaldisable_bool
+ { \tikzexternaldisable }
+ }
+
+% --------------------------------------------------------------------------
+% circled charge signs:
+\cs_new_protected:Npn \chemformula_fplus:
+ { \ensuremath { \__chemformula_fplus: } }
+
+\cs_new_protected:Npn \__chemformula_fplus:
+ { \mathpalette \__chemformula_fplus_aux: \bigcirc }
+
+\cs_new_protected:Npn \__chemformula_fplus_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token
+ #1
+ \chemformula_plain_plus:
+ \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 \chemformula_fminus:
+ { \ensuremath { \__chemformula_fminus: } }
+
+\cs_new_protected:Npn \__chemformula_fminus:
+ { \mathpalette \__chemformula_fminus_aux_aux: \bigcirc }
+
+\cs_new_protected:Npn \__chemformula_fminus_aux_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token
+ #1
+ \chemformula_plain_minus:
+ \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 \chemformula_plain_plus:
+ {
+ \bool_if:NTF \l__chemformula_charge_style_math_bool
+ { \ensuremath {+} }
+ { \mode_if_math:TF { \text {+} } {+} }
+ }
+
+\cs_new_protected:Npn \chemformula_formal_plus:
+ {
+ \bool_if:NTF \l_chemformula_formal_chem_bool
+ { \chemformula_fplus: }
+ {
+ \mode_if_math:TF
+ { \oplus }
+ { \c_math_toggle_token \oplus \c_math_toggle_token }
+ }
+ }
+
+\cs_new_protected:Npn \chemformula_plus:
+ {
+ \bool_if:NTF \l_chemformula_formal_charges_bool
+ { \chemformula_formal_plus: }
+ { \chemformula_plain_plus: }
+ }
+
+\cs_new_protected:Npn \chemformula_plain_minus:
+ {
+ \bool_if:NTF \l__chemformula_charge_style_math_bool
+ { \ensuremath {-} }
+ { \mode_if_math:TF { \text { \textendash } } { \textendash } }
+ }
+
+\cs_new_protected:Npn \chemformula_formal_minus:
+ {
+ \bool_if:NTF \l_chemformula_formal_chem_bool
+ { \chemformula_fminus: }
+ {
+ \mode_if_math:TF
+ { \ominus }
+ { \c_math_toggle_token \ominus \c_math_toggle_token }
+ }
+ }
+
+\cs_new_protected:Npn \chemformula_minus:
+ {
+ \bool_if:NTF \l_chemformula_formal_charges_bool
+ { \chemformula_formal_minus: }
+ { \chemformula_plain_minus: }
+ }
+
+% --------------------------------------------------------------------------
+% Some basic internal commands:
+
+\cs_new_protected:Npn \chemformula_radical_or_decimal:
+ {
+ \peek_meaning:NTF \c_group_begin_token
+ { \chemformula_decimal: }
+ { \chemformula_radical: }
+ }
+
+\cs_new_protected:Npn \chemformula_radical:
+ {
+ \hbox_overlap_right:n
+ {
+ \chemformula_tikz:xn
+ {
+ \l__chemformula_radical_style_tl ,
+ baseline ,
+ minimum~ height = 0pt ,
+ minimum~ width = 0pt ,
+ inner~ sep = 0pt ,
+ outer~ sep = 0pt ,
+ overlay
+ }
+ {
+ \fill (0,0)
+ ++(
+ \l__chemformula_radical_hshift_dim ,
+ \l__chemformula_radical_vshift_dim
+ )
+ circle (\l__chemformula_radical_radius_dim) ;
+ }
+ }
+ \chemformula_skip_nobreak:N \l__chemformula_radical_space_dim
+ }
+
+\keys_define:nn {chemformula}
+ {
+ % TikZ style:
+ radical-style .tl_set:N = \l__chemformula_radical_style_tl ,
+ radical-radius .dim_set:N = \l__chemformula_radical_radius_dim ,
+ % shift before:
+ radical-hshift .dim_set:N = \l__chemformula_radical_hshift_dim ,
+ radical-vshift .dim_set:N = \l__chemformula_radical_vshift_dim ,
+ % space after:
+ radical-space .dim_set:N = \l__chemformula_radical_space_dim
+ }
+
+\cs_new_protected:Npn \chemformula_adduct:
+ {
+ \chemformula_skip_nobreak:N \l__chemformula_adduct_space_dim
+ \textperiodcentered
+ \chemformula_skip_nobreak_penalty:NV
+ \l__chemformula_adduct_space_dim
+ \l__chemformula_adduct_penalty_tl
+ }
+\cs_new_eq:NN \chemformula_star_adduct: \chemformula_adduct:
+
+% --------------------------------------------------------------------------
+% Kroeger-Vink notation
+\cs_new_protected:Npn \chemformula_kroegervink_negative:
+ { \ensuremath { \prime } }
+
+\cs_new_protected:Npn \chemformula_kroegervink_neutral:
+ { \ensuremath { \text {\l__chemformula_kroegervink_neutral_tl } } }
+
+\cs_new_protected:Npn \chemformula_kroegervink_positive:
+ {
+ \hbox_overlap_right:n
+ {
+ \chemformula_tikz:xn
+ {
+ \l__chemformula_kroegervink_positive_style_tl ,
+ baseline ,
+ minimum~ height = 0pt ,
+ minimum~ width = 0pt ,
+ inner~ sep = 0pt ,
+ outer~ sep = 0pt ,
+ overlay
+ }
+ {
+ \fill (0,0)
+ ++(
+ \l__chemformula_kroegervink_positive_hshift_dim ,
+ \l__chemformula_kroegervink_positive_vshift_dim
+ )
+ circle (\l__chemformula_kroegervink_positive_radius_dim) ;
+ }
+ }
+ \chemformula_skip_nobreak:N \l__chemformula_kroegervink_positive_space_dim
+ }
+
+\cs_new_protected:Npn \chemformula_prime:
+ {
+ \bool_if:NTF \l__chemformula_kroegervink_bool
+ { \chemformula_kroegervink_negative: }
+ { ' }
+ }
+
+\keys_define:nn {chemformula}
+ {
+ kroeger-vink .bool_set:N =
+ \l__chemformula_kroegervink_bool ,
+ % TikZ style:
+ kv-positive-style .tl_set:N =
+ \l__chemformula_kroegervink_positive_style_tl ,
+ kv-positive-radius .dim_set:N =
+ \l__chemformula_kroegervink_positive_radius_dim ,
+ % spacing:
+ kv-positive-hshift .dim_set:N =
+ \l__chemformula_kroegervink_positive_hshift_dim ,
+ kv-positive-vshift .dim_set:N =
+ \l__chemformula_kroegervink_positive_vshift_dim ,
+ kv-positive-offset .dim_set:N =
+ \l__chemformula_kroegervink_positive_space_dim ,
+ % symbol:
+ kv-neutral-symbol .tl_set:N =
+ \l__chemformula_kroegervink_neutral_tl
+ }
+
+% --------------------------------------------------------------------------
+% ARROW DEFINITION
+% arrow heads:
+
+% full tip for pairs
+\pgfarrowsdeclare { cf~internal } { cf~internal }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { .3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto
+ { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { -.3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip on the left
+\pgfarrowsdeclare { left~cf~internal } { left~cf~internal }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { .3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip in the right
+\pgfarrowsdeclare { right~cf~internal } { right~cf~internal }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { -.3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+\pgfkeys{
+ cf~ /.tip = {cf~internal} ,
+ left~cf~ /.tip = {left~cf~internal} ,
+ right~cf~ /.tip = {right~cf~internal}
+}
+
+% --------------------------------------------------------------------------
+% determine length in dependency of labels
+\cs_new_protected:Npn \__chemformula_determine_arrow_length:NN #1#2
+ {
+ \dim_set:NV \l__chemformula_arrow_offset_dim \l__chemformula_arrow_offset_tl
+ \box_set_eq:NN \l__chemformula_tmpa_box #1
+ \dim_set:Nn \l__chemformula_tmpa_dim { \box_wd:N \l__chemformula_tmpa_box }
+ \box_set_eq:NN \l__chemformula_tmpa_box #2
+ \dim_set:Nn \l__chemformula_tmpb_dim { \box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ \dim_compare:nTF { \l__chemformula_tmpa_dim >= \l__chemformula_tmpb_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_length_dim \l__chemformula_tmpa_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_length_dim \l__chemformula_tmpb_dim }
+ \dim_add:Nn \l__chemformula_arrow_length_dim
+ { 2\l__chemformula_arrow_offset_dim }
+ \dim_compare:nF
+ { \l__chemformula_arrow_length_dim > \l__chemformula_arrow_minimum_length_dim }
+ {
+ \dim_set_eq:NN
+ \l__chemformula_arrow_length_dim
+ \l__chemformula_arrow_minimum_length_dim
+ }
+ \dim_set:Nn \l__chemformula_arrow_shortage_dim
+ {
+ (
+ \l__chemformula_arrow_length_dim
+ -
+ \l__chemformula_arrow_length_dim *
+ \dim_ratio:nn { \l__chemformula_arrow_ratio_tl pt } { 1pt }
+ ) * 1/2
+ }
+ \box_set_eq:NN \l__chemformula_tmpa_box #1
+ \dim_set:Nn \l__chemformula_tmpa_dim
+ { \box_ht:N \l__chemformula_tmpa_box + \box_dp:N \l__chemformula_tmpa_box }
+ \box_set_eq:NN \l__chemformula_tmpa_box #2
+ \dim_set:Nn \l__chemformula_tmpb_dim
+ { \box_ht:N \l__chemformula_tmpa_box + \box_dp:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ \dim_compare:nTF { \l__chemformula_tmpa_dim >= \l__chemformula_tmpb_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_label_height_dim \l__chemformula_tmpa_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_label_height_dim \l__chemformula_tmpb_dim }
+ }
+
+% --------------------------------------------------------------------------
+% define arrow types
+
+% draw arrows:
+\cs_new_protected:Npn \__chemformula_draw_arrow:nnn #1#2#3
+ {
+ \chemformula_if_is_arrow:nTF {#1}
+ {
+ \prop_get:NnN \l__chemformula_arrows_code_prop
+ {#1}
+ \l__chemformula_tmpa_tl
+ \__chemformula_arrow_draw:Vnn \l__chemformula_tmpa_tl {#2} {#3}
+ }
+ { \msg_error:nnn {chemformula} {unknown-arrow} {#1} }
+ }
+
+% this will be \arrow inside \ch
+\DeclareDocumentCommand \charrow { mO{}O{} }
+ {
+ \group_begin:
+ \__chemformula_draw_arrow:nnn {#1} {#2} {#3}
+ \group_end:
+ }
+
+% draw the arrows
+\cs_new_protected:Npn \__chemformula_arrow_draw:nnn #1#2#3
+ {
+ \chemformula_nobreak:
+ % prepare arrow code for drawing:
+ \tl_set_rescan:Nnn \l__chemformula_tmpc_tl
+ { \char_set_catcode_letter:N \_ } {#1}
+ % determine length of the arrow
+ \hbox_set:Nn \l__chemformula_arrow_arg_i_box
+ { \tl_use:N \l__chemformula_arrow_label_style_tl #2 }
+ \hbox_set:Nn \l__chemformula_arrow_arg_ii_box
+ { \tl_use:N \l__chemformula_arrow_label_style_tl #3 }
+ \__chemformula_determine_arrow_length:NN
+ \l__chemformula_arrow_arg_i_box
+ \l__chemformula_arrow_arg_ii_box
+ \chemformula_tikz:nf
+ { inner~sep=0, baseline=(chemformula_arrow_start.base) }
+ {
+ % the coordinates
+ \chemformula_draw:xn
+ { \l__chemformula_arrow_style_tl }
+ {
+ coordinate (chemformula_arrow_start) (0pt,0pt)
+ ++ ( \l__chemformula_compound_sep_tl , .3432em)
+ ++ (0pt,\l__chemformula_arrow_yshift_dim)
+ coordinate (cf_arrow_start)
+ ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0pt)
+ coordinate (cf_arrow_mid)
+ ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0pt)
+ coordinate (cf_arrow_end)
+ ++ ( \l__chemformula_compound_sep_tl , 0pt )
+ (cf_arrow_start) ++ (\l__chemformula_arrow_shortage_dim , 0pt)
+ coordinate (cf_arrow_mid_start)
+ (cf_arrow_end) ++ (-\l__chemformula_arrow_shortage_dim , 0pt)
+ coordinate (cf_arrow_mid_end)
+ }
+ % the arrow labels:
+ \draw
+ node
+ [ above=\l__chemformula_arrow_label_offset_dim ] at (cf_arrow_mid)
+ { \box_use:N \l__chemformula_arrow_arg_i_box }
+ node
+ [ below=\l__chemformula_arrow_label_offset_dim ] at (cf_arrow_mid)
+ { \box_use:N \l__chemformula_arrow_arg_ii_box }
+ ;
+ \tl_use:N \l__chemformula_tmpc_tl
+ }
+ \chemformula_skip_nobreak_penalty:NV
+ \c_zero_skip
+ \l__chemformula_arrow_penalty_tl
+ }
+\cs_generate_variant:Nn \__chemformula_arrow_draw:nnn { V }
+
+\prg_new_conditional:Npnn \chemformula_if_is_arrow:n #1 {p,T,F,TF}
+ {
+ \seq_if_in:NnTF \l__chemformula_arrows_type_seq {#1}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+% commands to declare arrows (can also be used by users):
+% #1: symbol, #2: code
+\NewDocumentCommand \NewChemArrow {mm}
+ {
+ \chemformula_if_is_arrow:nTF {#1}
+ { \msg_error:nnn {chemformula} {new-arrow} {#1} }
+ {
+ % store type in the sequence and code in the property list
+ \seq_put_right:Nn \l__chemformula_arrows_type_seq {#1}
+ \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2}
+ }
+ }
+
+\NewDocumentCommand \DeclareChemArrow {mm}
+ {
+ \chemformula_if_is_arrow:nF {#1}
+ { \seq_put_right:Nn \l__chemformula_arrows_type_seq {#1} }
+ % store type in the sequence and code in the property list
+ \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2}
+ }
+
+\NewDocumentCommand \RenewChemArrow {mm}
+ {
+ \chemformula_if_is_arrow:nTF {#1}
+ { \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2} }
+ { \msg_error:nnn {chemformula} {renew-arrow} {#1} }
+ }
+
+\NewDocumentCommand \ProvideChemArrow {mm}
+ {
+ \chemformula_if_is_arrow:nF {#1}
+ {
+ % store type in the sequence and code in the property list
+ \seq_put_right:Nn \l__chemformula_arrows_type_seq {#1}
+ \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2}
+ }
+ }
+
+\NewDocumentCommand \ShowChemArrow {m}
+ {
+ \chemformula_if_is_arrow:nT {#1}
+ {
+ \prop_get:NnN \l__chemformula_arrows_code_prop {#1}
+ \l__chemformula_tmpa_tl
+ \tl_to_str:N \l__chemformula_tmpa_tl
+ }
+ }
+
+% declare arrows:
+% standard arrows:
+\NewChemArrow {->}
+ { \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
+\NewChemArrow {<-}
+ { \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ; }
+\NewChemArrow {<->}
+ { \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
+% equilibria:
+\NewChemArrow {<=>}
+ {
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+\NewChemArrow {<=>>}
+ {
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
+ }
+\NewChemArrow {<<=>}
+ {
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+% two arrows:
+\NewChemArrow {<>}
+ {
+ \draw[chemarrow,-cf]
+ ([yshift=.2ex]cf_arrow_start) -- ([yshift=.2ex]cf_arrow_end) ;
+ \draw[chemarrow,cf-,]
+ ([yshift=-.2ex]cf_arrow_start) -- ([yshift=-.2ex]cf_arrow_end) ;
+ }
+% isolobal arrow:
+\NewChemArrow {<o>}
+ {
+ \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+ \draw[chemarrow]
+ (cf_arrow_mid) .. controls ++(-.9ex,-1.5ex) and
+ ++(.9ex,-1.5ex) .. (cf_arrow_mid) ;
+ }
+% equilibria upside down:
+\NewChemArrow {>>=<}
+ {
+ \draw[chemarrow,right~cf-]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,-right~cf]
+ ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
+ }
+\NewChemArrow {>=<<}
+ {
+ \draw[chemarrow,right~cf-]
+ ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
+ \draw[chemarrow,-right~cf]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+\NewChemArrow {>=<}
+ {
+ \draw[chemarrow,right~cf-]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,-right~cf]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+%
+\NewChemArrow {<==>}
+ {
+ \draw[chemarrow,double~ equal~ sign~ distance,double,Implies-Implies]
+ (cf_arrow_start) -- (cf_arrow_end) ;
+ }
+% no reaction:
+\NewChemArrow {-/>}
+ {
+ \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (-.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ }
+\NewChemArrow {</-}
+ {
+ \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (.6ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ }
+% net reaction:
+\NewChemArrow {==} { \node at ([yshift=-.2ex]cf_arrow_mid) { = } ; }
+% quasi equilibria:
+\NewChemArrow{<=o>}{
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ \draw[chemarrow] (cf_arrow_mid) circle (.4ex) ;
+}
+\NewChemArrow{<=o>>}{
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
+ \draw[chemarrow] (cf_arrow_mid) circle (.4ex) ;
+}
+\NewChemArrow{<<=o>}{
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ \draw[chemarrow] (cf_arrow_mid) circle (.4ex) ;
+}
+
+% --------------------------------------------------------------------------
+% arrow customization
+\keys_define:nn {chemformula}
+ {
+ arrow-offset .tl_set:N = \l__chemformula_arrow_offset_tl ,
+ arrow-min-length .dim_set:N = \l__chemformula_arrow_minimum_length_dim ,
+ arrow-yshift .dim_set:N = \l__chemformula_arrow_yshift_dim ,
+ arrow-ratio .tl_set:N = \l__chemformula_arrow_ratio_tl ,
+ label-offset .dim_set:N = \l__chemformula_arrow_label_offset_dim ,
+ compound-sep .tl_set:N = \l__chemformula_compound_sep_tl ,
+ arrow-style .tl_set:N = \l__chemformula_arrow_style_tl ,
+ label-style .tl_set:N = \l__chemformula_arrow_label_style_tl ,
+ arrow-penalty .tl_set:N = \l__chemformula_arrow_penalty_tl ,
+ arrow-style .code:n = \tikzset { chemarrow/.style={#1} } ,
+ }
+
+% --------------------------------------------------------------------------
+% MAIN COMMAND
+\cs_new_protected:Npn \__chemformula_ch_main:n #1
+ {
+ \group_begin:
+ % abort if `#1' is blank:
+ \tl_if_blank:nF {#1}
+ {
+ \tl_set:Nn \l__chemmacros_tmpa_tl {#1}
+ \tl_trim_spaces:N \l__chemmacros_tmpa_tl
+ \seq_set_split:NnV \l__chemformula_input_seq {~} \l__chemmacros_tmpa_tl
+ % \seq_show:N \l__chemformula_input_seq
+ % remove empty items in order to avoid unnecessary processing:
+ \seq_remove_all:Nn \l__chemformula_input_seq {}
+ % disable \xspace:
+ \cs_set_eq:NN \xspace \scan_stop:
+ \bool_set_true:N \l_chemformula_inside_ch_bool
+ \tl_if_blank:VF \g__chemformula_options_tl
+ {
+ \keys_set:nV
+ {chemformula}
+ \g__chemformula_options_tl
+ }
+ \seq_map_function:NN
+ \l__chemformula_input_seq
+ \__chemformula_input:n
+ \__chemformula_prepare_output:N \l__chemformula_input_tl
+ \chemformula_write:V \l__chemformula_input_tl
+ }
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemformula_write:n #1
+ {
+ \mode_if_math:TF
+ { \text { \chemformula_font_inner: #1} }
+ { { \chemformula_font_inner: #1 } }
+ }
+\cs_generate_variant:Nn \chemformula_write:n { V }
+
+% internal version of \ch command:
+\cs_new_protected:Npn \chemformula_ch:nn #1#2
+ {
+ \group_align_safe_begin:
+ \chemformula_leave_vmode:
+ \tl_if_blank:nTF {#1}
+ { \tl_gclear:N \g__chemformula_options_tl }
+ { \tl_gset:Nn \g__chemformula_options_tl {#1} }
+ \__chemformula_ch_newline:w #2 \\ \q_no_value \q_stop
+ \group_align_safe_end:
+ \tl_use:N \g__chemformula_output_tl
+% \tl_show:N \g__chemformula_output_tl
+ \tl_gclear:N \g__chemformula_output_tl
+ }
+\cs_generate_variant:Nn \chemformula_ch:nn { V , nV , VV }
+
+% Trickery to use \ch inside align environment:
+% bypass \\:
+\cs_new_protected:Npn \__chemformula_ch_newline:w #1 \\ #2 \q_stop
+ {
+ \__chemformula_ch_align:w #1 & \q_no_value \q_stop
+ \quark_if_no_value:nF {#2}
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \\ }
+ % look for optional argument:
+ \peek_meaning:NTF [
+ { \__chemformula_ch_newline_skip:w }
+ { \__chemformula_ch_newline:w }
+ #2 \q_stop
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_ch_newline_skip:w [ #1 ]
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { [#1] }
+ \__chemformula_ch_newline:w
+ }
+
+% bypass &:
+\cs_new_protected:Npn \__chemformula_ch_align:w #1 & #2 \q_stop
+ {
+ \__chemformula_ch_intertext:w #1 \intertext{} \q_no_value \q_stop
+ \quark_if_no_value:nF {#2}
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { & }
+ \__chemformula_ch_align:w #2 \q_stop
+ }
+ }
+
+% bypass \intertext:
+\cs_new_protected:Npn \__chemformula_ch_intertext:w #1 \intertext#2 #3 \q_stop
+ {
+ \__chemformula_ch_shortintertext:w #1 \shortintertext{} \q_no_value \q_stop
+ \quark_if_no_value:nF {#3}
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \intertext {#2} }
+ \__chemformula_ch_intertext:w #3 \q_stop
+ }
+ }
+
+% bypass \shortintertext:
+\cs_new_protected:Npn \__chemformula_ch_shortintertext:w #1 \shortintertext#2 #3 \q_stop
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl
+ { \__chemformula_ch_main:n {#1} }
+ \quark_if_no_value:nF {#3}
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \shortintertext {#2} }
+ \__chemformula_ch_shortintertext:w #3 \q_stop
+ }
+ }
+
+% --------------------------------------------------------------------------
+% user commands:
+\NewDocumentCommand \ch { O{}m }
+ { \chemformula_ch:nn {#1} {#2} }
+
+\cs_new_protected:Npn \chemformula_chcpd:nn #1#2
+ {
+ \group_begin:
+ \tl_if_blank:nF {#2}
+ {
+ \keys_set:nn {chemformula} {#1}
+ \__chemformula_save_catcodes:
+ \__chemformula_sanitize:Nn
+ \l__chemformula_chemformula_tmpa_tl
+ {#2}
+ \__chemformula_input_compound_no_check:NV
+ \l__chemformula_compound_tl
+ \l__chemformula_chemformula_tmpa_tl
+ \__chemformula_prepare_output:N \l__chemformula_compound_tl
+ \chemformula_write:V \l__chemformula_compound_tl
+ }
+ \group_end:
+ }
+
+\NewDocumentCommand \chcpd { O{}m }
+ { \chemformula_chcpd:nn {#1} {#2} }
+
+% --------------------------------------------------------------------------
+% arrow generation & detection
+\cs_new_protected:Npn \__chemformula_generate_arrows:Nn #1#2
+ {
+ % TODO: is the rescan necessary? Can't we use strings?
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ {
+ \char_set_catcode_other:N \>
+ \char_set_catcode_other:N \<
+ \char_set_catcode_other:N \-
+ \char_set_catcode_other:N \=
+ }
+ {#2}
+ \int_zero:N \l__chemformula_tmpa_int
+ \seq_clear:N \l__chemformula_tmpa_seq
+ \seq_map_inline:Nn \l__chemformula_arrows_type_seq
+ {
+ \tl_if_in:VnT \l__chemformula_tmpa_tl {##1}
+ {
+ \int_incr:N \l__chemformula_tmpa_int
+ \seq_put_right:Nn \l__chemformula_tmpa_seq {##1}
+ }
+ }
+ \int_compare:nTF { \l__chemformula_tmpa_int = 1 }
+ {
+ \tl_replace_once:Nxx \l__chemformula_tmpa_tl
+ { \seq_item:Nn \l__chemformula_tmpa_seq {1} }
+ { \exp_not:N \charrow { \seq_item:Nn \l__chemformula_tmpa_seq {1} } }
+ }
+ {
+ \int_zero:N \l__chemformula_tmpa_int
+ \int_zero:N \l__chemformula_tmpb_int
+ \int_zero:N \l__chemformula_tmpc_int
+ \seq_map_inline:Nn \l__chemformula_tmpa_seq
+ {
+ \int_incr:N \l__chemformula_tmpa_int
+ \int_compare:nT { \l__chemformula_tmpb_int < \tl_count:n {##1} }
+ {
+ \int_set:Nn \l__chemformula_tmpb_int { \tl_count:n {##1} }
+ \int_set_eq:NN \l__chemformula_tmpc_int \l__chemformula_tmpa_int
+ }
+ }
+ \tl_replace_once:Nxx \l__chemformula_tmpa_tl
+ { \seq_item:Nn \l__chemformula_tmpa_seq {\l__chemformula_tmpc_int} }
+ {
+ \exp_not:N \charrow
+ {
+ \seq_item:Nn \l__chemformula_tmpa_seq
+ { \l__chemformula_tmpc_int }
+ }
+ }
+ }
+ \tl_set:NV #1 \l__chemformula_tmpa_tl
+ }
+\cs_generate_variant:Nn \__chemformula_generate_arrows:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_detect_arrows:n #1
+ {
+ \bool_set_false:N \l__chemformula_is_arrow_bool
+ \prop_map_inline:Nn \l__chemformula_arrows_code_prop
+ {
+ \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {##1}
+ \tl_if_in:nVT {#1} \l__chemformula_tmpa_tl
+ {
+ \bool_set_true:N \l__chemformula_is_arrow_bool
+ \prop_map_break:
+ }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% compound names
+\cs_new_protected:Npn \__chemformula_name_compound:w
+ { \peek_meaning:NTF ( { \chname } { ! } }
+
+\NewDocumentCommand \chname { R(){}R(){} }
+ { \chemformula_chwritebelow:nn {#1} {#2} }
+
+\cs_new_protected:Npn \chemformula_chwritebelow:nn #1#2
+ {
+ % \tl_set:Nn \l_tmpa_tl {#1} \show \l_tmpa_tl
+ % \tl_set:Nn \l_tmpa_tl {#2} \show \l_tmpa_tl
+ \c_math_toggle_token
+ \underset
+ {
+ \bool_if:NF \l__chemformula_name_width_bool
+ {
+ \chemformula_dim_to_width:Nn \l__chemformula_name_dim
+ {
+ \chemformula_group_begin:
+ \l__chemformula_name_format_tl {#1}
+ \chemformula_group_end:
+ }
+ }
+ \parbox
+ { \dim_use:N \l__chemformula_name_dim }
+ {
+ \chemformula_group_begin:
+ \l__chemformula_name_format_tl {#1}
+ \chemformula_group_end:
+ }
+ }
+ {
+ \text
+ {
+ \chemformula_group_begin:
+ \strut #2
+ \chemformula_group_end:
+ }
+ }
+ \c_math_toggle_token
+ }
+
+\cs_new_protected:Npn \__chemformula_generate_name:Nn #1#2
+ {
+ \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {#2}
+ \tl_if_in:VnT \l__chemformula_tmpa_tl { ! }
+ {
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { ! }
+ { \__chemformula_name_compound:w }
+ }
+ \tl_set:NV #1 \l__chemformula_tmpa_tl
+ }
+\cs_generate_variant:Nn \__chemformula_generate_name:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_detect_name:n #1
+ {
+ \bool_set_false:N \l__chemformula_is_name_bool
+ \tl_set:Nn \l__chemformula_tmpa_tl {#1}
+ \tl_if_in:VnT \l__chemformula_tmpa_tl { ! }
+ { \bool_set_true:N \l__chemformula_is_name_bool }
+ }
+
+% --------------------------------------------------------------------------
+% parsing input
+% compounds:
+\cs_new_protected:Npn \chemformula_new_compound_property:nn #1#2
+ {
+ \prop_if_in:NnTF \l__chemformula_compound_prop {#1}
+ { \msg_error:nnn {chemformula} {new-compound-property} {#1} }
+ { \prop_put:Nnn \l__chemformula_compound_prop {#1} {#2} }
+ }
+
+\cs_new_protected:Npn \chemformula_renew_compound_property:nn #1#2
+ {
+ \prop_if_in:NnTF \l__chemformula_compound_prop {#1}
+ { \prop_put:Nnn \l__chemformula_compound_prop {#1} {#2} }
+ { \msg_error:nnn {chemformula} {renew-compound-property} {#1} }
+ }
+
+\cs_new_protected:Npn \chemformula_provide_compound_property:nn #1#2
+ { \prop_put_if_new:Nnn \l__chemformula_compound_prop {#1} {#2} }
+
+\cs_new_protected:Npn \chemformula_declare_compound_property:nn #1#2
+ { \prop_put:Nnn \l__chemformula_compound_prop {#1} {#2} }
+
+\cs_new_protected:Npn \chemformula_remove_compound_property:n #1
+ { \prop_remove:Nn \l__chemformula_compound_prop {#1} }
+
+\NewDocumentCommand \NewChemCompoundProperty {mm}
+ { \chemformula_new_compound_property:nn {#1} {#2} }
+
+\NewDocumentCommand \RenewChemCompoundProperty {mm}
+ { \chemformula_renew_compound_property:nn {#1} {#2} }
+
+\NewDocumentCommand \ProvideChemCompoundProperty {mm}
+ { \chemformula_provide_compound_property:nn {#1} {#2} }
+
+\NewDocumentCommand \DeclareChemCompoundProperty {mm}
+ { \chemformula_declare_compound_property:nn {#1} {#2} }
+
+\NewDocumentCommand \RemoveChemCompoundProperty {m}
+ { \chemformula_remove_compound_property:n {#1} }
+
+\chemformula_new_compound_property:nn { 0 } { \chemformula_subscript:n { 0 } }
+\chemformula_new_compound_property:nn { 1 } { \chemformula_subscript:n { 1 } }
+\chemformula_new_compound_property:nn { 2 } { \chemformula_subscript:n { 2 } }
+\chemformula_new_compound_property:nn { 3 } { \chemformula_subscript:n { 3 } }
+\chemformula_new_compound_property:nn { 4 } { \chemformula_subscript:n { 4 } }
+\chemformula_new_compound_property:nn { 5 } { \chemformula_subscript:n { 5 } }
+\chemformula_new_compound_property:nn { 6 } { \chemformula_subscript:n { 6 } }
+\chemformula_new_compound_property:nn { 7 } { \chemformula_subscript:n { 7 } }
+\chemformula_new_compound_property:nn { 8 } { \chemformula_subscript:n { 8 } }
+\chemformula_new_compound_property:nn { 9 } { \chemformula_subscript:n { 9 } }
+\chemformula_new_compound_property:nn { * } { \chemformula_star_adduct: }
+\chemformula_new_compound_property:nn { . } { \chemformula_adduct: }
+\chemformula_new_compound_property:nn { - } { \chemformula_single_bond: }
+\chemformula_new_compound_property:nn { = } { \chemformula_double_bond: }
+\chemformula_new_compound_property:nn { + } { \chemformula_triple_bond: }
+\chemformula_new_compound_property:nn { ' } { \chemformula_prime: }
+
+% numbers
+\prop_put:Nnn \l__chemformula_numbers_prop { 0 } { 0 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 1 } { 1 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 2 } { 2 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 3 } { 3 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 4 } { 4 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 5 } { 5 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 6 } { 6 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 7 } { 7 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 8 } { 8 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 9 } { 9 }
+
+% behaviour in a charge
+\prop_put:Nnn \l__chemformula_charge_prop { 0 } { \chemformula_charge_style:n { 0 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 1 } { \chemformula_charge_style:n { 1 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 2 } { \chemformula_charge_style:n { 2 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 3 } { \chemformula_charge_style:n { 3 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 4 } { \chemformula_charge_style:n { 4 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 5 } { \chemformula_charge_style:n { 5 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 6 } { \chemformula_charge_style:n { 6 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 7 } { \chemformula_charge_style:n { 7 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 8 } { \chemformula_charge_style:n { 8 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 9 } { \chemformula_charge_style:n { 9 } }
+\prop_put:Nnn \l__chemformula_charge_prop { + } { \chemformula_plus: }
+\prop_put:Nnn \l__chemformula_charge_prop { - } { \chemformula_minus: }
+\prop_put:Nnn \l__chemformula_charge_prop { . } { \chemformula_radical_or_decimal: }
+\prop_put:Nnn \l__chemformula_charge_prop { , } { \chemformula_decimal: }
+
+% stoichiometric factors
+\prop_put:Nnn \l__chemformula_stoich_prop { 0 } { 0 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 1 } { 1 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 2 } { 2 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 3 } { 3 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 4 } { 4 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 5 } { 5 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 6 } { 6 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 7 } { 7 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 8 } { 8 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 9 } { 9 }
+\prop_put:Nnn \l__chemformula_stoich_prop { . } { \chemformula_decimal: }
+\prop_put:Nnn \l__chemformula_stoich_prop { , } { \chemformula_decimal: }
+\prop_put:Nnn \l__chemformula_stoich_prop { / } { / }
+\prop_put:Nnn \l__chemformula_stoich_prop { _ } { _ }
+\prop_put:Nnn \l__chemformula_stoich_prop { ( } { ( }
+\prop_put:Nnn \l__chemformula_stoich_prop { ) } { ) }
+
+\prop_put:Nnn \l__chemformula_no_stoich_prop { . } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { , } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { / } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { _ } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { ( } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { ) } { }
+
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 0 } { \chemformula_charge_style:n { 0 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 1 } { \chemformula_charge_style:n { 1 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 2 } { \chemformula_charge_style:n { 2 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 3 } { \chemformula_charge_style:n { 3 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 4 } { \chemformula_charge_style:n { 4 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 5 } { \chemformula_charge_style:n { 5 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 6 } { \chemformula_charge_style:n { 6 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 7 } { \chemformula_charge_style:n { 7 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 8 } { \chemformula_charge_style:n { 8 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 9 } { \chemformula_charge_style:n { 9 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { + } { \chemformula_plus: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { - } { \chemformula_minus: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { . } { \chemformula_radical_or_decimal: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { , } { \chemformula_decimal: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { ' } { \chemformula_kroegervink_negative: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { x } { \chemformula_kroegervink_neutral: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { * } { \chemformula_kroegervink_positive: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { . } { \chemformula_kroegervink_positive: }
+
+% --------------------------------------------------------------------------
+% bonds:
+\cs_new_protected:Npn \chemformula@bondlength
+ { \l__chemformula_bond_dim }
+
+\cs_new_protected:Npn \chemformula_single_bond:
+ { \chemformula_bond:n {single} }
+
+\cs_new_protected:Npn \chemformula_double_bond:
+ { \chemformula_bond:n {double} }
+
+\cs_new_protected:Npn \chemformula_triple_bond:
+ { \chemformula_bond:n {triple} }
+
+\cs_new_protected:Npn \chemformula_bond:n #1
+ {
+ \chemformula_skip_nobreak:N \l__chemformula_bond_space_dim
+ \chemformula_tikz:nn
+ {
+ inner~sep = 0pt ,
+ outer~sep = 0pt ,
+ text~height = 1em ,
+ baseline = (chemformula-bond-ground.base)
+ }
+ {
+ \draw node[ draw=none, minimum~height=1em, minimum~width=0 ]
+ (chemformula-bond-ground) at (0pt,0pt) {};
+ \draw (chemformula-bond-ground) ++ (0pt,-.1716em)
+ coordinate (chemformula-bond-start) ;
+ \draw (chemformula-bond-start) ++(\l__chemformula_bond_dim ,0pt)
+ coordinate (chemformula-bond-end) ;
+ \tl_if_blank:nTF {#1}
+ { \__chemformula_bond_draw:n {single} }
+ { \__chemformula_bond_draw:n {#1} }
+ }
+ \chemformula_skip_nobreak_penalty:NV
+ \l__chemformula_bond_space_dim
+ \l__chemformula_bond_penalty_tl
+ }
+
+\cs_new_protected:Npn \__chemformula_bond_draw:n #1
+ {
+ \__chemformula_reset:Nn \l__chemformula_tmpa_tl {#1}
+ \prop_item:NV \l__chemformula_bonds_prop
+ \l__chemformula_tmpa_tl
+ }
+
+\cs_new_protected:Npn \chemformula_declare_bond:nn #1#2
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \cs_set:cpn { chemformula_bond_type_#1: } {} }
+ { \cs_new_protected:cpn { chemformula_bond_type_#1: } {} }
+ \prop_put:Nnn \l__chemformula_bonds_prop {#1} {#2}
+ }
+
+\cs_new_protected:Npn \chemformula_new_bond:nn #1#2
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \msg_error:nnn {chemformula} {new-bond} {#1} }
+ { \chemformula_declare_bond:nn {#1} {#2} }
+ }
+
+\cs_new_protected:Npn \chemformula_provide_bond:nn #1#2
+ {
+ \cs_if_exist:cF { chemformula_bond_type_#1: }
+ { \chemformula_declare_bond:nn {#1} {#2} }
+ }
+
+\cs_new_protected:Npn \chemformula_renew_bond:nn #1#2
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \chemformula_declare_bond:nn {#1} {#2} }
+ { \msg_error:nnn {chemformula} {renew-bond} {#1} }
+ }
+
+\cs_new_protected:Npn \chemformula_new_bond_alias:nn #1#2
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#2: }
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \msg_error:nnn {chemformula} {new-bond} {#1} }
+ { \cs_new_protected:cpn { chemformula_bond_type_#1: } {} }
+ \prop_get:NnN \l__chemformula_bonds_prop {#2} \l__chemformula_tmpa_tl
+ \prop_put:Nno \l__chemformula_bonds_prop {#1} { \l__chemformula_tmpa_tl }
+ }
+ { \msg_error:nnnn {chemformula} {bond-alias} {#1} {#2} }
+ }
+
+\cs_new_protected:Npn \chemformula_declare_bond_alias:nn #1#2
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#2: }
+ {
+ \cs_if_exist:cF { chemformula_bond_type_#1: }
+ { \cs_new_protected:cpn { chemformula_bond_type_#1: } {} }
+ \prop_get:NnN \l__chemformula_bonds_prop {#2} \l__chemformula_tmpa_tl
+ \prop_put:Nno \l__chemformula_bonds_prop {#1} { \l__chemformula_tmpa_tl }
+ }
+ { \msg_error:nnnn {chemformula} {bond-alias} {#1} {#2} }
+ }
+
+\cs_new_protected:Npn \chemformula_show_bond:n #1
+ {
+ \prop_get:NnN \l__chemformula_bonds_prop {#1} \l__chemformula_tmpa_tl
+ \tl_to_str:N \l__chemformula_tmpa_tl
+ }
+
+\NewDocumentCommand \NewChemBond {mm}
+ { \chemformula_new_bond:nn {#1} {#2} }
+
+\NewDocumentCommand \ProvideChemBond {mm}
+ { \chemformula_provide_bond:nn {#1} {#2} }
+
+\NewDocumentCommand \DeclareChemBond {mm}
+ { \chemformula_declare_bond:nn {#1} {#2} }
+
+\NewDocumentCommand \RenewChemBond {mm}
+ { \chemformula_renew_bond:nn {#1} {#2} }
+
+\NewDocumentCommand \NewChemBondAlias {mm}
+ { \chemformula_new_bond_alias:nn {#1} {#2} }
+
+\NewDocumentCommand \DeclareChemBondAlias {mm}
+ { \chemformula_declare_bond_alias:nn {#1} {#2} }
+
+\NewDocumentCommand \ShowChemBond {m}
+ { \chemformula_show_bond:n {#1} }
+
+\NewDocumentCommand \bond {m}
+ { \chemformula_bond:n {#1} }
+
+% now let's declare some default bonds:
+\NewChemBond {single}
+ { \draw[chembond] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias {normal} {single}
+\NewChemBondAlias {sb} {single}
+
+\NewChemBond {semisingle}
+ { \draw[chembond,densely~dotted] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias {dotted} {semisingle}
+
+\NewChemBond {double}
+ {
+ \foreach \i in {-.0858em,.0858em}{
+ \draw[chembond]
+ ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
+ }
+ }
+\NewChemBondAlias {db} {double}
+
+\NewChemBond {semidouble}
+ {
+ \foreach \i/\style in {-.0858em/,.0858em/densely~dotted}{
+ \draw[chembond,\style]
+ ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
+ }
+ }
+
+\NewChemBondAlias {deloc} {semidouble}
+
+\NewChemBond {triple}
+ {
+ \foreach \i in {-.1287em,0em,.1287em}{
+ \draw[chembond]
+ ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
+ }
+ }
+\NewChemBondAlias {tp} {triple}
+
+\NewChemBond {semitriple}
+ {
+ \foreach \i/\style in {-.1287em/,0em/,.1287em/densely~dotted}{
+ \draw[chembond,\style]
+ ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
+ }
+ }
+\NewChemBondAlias {tdeloc} {semitriple}
+
+\NewChemBond {coordright}
+ { \draw[chembond,Butt~Cap->] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias {co>} {coordright}
+
+\NewChemBond {coordleft}
+ { \draw[chembond,<-Butt~Cap] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias {<co} {coordleft}
+
+% --------------------------------------------------------------------------
+% sub- and superscripts
+\cs_new_protected:Npn \__chemformula_number_style:n #1
+ {
+ \bool_if:NTF \l__chemformula_number_style_math_bool
+ { \ensuremath {#1} }
+ { \ensuremath { \text {#1} } }
+ }
+\cs_generate_variant:Nn \__chemformula_number_style:n { V }
+
+\cs_new_protected:Npn \chemformula_charge_style:n #1
+ {
+ \bool_if:NTF \l__chemformula_charge_style_math_bool
+ { \ensuremath {#1} }
+ { \ensuremath { \text {#1} } }
+ }
+\cs_generate_variant:Nn \chemformula_charge_style:n { V }
+
+% subscripts
+% remove double or nested sub- and superscripts
+\cs_new_protected:Npn \chemformula_subscript:n #1
+ {
+ \chemformula_nobreak:
+ \tl_if_eq:nnTF {#1} { \chemformula_superscript:n }
+ { \__chemformula_subscript:n }
+ {
+ \tl_if_eq:nnTF {#1} { \chemformula_subscript:n }
+ { \__chemformula_subscript:n }
+ {
+ \tl_set:Nn \l__chemformula_tmpc_tl {#1}
+ \tl_if_in:nnT {#1} { \chemformula_subscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_subscript:n } }
+ \tl_if_in:nnT {#1} { \chemformula_superscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_superscript:n } }
+ \__chemformula_subscript:V \l__chemformula_tmpc_tl
+ }
+ }
+ }
+
+% handle subscripts
+\cs_new_protected:Npn \__chemformula_subscript:n #1
+ {
+ \tl_put_right:Nn \l__chemformula_subscript_tl {#1}
+ \__chemformula_clean_subscript:
+ % if a subscript follows just store and do nothing else
+ \peek_meaning:NF \chemformula_subscript:n
+ {
+ % if a superscript follows store and do nothing else
+ % if something else follows both sub- and superscript
+ \peek_meaning:NF \chemformula_superscript:n
+ {
+ \__chemformula_measure_subscript:V \l__chemformula_subscript_tl
+ \__chemformula_measure_superscript:V \l__chemformula_superscript_tl
+ \__chemformula_use_sub_and_superscript:
+ }
+ }
+ }
+\cs_generate_variant:Nn \__chemformula_subscript:n { V }
+
+% TODO: add hook for cleanup?
+% similar to ChemCompoundProperty?
+\prop_new:N \l__chemformula_clean_subscript_prop
+\seq_new:N \l__chemformula_clean_subscript_seq
+
+\cs_new_protected:Npn \chemformula_add_subscript_cleanup:nn #1#2
+ {
+ \seq_put_right:Nn \l__chemformula_clean_subscript_seq {#1}
+ \prop_put:Nnn \l__chemformula_clean_subscript_prop {#1} {#2}
+ }
+
+% \NewDocumentCommand \ChemCleanSubscript {mm}
+% { \chemformula_add_subscript_cleanup:nn {#1} {#2} }
+
+\chemformula_add_subscript_cleanup:nn
+ { \chemformula_single_bond: }
+ { \chemformula_minus: }
+\chemformula_add_subscript_cleanup:nn
+ { \chemformula_triple_bond: }
+ { \chemformula_plus: }
+\chemformula_add_subscript_cleanup:nn
+ { \chemformula_adduct: }
+ { . }
+\chemformula_add_subscript_cleanup:nn
+ { \chemformula_star_adduct: }
+ { * }
+
+\cs_new_protected:Npn \__chemformula_clean_subscript:
+ {
+ \seq_map_inline:Nn \l__chemformula_clean_subscript_seq
+ {
+ \tl_replace_all:Nnx \l__chemformula_subscript_tl
+ {##1}
+ { \prop_item:Nn \l__chemformula_clean_subscript_prop {##1} }
+ }
+ % \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ % { \chemformula_single_bond: } { \chemformula_minus: }
+ % \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ % { \chemformula_triple_bond: } { \chemformula_plus: }
+ % \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ % { \chemformula_adduct: } { . }
+ % \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ % { \chemformula_star_adduct: } { * }
+ }
+\cs_generate_variant:Nn \tl_replace_all:Nnn {Nnx}
+
+\cs_new_protected:Npn \__chemformula_subscript_raise:N #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \c_math_toggle_token \scriptstyle Hg \c_math_toggle_token }
+ \hbox_set:Nn \l__chemformula_tmpb_box { Hg }
+ \dim_set:Nn #1
+ {
+ - \box_ht:N \l__chemformula_tmpa_box
+ + .4 \box_ht:N \l__chemformula_tmpb_box
+ + \l__chemformula_subscript_shift_additional_tl
+ }
+ \chemformula_leave_vmode:
+ \tex_raise:D #1
+ }
+
+\cs_new_protected:Npn \__chemformula_subscript_write:n #1
+ {
+ \chemformula_nobreak:
+ \group_begin:
+ \bool_set_true:N \l__chemformula_inside_subscript_bool
+ \tl_set_eq:NN \chemformula_subscript:n \use:n
+ \tl_set_eq:NN \chemformula_superscript:n \use:n
+ \__chemformula_subscript_raise:N \l__chemformula_subscript_shift_dim
+ \hbox:n
+ {
+ \c_math_toggle_token
+ \scriptstyle
+ \prop_get:NoNTF \l__chemformula_numbers_prop
+ {#1} \l__chemformula_tmpa_tl
+ { \__chemformula_number_style:V \l__chemformula_tmpa_tl }
+ { \__chemformula_number_style:n {#1} }
+ \c_math_toggle_token
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemformula_subscript_write:n { V }
+
+\cs_new_protected:Npn \__chemformula_measure_subscript:n #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \__chemformula_subscript_write:n {#1} }
+ \dim_set:Nn \l__chemformula_subscript_dim
+ { -\box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ }
+\cs_generate_variant:Nn \__chemformula_measure_subscript:n { V }
+
+% superscripts
+% remove double or nested sub- and superscripts
+\cs_new_protected:Npn \chemformula_superscript:n #1
+ {
+ \chemformula_nobreak:
+ \tl_if_eq:nnTF {#1} { \chemformula_superscript:n }
+ { \__chemformula_superscript:n }
+ {
+ \tl_if_eq:nnTF {#1} { \chemformula_subscript:n }
+ { \__chemformula_superscript:n }
+ {
+ \tl_set:Nn \l__chemformula_tmpc_tl {#1}
+ \tl_if_in:nnT {#1} { \chemformula_subscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_subscript:n } }
+ \tl_if_in:nnT {#1} { \chemformula_superscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_superscript:n } }
+ \__chemformula_superscript:V \l__chemformula_tmpc_tl
+ }
+ }
+ }
+
+% handle superscripts
+\cs_new_protected:Npn \__chemformula_superscript:n #1
+ {
+ \tl_put_right:Nn \l__chemformula_superscript_tl {#1}
+ \__chemformula_clean_superscript:
+ \peek_meaning:NF \chemformula_superscript:n
+ {
+ \peek_meaning:NF \chemformula_subscript:n
+ {
+ \__chemformula_measure_subscript:V \l__chemformula_subscript_tl
+ \__chemformula_measure_superscript:V \l__chemformula_superscript_tl
+ \__chemformula_use_sub_and_superscript:
+ }
+ }
+ }
+\cs_generate_variant:Nn \__chemformula_superscript:n { V }
+
+% TODO: add hook for cleanup?
+% \prop_new:N \l__chemformula_clean_superscript_prop
+% \seq_new:N \l__chemformula_clean_superscript_seq
+
+% \cs_new_protected:Npn \chemformula_add_superscript_cleanup:nnn #1#2#3
+% {
+% \seq_put_right:Nn \l__chemformula_clean_superscript_seq {#1}
+% \prop_put:Nnn \l__chemformula_clean_superscript_prop {#1}
+% { \bool_if:NTF \l__chemformula_kroegervink_bool {#2} {#3} }
+% }
+
+% \chemformula_add_superscript_cleanup:nnn
+% { \chemformula_single_bond: }
+% { \chemformula_minus: }
+% { \chemformula_minus: }
+% \chemformula_add_superscript_cleanup:nnn
+% { - }
+% { \chemformula_minus: }
+% { \chemformula_minus: }
+% \chemformula_add_superscript_cleanup:nnn
+% { \chemformula_triple_bond: }
+% { \chemformula_plus: }
+% { \chemformula_plus: }
+% \chemformula_add_superscript_cleanup:nnn
+% { + }
+% { \chemformula_plus: }
+% { \chemformula_plus: }
+% \chemformula_add_superscript_cleanup:nnn
+% { . }
+% { \chemformula_radical_or_decimal: }
+% { \chemformula_kroegervink_positive: }
+% \chemformula_add_superscript_cleanup:nnn
+% { \chemformula_adduct: }
+% { \chemformula_radical_or_decimal: }
+% { \chemformula_kroegervink_positive: }
+% \chemformula_add_superscript_cleanup:nnn
+% { \chemformula_radical_or_decimal: }
+% { \chemformula_radical_or_decimal: }
+% { \chemformula_kroegervink_positive: }
+% \chemformula_add_superscript_cleanup:nnn
+% { \chemformula_star_adduct: }
+% { * }
+% { \chemformula_kroegervink_positive: }
+% \chemformula_add_superscript_cleanup:nnn
+% { * }
+% { * }
+% { \chemformula_kroegervink_positive: }
+% \chemformula_add_superscript_cleanup:nnn
+% { ' }
+% { ' }
+% { \chemformula_kroegervink_negative: }
+% \chemformula_add_superscript_cleanup:nnn
+% { \chemformula_prime: }
+% { \chemformula_prime: }
+% { \chemformula_kroegervink_negative: }
+% \chemformula_add_superscript_cleanup:nnn
+% { , }
+% { \chemformula_decimal: }
+% { , }
+
+% rename this function into treatment instead of cleanup
+\cs_new_protected:Npn \__chemformula_clean_superscript:
+ {
+ % \seq_map_inline:Nn \l__chemformula_clean_superscript_seq
+ % {
+ % \tl_replace_all:Nnx \l__chemformula_superscript_tl
+ % {##1}
+ % { \prop_item:Nn \l__chemformula_clean_superscript_prop {##1} }
+ % }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_single_bond: } { \chemformula_minus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { - } { \chemformula_minus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_triple_bond: } { \chemformula_plus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { + } { \chemformula_plus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_adduct: } { \chemformula_radical_or_decimal: }
+ \bool_if:NTF \l__chemformula_kroegervink_bool
+ {
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { ' } { \chemformula_kroegervink_negative: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_adduct: } { . }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_star_adduct: } { * }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_radical_or_decimal: } { . }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_prime: } { \chemformula_kroegervink_negative: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { * } { \chemformula_kroegervink_positive: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { . } { \chemformula_kroegervink_positive: }
+ }
+ {
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_star_adduct: } { * }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { . } { \chemformula_radical_or_decimal: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { , } { \chemformula_decimal: }
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_superscript_raise:N #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \c_math_toggle_token \scriptstyle Hg \c_math_toggle_token }
+ \hbox_set:Nn \l__chemformula_tmpb_box { Hg }
+ \dim_set:Nn #1
+ {
+ + \box_ht:N \l__chemformula_tmpb_box
+ - .5 \box_ht:N \l__chemformula_tmpa_box
+ + \l__chemformula_superscript_shift_additional_tl
+ }
+ \chemformula_leave_vmode:
+ \tex_raise:D #1
+ }
+
+\cs_new_protected:Npn \__chemformula_superscript_write:n #1
+ {
+ \chemformula_nobreak:
+ \group_begin:
+ \bool_set_true:N \l__chemformula_inside_superscript_bool
+ \tl_set_eq:NN \chemformula_subscript:n \use:n
+ \tl_set_eq:NN \chemformula_superscript:n \use:n
+ \__chemformula_superscript_raise:N \l__chemformula_superscript_shift_dim
+ \hbox:n
+ {
+ \c_math_toggle_token
+ \scriptstyle
+ % TODO: this is at the wrong place here -- we need to map through
+ % the superscript tokens!
+ \bool_if:NTF \l__chemformula_kroegervink_bool
+ { % TODO: is the o argument necessary?
+ \prop_get:NoNTF \l__chemformula_kroegervink_prop
+ {#1} \l__chemformula_tmpa_tl
+ { \tl_use:N \l__chemformula_tmpa_tl }
+ { \chemformula_charge_style:n {#1} }
+ }
+ { % TODO: is the o argument necessary?
+ \prop_get:NoNTF \l__chemformula_charge_prop
+ {#1} \l__chemformula_tmpa_tl
+ { \tl_use:N \l__chemformula_tmpa_tl }
+ { \chemformula_charge_style:n {#1} }
+ }
+ \c_math_toggle_token
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemformula_superscript_write:n { V }
+
+\cs_new_protected:Npn \__chemformula_measure_superscript:n #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \__chemformula_superscript_write:n {#1} }
+ \dim_set:Nn \l__chemformula_superscript_dim
+ { -\box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ }
+\cs_generate_variant:Nn \__chemformula_measure_superscript:n { V }
+
+% typeset both sub- and superscripts
+\cs_new_protected:Npn \__chemformula_use_sub_and_superscript:
+ {
+ \group_begin:
+ % No shift for excited state
+ \tl_if_eq:VnT \l__chemformula_superscript_tl {*}
+ {
+ \bool_set_false:N \l__chemformula_charge_full_shift_bool
+ \dim_zero:N \l__chemformula_charge_shift_dim
+ }
+ % no shift for Kroeger Vink notation
+ \bool_if:NT \l__chemformula_kroegervink_bool
+ {
+ \bool_set_false:N \l__chemformula_charge_full_shift_bool
+ \dim_zero:N \l__chemformula_charge_shift_dim
+ }
+ % align to the right if isotope else to the left
+ \bool_if:NTF \l__chemformula_is_isotope_bool
+ {
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \dim_compare:nT
+ { \l__chemformula_subscript_dim < \l__chemformula_superscript_dim }
+ {
+ \chemformula_skip_nobreak:n { -\l__chemformula_subscript_dim }
+ \chemformula_skip_nobreak:N \l__chemformula_superscript_dim
+ }
+ }
+ }
+ {
+ % add hshift to the superscript if there also is a subscript
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ {
+ \bool_if:NTF \l__chemformula_charge_full_shift_bool
+ { \chemformula_skip_nobreak:n { -\l__chemformula_subscript_dim } }
+ { \chemformula_skip_nobreak:N \l__chemformula_charge_shift_dim }
+ }
+ }
+ }
+ % typeset superscript
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \__chemformula_superscript_write:V \l__chemformula_superscript_tl
+ % skip back for the subscript
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ {
+ \bool_if:NTF \l__chemformula_is_isotope_bool
+ { \chemformula_skip_nobreak:N \l__chemformula_subscript_dim }
+ {
+ \chemformula_skip_nobreak:N \l__chemformula_superscript_dim
+ \bool_if:NTF \l__chemformula_charge_full_shift_bool
+ { \chemformula_skip_nobreak:N \l__chemformula_subscript_dim }
+ {
+ \chemformula_skip_nobreak:n
+ { -\l__chemformula_charge_shift_dim }
+ }
+ }
+ }
+ }
+ % typeset subscript
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ { \__chemformula_subscript_write:V \l__chemformula_subscript_tl }
+ \bool_if:NF \l__chemformula_is_isotope_bool
+ {
+ \dim_zero:N \l__chemformula_tmpa_dim
+ \bool_if:NTF \l__chemformula_charge_full_shift_bool
+ {
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ { \dim_set:Nn \l__chemformula_tmpa_dim
+ { - \l__chemformula_superscript_dim } }
+ }
+ {
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ {
+ \dim_set:Nn \l__chemformula_tmpa_dim
+ {
+ \l__chemformula_charge_shift_dim
+ - \l__chemformula_superscript_dim
+ + \l__chemformula_subscript_dim
+ }
+ }
+ }
+ }
+ \dim_compare:nT { \l__chemformula_tmpa_dim > 0pt }
+ { \chemformula_skip_nobreak:N \l__chemformula_tmpa_dim }
+ }
+ \group_end:
+ % clean up
+ \bool_set_false:N \l__chemformula_is_isotope_bool
+ \tl_clear:N \l__chemformula_subscript_tl
+ \tl_clear:N \l__chemformula_superscript_tl
+ }
+
+% --------------------------------------------------------------------------
+% read the input
+\cs_new_protected:Npn \__chemformula_input:n #1
+ {
+ \__chemformula_save_catcodes:
+ \__chemformula_sanitize:Nn \l__chemformula_chemformula_tmpa_tl {#1}
+ \__chemformula_input_escape_text:V \l__chemformula_chemformula_tmpa_tl
+ \__chemformula_input_escape_math:n {#1}
+ \__chemformula_input_stoich:n {#1}
+ \__chemformula_clean_chemmacros:V \l__chemformula_chemformula_tmpa_tl
+ \__chemformula_input_compound:NV
+ \l__chemformula_input_tl
+ \l__chemformula_chemformula_tmpa_tl
+ \__chemformula_input_arrow:n {#1}
+ \__chemformula_input_name:n {#1}
+ \__chemformula_input_addition:n {#1}
+ \__chemformula_input_symbol:n {#1}
+ }
+
+% --------------------------------------------------------------------------
+% set options for next compound:
+\cs_new_protected:Npn \__chemformula_input_options:n #1
+ {
+ % \makeatother
+ \char_set_catcode_other:N \@
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ { \char_set_catcode_letter:N \@ }
+ {#1}
+ \tl_if_in:VnTF \l__chemformula_tmpa_tl { @ }
+ {
+ \bool_set_true:N \l__chemformula_options_bool
+ \bool_set_true:N \l__chemformula_is_option_bool
+ \tl_remove_all:Nn \l__chemformula_tmpa_tl { @ }
+ \exp_last_unbraced:Nno
+ \tl_set:Nn \l__chemformula_internal_options_tl
+ { \l__chemformula_tmpa_tl }
+ }
+ { \bool_set_false:N \l__chemformula_is_option_bool }
+ }
+
+% --------------------------------------------------------------------------
+% input stoichiometric factors
+\cs_new_protected:Npn \chemformula_decimal: { { \l__chemformula_decimal_output_tl } }
+
+\cs_new_protected:Npn \__chemformula_input_stoich:n #1
+ {
+ \bool_set_true:N \l__chemformula_stoich_bool
+ % the factor consists only of a parenthesis or a decimal marcer:
+ \bool_set_true:N \l__chemformula_no_stoich_bool
+ \tl_map_inline:nn {#1}
+ {
+ \prop_if_in:NnF \l__chemformula_no_stoich_prop {##1}
+ { \bool_set_false:N \l__chemformula_no_stoich_bool }
+ }
+ \bool_if:NF \l__chemformula_no_stoich_bool
+ {
+ \tl_map_inline:nn {#1}
+ {
+ \prop_get:NnNTF \l__chemformula_stoich_prop {##1} \l__chemformula_tmpa_tl
+ {
+ \bool_if:NT \l__chemformula_stoich_bool
+ { \tl_put_right:NV \l__chemformula_stoich_tl \l__chemformula_tmpa_tl }
+ }
+ { \bool_set_false:N \l__chemformula_stoich_bool }
+ }
+ }
+ \bool_if:NTF \l__chemformula_stoich_bool
+ {
+ \tl_if_blank:VF \l__chemformula_stoich_tl
+ {
+ \tl_put_left:Nn \l__chemformula_stoich_tl { \q_mark }
+ \__chemformula_sanitize:NV
+ \l__chemformula_stoich_tl
+ \l__chemformula_stoich_tl
+ \__chemformula_print_stoich:V
+ \l__chemformula_stoich_tl
+ }
+ }
+ { \tl_clear:N \l__chemformula_stoich_tl }
+ }
+
+\cs_new_protected:Npn \chemformula_bm:n #1 {#1}
+
+\cs_new_protected:Npn \__chemformula_print_stoich:n #1
+ { \chemformula_parse_stoich:n {#1} }
+\cs_generate_variant:Nn \__chemformula_print_stoich:n { V }
+
+\cs_new_protected:Npn \chemformula_parse_stoich:n #1
+ { \__chemformula_parse_stoich:w #1 \q_nil }
+
+\NewDocumentCommand \chstoich {m}
+ { \chemformula_parse_stoich:n {#1} }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich:w \q_mark #1 \q_nil
+ {
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_stoich_is_iupac_bool {#1} { ( } { ) }
+ \bool_if:NTF \l__chemformula_stoich_is_iupac_bool
+ { \__chemformula_parse_stoich_iupac:n {#1} }
+ { \__chemformula_parse_stoich_regular:n {#1} }
+ }
+
+\DeclareInstance { xfrac } { chemformula-text-frac } { text }
+ {
+ slash-left-kern = -.15em ,
+ numerator-top-sep = 0pt ,
+ slash-right-kern = -.15em
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_regular:n #1
+ {
+ \tl_if_in:nnTF {#1} { / }
+ { \__chemformula_parse_stoich_frac:n {#1} }
+ { \__chemformula_parse_stoich_decimal:n {#1} }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_decimal:n #1
+ {
+ % get head:
+ \tl_set:Nx \l__chemformula_tmpa_tl { \tl_head:n {#1} }
+ \tl_set:Nn \l__chemformula_tmpb_tl { \chemformula_decimal: }
+ % check if stoich starts with decimal-marker and add leading 0 if so:
+ \tl_if_eq:NNTF \l__chemformula_tmpa_tl \l__chemformula_tmpb_tl
+ { \tl_put_right:Nn \l__chemformula_input_tl { 0#1 } }
+ { \tl_put_right:Nn \l__chemformula_input_tl {#1} }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_frac:n #1
+ {
+ \tl_if_in:nnTF {#1} { _ }
+ { \__chemformula_parse_stoich_misc_frac:w #1 \q_nil }
+ { \__chemformula_parse_stoich_frac:w #1 \q_nil }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_frac:w #1/#2 \q_nil
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \__chemformula_frac:nn {#1} {#2} }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_misc_frac:w #1_#2/#3 \q_nil
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \__chemformula_misc_frac:nnn {#1} {#2} {#3} }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_iupac:n #1
+ {
+ \bool_if:NTF \l__chemformula_stoich_parse_iupac_bool
+ { \__chemformula_parse_stoich_iupac:w #1 \q_nil }
+ { \tl_put_right:Nn \l__chemformula_input_tl {#1} }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_iupac:w (#1) \q_nil
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl { ( }
+ \__chemformula_parse_stoich_regular:n {#1}
+ \tl_put_right:Nn \l__chemformula_input_tl { ) }
+ }
+
+\cs_new_eq:NN \chemformula_math_frac:nn \frac
+
+\cs_new_protected:Npn \__chemformula_frac:nn #1#2
+ {
+ \bool_if:NT \l__chemformula_xfrac_bool
+ { \sfrac[chemformula-text-frac]{#1}{#2} }
+ \bool_if:NT \l__chemformula_nicefrac_bool
+ { \nicefrac{#1}{#2} }
+ \bool_if:NT \l__chemformula_mathfrac_bool
+ {
+ \c_math_toggle_token
+ \chemformula_math_frac:nn { \text {#1} } { \text {#2} }
+ \c_math_toggle_token
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_misc_frac:nnn #1#2#3
+ {
+ \bool_if:NT \l__chemformula_xfrac_bool
+ { #1\sfrac[chemformula-text-frac]{#2}{#3} }
+ \bool_if:NT \l__chemformula_nicefrac_bool
+ { #1\nicefrac{#2}{#3} }
+ \bool_if:NT \l__chemformula_mathfrac_bool
+ {
+ #1
+ \c_math_toggle_token
+ \chemformula_math_frac:nn { \text {#2} } { \text {#3} }
+ \c_math_toggle_token
+ }
+ }
+
+% --------------------------------------------------------------------------
+% input compounds
+\cs_new_protected:Npn \__chemformula_input_compound:Nn #1#2
+ {
+ % \tl_show:n {#1}
+ \tl_if_blank:VTF \l__chemformula_stoich_tl
+ {
+ % TODO
+ \__chemformula_detect_addition_symbols:n {#2}
+ \__chemformula_detect_symbols:n {#2}
+ \__chemformula_detect_arrows:n {#2}
+ \__chemformula_detect_name:n {#2}
+ \__chemformula_input_options:n {#2}
+ \bool_if:NT \l__chemformula_is_option_bool
+ {
+ \tl_put_right:Nn #1
+ {
+ \group_begin:
+ % open group
+ \keys_set:nV
+ {chemformula}
+ \l__chemformula_internal_options_tl
+ }
+ }
+ \bool_if:nT
+ {
+ !\l__chemformula_is_option_bool &&
+ !\l__chemformula_is_addition_symbol_bool &&
+ !\l__chemformula_is_symbol_bool &&
+ !\l__chemformula_is_arrow_bool &&
+ !\l__chemformula_is_name_bool &&
+ !\l__chemformula_first_last_text_bool &&
+ !\l__chemformula_first_last_math_bool
+ }
+ {
+ \__chemformula_input_compound_no_check:Nn #1 {#2}
+ \bool_if:NT \l__chemformula_options_bool
+ {
+ \tl_put_right:Nn #1
+ {
+ % end group
+ \group_end:
+ \tl_clear:N \l__chemformula_internal_options_tl
+ }
+ \bool_set_false:N \l__chemformula_options_bool
+ }
+ }
+ }
+ {
+ \tl_put_right:Nn #1
+ { \chemformula_skip_nobreak:N \l__chemformula_stoich_space_skip }
+ \tl_clear:N \l__chemformula_stoich_tl
+ }
+ }
+\cs_generate_variant:Nn \__chemformula_input_compound:Nn { NV }
+
+% TODO: this is redundant at the moment
+\bool_new:N \g__chemformula_compound_group_open_bool
+\cs_new_protected:Npn \chemformula_group_begin:
+ {
+ \bool_if:NF \g__chemformula_compound_group_open_bool
+ {
+ % \group_begin:
+ \bool_gset_true:N \g__chemformula_compound_group_open_bool
+ }
+ }
+\cs_new_protected:Npn \chemformula_group_end:
+ {
+ \bool_if:NT \g__chemformula_compound_group_open_bool
+ {
+ % \group_end:
+ \bool_gset_false:N \g__chemformula_compound_group_open_bool
+ }
+ }
+
+\cs_new_protected:Npn \chemformula_font_inner:
+ {
+ \bool_if:NT \l__chemformula_fss_bool
+ {
+ \bool_if:NT \l__chemformula_fss_family_bool
+ { \fontfamily { \l__chemformula_font_family_tl } }
+ \bool_if:NT \l__chemformula_fss_series_bool
+ { \fontseries { \l__chemformula_font_series_tl } }
+ \bool_if:NT \l__chemformula_fss_shape_bool
+ { \fontshape { \l__chemformula_font_shape_tl } }
+ \selectfont
+ }
+ \bool_if:NT \l__chemformula_fontspec_bool
+ { \chemformula_font: }
+ \tl_use:N \l__chemformula_format_tl
+ \tl_if_eq:onTF { \f@series } {bx}
+ { \cs_set_eq:NN \chemformula_bm:n \bm }
+ { \cs_set:Nn \chemformula_bm:n {##1} }
+ }
+
+\cs_new_protected:Npn \chemformula_font: {}
+\cs_new_protected:Npn \__chemformula_fontspec:n #1
+ {
+ \tl_if_in:nnTF {#1} { [ }
+ { \__chemformula_fontspec_aux:w #1 \q_stop }
+ { \__chemformula_fontspec_aux:w [] #1 \q_stop }
+ }
+
+\cs_new_protected:Npn \__chemformula_fontspec_aux:w [#1]#2 \q_stop
+ { \newfontfamily \chemformula_font: [ #1 ] {#2} }
+
+\cs_new_protected:Npn \__chemformula_save_catcodes:
+ {
+ \cs_gset_protected:Npx \__chemformula_restore:
+ {
+ \char_set_catcode:nn { 95 } { \char_value_catcode:n { 95 } }% _
+ \char_set_catcode:nn { 58 } { \char_value_catcode:n { 58 } }% :
+ \char_set_catcode:nn { 94 } { \char_value_catcode:n { 94 } }% ^
+ \char_set_catcode:nn { 123 } { \char_value_catcode:n { 123 } }% {
+ \char_set_catcode:nn { 125 } { \char_value_catcode:n { 125 } }% }
+ \char_set_catcode:nn { 35 } { \char_value_catcode:n { 35 } }% #
+ \char_set_catcode:nn { 33 } { \char_value_catcode:n { 33 } }% !
+ \char_set_catcode:nn { 34 } { \char_value_catcode:n { 34 } }% "
+ \char_set_catcode:nn { 60 } { \char_value_catcode:n { 60 } }% <
+ \char_set_catcode:nn { 62 } { \char_value_catcode:n { 62 } }% >
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_sanitize:Nn #1#2
+ {
+ \tl_set_rescan:Nnn #1
+ {
+ % expl3 catcodes:
+ \char_set_catcode_letter:N \_
+ \char_set_catcode_letter:N \:
+ % I've forgotten why I put this here:
+ \char_set_catcode_math_superscript:N \^
+ % disable some of the specials (needed for sub- and superscripts):
+ \char_set_catcode_letter:N \{
+ \char_set_catcode_letter:N \}
+ % this one seems not necessary any more:
+ % \char_set_catcode_letter:N \\
+ \char_set_catcode_letter:N \#
+ % make the naming work with babel languages like French that make
+ % ! active:
+ \char_set_catcode_other:N \!
+ % make the naming work with babel languages like Spanish that make
+ % < and > active:
+ \char_set_catcode_other:N \>
+ \char_set_catcode_other:N \<
+ % ensure " is other:
+ \char_set_catcode_other:N \"
+ }
+ {#2}
+ }
+\cs_generate_variant:Nn \__chemformula_sanitize:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_prepare_output:N #1
+ {
+ \tl_set_rescan:NnV #1
+ {
+ \__chemformula_restore:
+ \ExplSyntaxOn
+ \makeatletter
+ }
+ #1
+ }
+
+\cs_new_protected:Npn \__chemformula_reset:Nn #1#2
+ { \tl_set_rescan:Nnn #1 { \__chemformula_restore: } {#2} }
+\cs_generate_variant:Nn \__chemformula_reset:Nn { NV }
+
+\prg_new_protected_conditional:Npnn \__chemformula_if_only_parens:n #1 {T,F,TF}
+ {
+ \bool_set_true:N \l__chemformula_tmpa_bool
+ \tl_map_inline:nn {#1}
+ {
+ \str_case:nnF {##1}
+ {
+ {[} { }
+ {]} { }
+ {(} { }
+ {)} { }
+ }
+ { \bool_set_false:N \l__chemformula_tmpa_bool }
+ }
+ \bool_if:NTF \l__chemformula_tmpa_bool
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+% if the compound starts with a number or a sub- or superscript then it is an
+% isotope:
+\cs_new_protected:Npn \__chemformula_check_for_isotope:N #1
+ {
+ \tl_if_eq:xnT { \tl_head:V #1 } {^}
+ {
+ \tl_put_left:Nn #1
+ { \bool_set_true:N \l__chemformula_is_isotope_bool }
+ }
+ \tl_if_eq:xnT { \tl_head:V #1 } {_}
+ {
+ \tl_put_left:Nn #1
+ { \bool_set_true:N \l__chemformula_is_isotope_bool }
+ }
+ \prop_if_in:NxT \l__chemformula_numbers_prop
+ { \tl_head:V #1 }
+ {
+ \tl_put_left:Nn #1
+ { \bool_set_true:N \l__chemformula_is_isotope_bool }
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_prepare_sub_and_superscripts:N #1
+ {
+ \tl_if_in:VnT #1 {^}
+ { \tl_replace_all:Nnn #1 {^} { \chemformula_superscript:n } }
+ \tl_if_in:VnT #1 {_}
+ { \tl_replace_all:Nnn #1 {_} { \chemformula_subscript:n } }
+ }
+
+% #1: tl that holds compound
+% #2: code for each token
+\cs_new_protected:Npn \__chemformula_compound_map_inline:Nn #1#2
+ {
+ % ##1: token
+ % ##2: plus case
+ % ##3: minus case
+ % ##4: else case
+ \cs_set_protected:Npn \__chemformula_if_last_token_charge:nnnF ##1##2##3##4
+ {
+ \int_compare:nTF
+ { \l__chemformula_count_tokens_int = \tl_count:N #1 }
+ {
+ \tl_if_eq:nnTF {##1} {+}
+ {##2}
+ {
+ \tl_if_eq:nnTF {##1} {-}
+ {##3}
+ {##4}
+ }
+ }
+ {##4}
+ }
+ \int_zero:N \l__chemformula_count_tokens_int
+ \tl_map_inline:Nn #1
+ {
+ \int_incr:N \l__chemformula_count_tokens_int
+ % do we end with a charge?
+ #2
+ }
+ }
+
+% this is the chemical formula:
+% #1: tl var to safe processed formula in
+% #2: formula
+\cs_new_protected:Npn \__chemformula_input_compound_no_check:Nn #1#2
+ {
+ \__chemformula_if_only_parens:nTF {#2}
+ { \tl_put_right:Nn #1 {#2} }
+ {
+ % start with formatting:
+ \tl_put_right:Nn #1
+ {
+ \group_begin:
+ \l__chemformula_atom_format_tl
+ }
+ \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {#2}
+ % let's see if the compound starts with a sub- or superscript - if yes
+ % this is an isotope:
+ \__chemformula_check_for_isotope:N \l__chemformula_tmpa_tl
+ % preparations for sub- and superscripting:
+ \__chemformula_prepare_sub_and_superscripts:N \l__chemformula_tmpa_tl
+ \__chemformula_compound_map_inline:Nn \l__chemformula_tmpa_tl
+ {
+ % do we end with a charge?
+ \__chemformula_if_last_token_charge:nnnF {##1}
+ {
+ \tl_put_right:Nn #1
+ { \chemformula_superscript:n { \chemformula_plus: } }
+ }
+ {
+ \tl_put_right:Nn #1
+ { \chemformula_superscript:n { \chemformula_minus: } }
+ }
+ {
+ \prop_get:NnNTF \l__chemformula_compound_prop
+ {##1}
+ \l__chemformula_tmpb_tl
+ { \tl_put_right:NV #1 \l__chemformula_tmpb_tl }
+ { \tl_put_right:Nn #1 {##1} }
+ }
+ }
+ % if Kroeger-Vink notation is active:
+ \bool_if:NT \l__chemformula_kroegervink_bool
+ {
+ \tl_replace_all:Nnn #1
+ { \chemformula_prime: }
+ { \chemformula_superscript:n { \chemformula_prime: } }
+ }
+ % finish formatting:
+ \tl_put_right:Nn #1 { \group_end: }
+ }
+ \tl_clear:N \l__chemformula_tmpa_tl
+ }
+\cs_generate_variant:Nn \__chemformula_input_compound_no_check:Nn { NV }
+
+% --------------------------------------------------------------------------
+% clean up chemmacros commands:
+\cs_new_protected:Npn \__chemformula_clean_chemmacros:n #1
+ {
+ \cs_set:Nn \chemmacros_text:n
+ { \mode_if_math:TF { \text {##1} } {##1} }
+ \cs_set:Npn \chemmacros_xspace: {}
+ }
+\cs_generate_variant:Nn \__chemformula_clean_chemmacros:n { V }
+
+% --------------------------------------------------------------------------
+% input "and" sign
+\prop_new:N \l__chemformula_addition_symbol_prop
+\skip_new:N \l__chemformula_additions_symbol_space_skip
+\tl_new:N \l__chemformula_additions_symbol_penalty_tl
+
+\skip_set:Nn \l__chemformula_additions_symbol_space_skip
+ {.3em plus .1em minus .1em}
+\tl_set:Nn \l__chemformula_additions_symbol_penalty_tl {700}
+
+% #1: name
+% #2: input symbol
+% #3: output symbol
+\cs_new_protected:Npn \chemformula_new_addition_symbol:nnn #1#2#3
+ {
+ \prop_put:Nnn \l__chemformula_addition_symbol_prop {#1} {#2}
+ \skip_zero_new:c {l__chemformula_#1_space_skip}
+ \skip_set:cV {l__chemformula_#1_space_skip}
+ \l__chemformula_additions_symbol_space_skip
+ \tl_clear_new:c {l__chemformula_#1_penalty_tl}
+ \tl_set:cV {l__chemformula_#1_penalty_tl}
+ \l__chemformula_additions_symbol_penalty_tl
+ \tl_clear_new:c {l__chemformula_#1_output_tl}
+ \tl_set:cn {l__chemformula_#1_output_tl} {#3}
+ \keys_define:nn {chemformula}
+ {
+ #1-space .skip_set:c = {l__chemformula_#1_space_skip} ,
+ #1-penalty .tl_set:c = {l__chemformula_#1_penalty_tl} ,
+ #1-output-symbol .tl_set:c = {l__chemformula_#1_output_tl}
+ }
+ }
+
+% #1: name
+\cs_new_protected:Npn \chemformula_get_addition_symbol:n #1
+ {
+ \chemformula_skip_nobreak:c {l__chemformula_#1_space_skip}
+ \tl_use:c {l__chemformula_#1_output_tl}
+ \chemformula_skip_nobreak_penalty:cn
+ {l__chemformula_#1_space_skip}
+ { \use:c {l__chemformula_#1_penalty_tl} }
+ }
+
+% #1: name
+\cs_new_protected:Npn \__chemformula_input_addition:n #1
+ {
+ \prop_map_inline:Nn \l__chemformula_addition_symbol_prop
+ {
+ \str_if_eq:nnT {#1} {##2}
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \chemformula_get_addition_symbol:n {##1} }
+ \prop_map_break:
+ }
+ }
+ }
+
+% #1: input string
+\cs_new_protected:Npn \__chemformula_detect_addition_symbols:n #1
+ {
+ \bool_set_false:N \l__chemformula_is_addition_symbol_bool
+ \chemformula_is_addition_symbol_input:nT {#1}
+ { \bool_set_true:N \l__chemformula_is_addition_symbol_bool }
+ }
+
+\prg_new_protected_conditional:Npnn \chemformula_is_addition_symbol_input:n #1 {T,F,TF}
+ {
+ \bool_set_false:N \l__chemformula_tmpa_bool
+ \prop_map_inline:Nn \l__chemformula_addition_symbol_prop
+ {
+ \str_if_eq:nnT {#1} {##2}
+ {
+ \bool_set_true:N \l__chemformula_tmpa_bool
+ \prop_map_break:
+ }
+ }
+ \bool_if:NTF \l__chemformula_tmpa_bool
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\prg_new_conditional:Npnn \chemformula_is_addition_symbol_name:n #1 {T,F,TF}
+ {
+ \prop_if_in:NnTF \l__chemformula_addition_symbol_prop {#1}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\NewDocumentCommand \NewChemAdditionSymbol {mmm}
+ {
+ \chemformula_is_addition_symbol_name:nT {#1}
+ { \msg_error:nnnn {chemformula} {new-addition-symbol} {#1} {#2} }
+ \chemformula_is_addition_symbol_input:nT {#2}
+ { \msg_error:nnnn {chemformula} {new-addition-symbol} {#1} {#2} }
+ \chemformula_new_addition_symbol:nnn {#1} {#2} {#3}
+ }
+
+\NewDocumentCommand \ProvideChemAdditionSymbol {mmm}
+ {
+ \chemformula_is_addition_symbol_name:nF {#1}
+ {
+ \chemformula_is_addition_symbol_input:nF {#2}
+ { \chemformula_new_addition_symbol:nnn {#1} {#2} {#3} }
+ }
+ }
+
+\NewDocumentCommand \RenewChemAdditionSymbol {mmm}
+ {
+ \chemformula_is_addition_symbol_name:nF {#1}
+ { \msg_error:nnnn {chemformula} {renew-addition-symbol} {#1} {#2} }
+ \chemformula_is_addition_symbol_input:nF {#2}
+ { \msg_error:nnnn {chemformula} {renew-addition-symbol} {#1} {#2} }
+ \chemformula_new_addition_symbol:nnn {#1} {#2} {#3}
+ }
+
+\NewDocumentCommand \DeclareChemAdditionSymbol {mmm}
+ { \chemformula_new_addition_symbol:nnn {#1} {#2} {#3} }
+
+% default addition symbols:
+\NewChemAdditionSymbol {plus} {+} {+}
+\NewChemAdditionSymbol {minus} {-} {$-$}
+
+% --------------------------------------------------------------------------
+% input escaping gas and precipitate
+\prop_new:N \l__chemformula_symbols_prop
+
+\cs_new_protected:Npn \__chemformula_input_symbol:n #1
+ {
+ \prop_map_inline:Nn \l__chemformula_symbols_prop
+ {
+ \str_if_eq:nnT {#1} {##1}
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl {##2}
+ \prop_map_break:
+ }
+ }
+ \bool_set_false:N \l__chemformula_is_symbol_bool
+ }
+
+\cs_new_protected:Npn \chemformula_new_symbol:nn #1#2
+ { \prop_put:Nnn \l__chemformula_symbols_prop {#1} {#2} }
+
+\cs_new_protected:Npn \__chemformula_detect_symbols:n #1
+ {
+ \bool_set_false:N \l__chemformula_is_symbol_bool
+ \chemformula_is_symbol:nT {#1}
+ { \bool_set_true:N \l__chemformula_is_symbol_bool }
+ }
+
+\prg_new_conditional:Npnn \chemformula_is_symbol:n #1 {T,F,TF}
+ {
+ \prop_if_in:NnTF \l__chemformula_symbols_prop {#1}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\NewDocumentCommand \NewChemSymbol {mm}
+ {
+ \chemformula_is_symbol:nTF {#1}
+ { \msg_error:nnn {chemformula} {new-symbol} {#1} }
+ { \chemformula_new_symbol:nn {#1} {#2} }
+ }
+
+\NewDocumentCommand \ProvideChemSymbol {mm}
+ {
+ \chemformula_is_symbol:nF {#1}
+ { \chemformula_new_symbol:nn {#1} {#2} }
+ }
+
+\NewDocumentCommand \RenewChemSymbol {mm}
+ {
+ \chemformula_is_symbol:nTF {#1}
+ { \chemformula_new_symbol:nn {#1} {#2} }
+ { \msg_error:nnn {chemformula} {renew-symbol} {#1} }
+ }
+
+\NewDocumentCommand \DeclareChemSymbol {mm}
+ { \chemformula_new_symbol:nn {#1} {#2} }
+
+\NewChemSymbol {v} {$\downarrow$}
+\NewChemSymbol {^} {$\uparrow$}
+
+% --------------------------------------------------------------------------
+% input arrow
+\cs_new_protected:Npn \__chemformula_input_arrow:n #1
+ {
+ \bool_if:nT
+ {
+ \l__chemformula_is_arrow_bool &&
+ !\l__chemformula_first_last_text_bool &&
+ !\l__chemformula_first_last_math_bool
+ }
+ {
+ \__chemformula_generate_arrows:Nn \l__chemformula_tmpa_tl {#1}
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
+ }
+ \bool_set_false:N \l__chemformula_is_arrow_bool
+ }
+\cs_generate_variant:Nn \__chemformula_input_arrow:n { o,V }
+
+% --------------------------------------------------------------------------
+% input compound name
+\cs_new_protected:Npn \__chemformula_input_name:n #1
+ {
+ \bool_if:nT
+ {
+ \l__chemformula_is_name_bool &&
+ !\l__chemformula_first_last_text_bool &&
+ !\l__chemformula_first_last_math_bool
+ }
+ {
+ \__chemformula_generate_name:Nn \l__chemformula_tmpa_tl {#1}
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
+ }
+ \bool_set_false:N \l__chemformula_is_name_bool
+ }
+
+% --------------------------------------------------------------------------
+% input escaped text
+% #1: <bool> #2: <tl> #3: <first> #4: <last>
+\cs_new_protected:Npn \__chemformula_bool_set_if_first_last:Nnnn #1#2#3#4
+ {
+ \int_zero:N \l__chemformula_tmpa_int
+ \int_zero:N \l__chemformula_tmpb_int
+ \int_set:Nn \l__chemformula_tmpa_int { \tl_count:n {#2} }
+ \tl_map_inline:nn {#2}
+ {
+ \int_incr:N \l__chemformula_tmpb_int
+ \int_compare:nT { \l__chemformula_tmpb_int = 1 }
+ {
+ \tl_if_eq:nnT {##1} {#3}
+ { \bool_set_true:N #1 }
+ }
+ \int_compare:nT { \l__chemformula_tmpb_int = \l__chemformula_tmpa_int }
+ {
+ \tl_if_eq:nnF {##1} {#4}
+ { \bool_set_false:N #1 }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_input_escape_text:n #1
+ {
+ \__chemformula_first_last_text:n {#1}
+ \bool_if:NT \l__chemformula_first_last_double_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_text_bool
+ \__chemformula_read_escape_double:w #1 \q_nil
+ }
+ \bool_if:NT \l__chemformula_first_last_single_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_text_bool
+ \__chemformula_read_escape_single:w #1 \q_nil
+ }
+ }
+\cs_generate_variant:Nn \__chemformula_input_escape_text:n { V }
+
+\cs_new_protected:Npn \__chemformula_read_escape_text:n #1
+ {
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ {
+ \char_set_catcode_letter:N \_
+ \char_set_catcode_other:N \:
+
+ }
+ {#1}
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { \_ } { chemformulaplaceholder }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { _ } { \sb }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { chemformulaplaceholder } { \_ }
+ % those cause trouble with chemmacros' \ox:
+ % \tl_put_left:Nn \l__chemformula_tmpa_tl
+ % { \chemformula_group_begin: }
+ % \tl_put_right:Nn \l__chemformula_tmpa_tl
+ % { \chemformula_group_end: }
+ % TODO: waum ist das auskommentiert
+ % \__chemformula_reset:NV \l__chemformula_tmpa_tl \l__chemformula_tmpa_tl
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
+ }
+
+\cs_new_protected:Npn \__chemformula_read_escape_double:w "#1" \q_nil
+ { \__chemformula_read_escape_text:n {#1} }
+
+\cs_new_protected:Npn \__chemformula_read_escape_single:w '#1' \q_nil
+ { \__chemformula_read_escape_text:n {#1} }
+
+\cs_new_protected:Npn \__chemformula_first_last_text:n #1
+ {
+ \bool_set_false:N \l__chemformula_first_last_double_bool
+ \bool_set_false:N \l__chemformula_first_last_single_bool
+ \bool_set_false:N \l__chemformula_first_last_text_bool
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_double_bool
+ {#1}
+ { " } { " }
+ \bool_if:NF \l__chemformula_first_last_double_bool
+ {
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_single_bool
+ {#1}
+ { ' } { ' }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% input escaped math
+\cs_new_protected:Npn \__chemformula_input_escape_math:n #1
+ {
+ \__chemformula_first_last_math:n {#1}
+ \bool_if:NT \l__chemformula_first_last_dollar_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_math_bool
+ \__chemformula_read_escape_dollar:w #1 \q_nil
+ }
+ \bool_if:NT \l__chemformula_first_last_mathbraces_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_math_bool
+ \__chemformula_read_escape_mathbraces:w #1 \q_nil
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_read_escape_math:n #1
+ {
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ {
+ \char_set_catcode_letter:N \_
+ \char_set_catcode_letter:N \:
+ }
+ { \c_math_toggle_token #1 \c_math_toggle_token }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { \_ } { chemformulaplaceholder }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { _ } { \sb }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { chemformulaplaceholder } { \_ }
+ % \__chemformula_reset:NV \l__chemformula_tmpa_tl \l__chemformula_tmpa_tl
+ \tl_put_left:Nn \l__chemformula_tmpa_tl
+ { \chemformula_group_begin: }
+ \tl_put_right:Nn \l__chemformula_tmpa_tl
+ { \chemformula_group_end: }
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \chemformula_skip_nobreak:N \l__chemformula_math_space_skip }
+ }
+
+\cs_new_protected:Npn \__chemformula_read_escape_dollar:w $#1$ \q_nil
+ { \__chemformula_read_escape_math:n {#1} }
+
+\cs_new_protected:Npn \__chemformula_read_escape_mathbraces:w \(#1\) \q_nil
+ { \__chemformula_read_escape_math:n {#1} }
+
+\cs_new_protected:Npn \__chemformula_first_last_math:n #1
+ {
+ \bool_set_false:N \l__chemformula_first_last_math_bool
+ \bool_set_false:N \l__chemformula_first_last_dollar_bool
+ \bool_set_false:N \l__chemformula_first_last_mathbraces_bool
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_dollar_bool
+ {#1}
+ { $ } { $ }
+ \bool_if:NF \l__chemformula_first_last_dollar_bool
+ {
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_mathbraces_bool
+ {#1}
+ { \( } { \) }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% customization of output other than arrows
+\keys_define:nn {chemformula}
+ {
+ circled .choice: ,
+ circled / none .code:n =
+ { \bool_set_false:N \l_chemformula_formal_charges_bool } ,
+ circled / formal .code:n =
+ { \bool_set_false:N \l_chemformula_formal_charges_bool } ,
+ circled / all .code:n =
+ { \bool_set_true:N \l_chemformula_formal_charges_bool } ,
+ circled .default:n = all ,
+ circletype .choice: ,
+ circletype / math .code:n =
+ { \bool_set_false:N \l_chemformula_formal_chem_bool } ,
+ circletype / chem .code:n =
+ { \bool_set_true:N \l_chemformula_formal_chem_bool } ,
+ circletype .default:n = chem ,
+ charge-hshift .code:n =
+ \tl_if_eq:nnTF {#1} { full }
+ { \bool_set_true:N \l__chemformula_charge_full_shift_bool }
+ {
+ \bool_set_false:N \l__chemformula_charge_full_shift_bool
+ \dim_set:Nn \l__chemformula_charge_shift_dim {#1}
+ } ,
+ charge-hshift .default:n = .25em ,
+ charge-vshift .tl_set:N =
+ \l__chemformula_superscript_shift_additional_tl ,
+ charge-style .choice: ,
+ charge-style / text .code:n =
+ \bool_set_false:N \l__chemformula_charge_style_math_bool ,
+ charge-style / math .code:n =
+ \bool_set_true:N \l__chemformula_charge_style_math_bool ,
+ subscript-vshift .tl_set:N =
+ \l__chemformula_subscript_shift_additional_tl ,
+ subscript-vshift .default:n = 0pt ,
+ subscript-style .choice: ,
+ subscript-style / text .code:n =
+ \bool_set_false:N \l__chemformula_number_style_math_bool ,
+ subscript-style / math .code:n =
+ \bool_set_true:N \l__chemformula_number_style_math_bool ,
+ decimal-marker .tl_set:N = \l__chemformula_decimal_output_tl ,
+ frac-style .choice: ,
+ frac-style / math .code:n =
+ \bool_set_false:N \l__chemformula_xfrac_bool
+ \bool_set_false:N \l__chemformula_nicefrac_bool
+ \bool_set_true:N \l__chemformula_mathfrac_bool ,
+ frac-style / xfrac .code:n =
+ \bool_set_true:N \l__chemformula_xfrac_bool
+ \bool_set_false:N \l__chemformula_nicefrac_bool
+ \bool_set_false:N \l__chemformula_mathfrac_bool ,
+ frac-style / nicefrac .code:n =
+ \bool_set_false:N \l__chemformula_xfrac_bool
+ \bool_set_true:N \l__chemformula_nicefrac_bool
+ \bool_set_false:N \l__chemformula_mathfrac_bool ,
+ frac-math-cmd .code:n =
+ { \cs_set_eq:NN \chemformula_math_frac:nn #1 } ,
+ stoich-paren-parse .bool_set:N = \l__chemformula_stoich_parse_iupac_bool ,
+ stoich-space .skip_set:N = \l__chemformula_stoich_space_skip ,
+ stoich-print .code:n =
+ \cs_set_eq:NN \chemformula_print_stoich:n #1 ,
+ adduct-space .dim_set:N = \l__chemformula_adduct_space_dim ,
+ adduct-penalty .tl_set:N = \l__chemformula_adduct_penalty_tl ,
+ math-space .skip_set:N = \l__chemformula_math_space_skip ,
+ name-format .tl_set:N = \l__chemformula_name_format_tl ,
+ name-width .code:n =
+ {
+ \tl_if_eq:nnTF {#1} { auto }
+ { \bool_set_false:N \l__chemformula_name_width_bool }
+ {
+ \bool_set_true:N \l__chemformula_name_width_bool
+ \dim_set:Nn \l__chemformula_name_dim {#1}
+ }
+ } ,
+ bond-length .dim_set:N = \l__chemformula_bond_dim ,
+ bond-offset .dim_set:N = \l__chemformula_bond_space_dim ,
+ bond-style .code:n =
+ \tikzset { chembond/.style={Butt~Cap-Butt~Cap,#1} } ,
+ bond-penalty .tl_set:N = \l__chemformula_bond_penalty_tl ,
+ font-family .code:n =
+ \bool_set_true:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \bool_set_true:N \l__chemformula_fss_family_bool
+ \tl_set:Nn \l__chemformula_font_family_tl {#1} ,
+ font-series .code:n =
+ \bool_set_true:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \bool_set_true:N \l__chemformula_fss_series_bool
+ \tl_set:Nn \l__chemformula_font_series_tl {#1} ,
+ font-shape .code:n =
+ \bool_set_true:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \bool_set_true:N \l__chemformula_fss_shape_bool
+ \tl_set:Nn \l__chemformula_font_shape_tl {#1} ,
+ font-spec .code:n =
+ \bool_set_false:N \l__chemformula_fss_bool
+ \bool_set_true:N \l__chemformula_fontspec_bool
+ \__chemformula_fontspec:n {#1} ,
+ format .code:n =
+ \bool_set_false:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \tl_set:Nn \l__chemformula_format_tl {#1} ,
+ atom-format .tl_set:N = \l__chemformula_atom_format_tl
+ }
+
+% --------------------------------------------------------------------------
+% \chlewis[opions]{el spec}{atom}
+
+\keys_define:nn {chemformula}
+ {
+ lewis-default .tl_set:N = \l__chemformula_elspec_default_type_tl ,
+ lewis-distance .dim_set:N = \l__chemformula_elspec_pair_distance_dim ,
+ lewis-line-length .dim_set:N = \l__chemformula_elspec_pair_line_length_dim ,
+ lewis-line-width .dim_set:N = \l__chemformula_elspec_pair_width_dim ,
+ lewis-offset .tl_set:N = \l__chemformula_elspec_radius_tl
+ }
+
+% #1: options
+% #2- el spec
+% #3: atom
+\cs_new_protected:Npn \chemformula_lewis:nnn #1#2#3
+ {
+ \group_begin:
+ \keys_set:nn {chemformula} {#1}
+ \int_gincr:N \g__chemformula_lewis_int
+ \chemformula_get_lewis_sequence:Nn \l__chemformula_tmpa_seq {#2}
+ \chemformula_tikz:nn { baseline }
+ {
+ \chemformula_node:nxn { anchor=base , inner~sep=0pt }
+ { chlewis-\int_use:N \g__chemformula_lewis_int }
+ {
+ \bool_if:NTF \l_chemformula_inside_ch_bool
+ {#3}
+ { \chemformula_chcpd:nn {} {#3} }
+ }
+ \seq_map_inline:Nn \l__chemformula_tmpa_seq
+ { \chemformula_lewis_get_angle_and_spec:n {##1} }
+ }
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemformula_get_lewis_sequence:Nn #1#2
+ {
+ \tl_set:Nn \l__chemformula_tmpa_tl {#2}
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { : } { \scan_stop: : , }
+ \tl_replace_all:NVn \l__chemformula_tmpa_tl \c__chemformula_colon_tl
+ { \scan_stop: : , }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { . } { \scan_stop: . , }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { | } { \scan_stop: | , }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { o } { \scan_stop: o , }
+ \seq_set_split:NnV #1 { , } \l__chemformula_tmpa_tl
+ }
+
+\cs_new_protected:Npn \chemformula_lewis_get_angle_and_spec:n #1
+ { \__chemformula_lewis_get_angle_and_spec:w #1 \scan_stop: \scan_stop: \q_stop }
+
+\cs_new_protected:Npn
+ \__chemformula_lewis_get_angle_and_spec:w #1 \scan_stop: #2 \scan_stop: #3 \q_stop
+ {
+ \tl_if_blank:nF {#1}
+ {
+ \tl_set:Nn \l__chemformula_elspec_angle_tl {#1}
+ \tl_if_blank:nTF {#2}
+ {
+ \tl_set_eq:NN
+ \l__chemformula_elspec_type_tl
+ \l__chemformula_elspec_default_type_tl
+ }
+ { \tl_set:Nn \l__chemformula_elspec_type_tl {#2} }
+ \__chemformula_lewis_set_elspec_type:V \l__chemformula_elspec_type_tl
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_set_elspec_type:n #1
+ {
+ \prop_get:NnNT \l__chemformula_lewis_elspec_types_prop {#1}
+ \l__chemformula_tmpa_tl
+ { \tl_use:N \l__chemformula_tmpa_tl }
+ }
+\cs_generate_variant:Nn \__chemformula_lewis_set_elspec_type:n { V }
+
+% available types:
+\cs_new_protected:Npn \chemformula_declare_lewis_elspec_type:nn #1#2
+ { \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop {#1} {#2} }
+
+\chemformula_declare_lewis_elspec_type:nn
+ { | }
+ { \__chemformula_lewis_elspec_pair_line: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ { : }
+ { \__chemformula_lewis_elspec_pair_dots: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ { . }
+ { \__chemformula_lewis_elspec_single: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ { o }
+ { \__chemformula_lewis_elspec_empty: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ {pair}
+ { \__chemformula_lewis_elspec_pair_dots: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ {pair~(dotted)}
+ { \__chemformula_lewis_elspec_pair_dots: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ {pair~(line)}
+ { \__chemformula_lewis_elspec_pair_line: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ {single}
+ { \__chemformula_lewis_elspec_single: }
+
+\chemformula_declare_lewis_elspec_type:nn
+ {empty}
+ { \__chemformula_lewis_elspec_empty: }
+
+% functions that do the actual drawing:
+\cs_new_protected:Npn \__chemformula_lewis_elspec_pair_dots:
+ {
+ \chemformula_draw:nn
+ {
+ fill,
+ inner~sep=0pt,
+ outer~sep=0pt
+ }
+ {
+ (node~cs \c__chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c__chemformula_colon_tl
+ .5\l__chemformula_elspec_pair_distance_dim
+ )
+ circle (\l__chemformula_radical_radius_dim)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl -90
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_pair_distance_dim
+ )
+ circle (\l__chemformula_radical_radius_dim)
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_pair_line:
+ {
+ \chemformula_draw:nn
+ { line~width = \l__chemformula_elspec_pair_width_dim }
+ {
+ (node~cs \c__chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c__chemformula_colon_tl
+ .5\l__chemformula_elspec_pair_line_length_dim
+ )
+ --
+ ++
+ (
+ \l__chemformula_elspec_angle_tl -90
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_pair_line_length_dim
+ )
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_single:
+ {
+ \chemformula_draw:nn
+ {
+ fill,
+ inner~sep=0pt,
+ outer~sep=0pt
+ }
+ {
+ (node~cs \c__chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ circle (\l__chemformula_radical_radius_dim)
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_empty:
+ {
+ \chemformula_draw:nn { }
+ {
+ (node~cs \c__chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c__chemformula_colon_tl
+ .5\l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp1)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl -90
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp2)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c__chemformula_colon_tl
+ .25\l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp3)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c__chemformula_colon_tl
+ \l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp4)
+ (chlewis-tmp1) -- (chlewis-tmp2) --
+ (chlewis-tmp3) -- (chlewis-tmp4) --
+ cycle
+ }
+ }
+
+\NewDocumentCommand\chlewis{O{}mm}
+ { \chemformula_lewis:nnn {#1} {#2} {#3} }
+
+% --------------------------------------------------------------------------
+
+\NewDocumentCommand \setchemformula {m}
+ { \keys_set:nn {chemformula} {#1} }
+
+\setchemformula{
+ bond-style = {} ,
+ arrow-style = {}
+}
+
+% --------------------------------------------------------------------------
+% hyperref support
+\AfterPackage* { hyperref }
+ {
+ \pdfstringdefDisableCommands
+ {
+ \cs_set:Npn \chcpd #1 {#1}
+ \cs_set:Npn \charrow #1 {#1}
+ \cs_set:Npn \chname (#1)(#2) { #2~(#1) }
+ \cs_set:Npn \ch #1 {#1}
+ \cs_set:Npn \chlewis #1#2 {#2}
+ }
+ }
+
+\tex_endinput:D
+
+% --------------------------------------------------------------------------
+VERSION HISTORY
+2012/01/28 - version 3.0 - bundled with packages `chemmacros' and `ghs'
+2012/01/30 - version 3.0a - bugfix
+ - renamed formula => chemformula
+ (following a request by Karl Berry for TeXlive)
+2012/02/03 - version 3.0b - stepped number with `chemmacros'
+2012/02/05 - version 3.0c - stepped number with `chemmacros'
+2012/02/10 - version 3.0d - several bugfixes
+ - new arrow type <>
+2012/02/19 - version 3.1 - new arrow types -/>, </- and <o>
+ - new commands \DeclareChemArrow, \RenewChemArrow and
+ \ShowChemArrow
+2012/02/26 - version 3.1a - stepped number with `chemmacros'
+2012/03/03 - version 3.1b - arrow types are stored in a sequence to automate the
+ search and replace in the right order
+ - new arrow type ==
+ - IUPAC compliance for stoichiometric factors
+ - new handling of super- and subscripts to correct
+ various flaws: clear distinction between isotope and
+ formula
+ - new option charge-vshift
+2012/03/14 - version 3.1c - improved arrow labels
+2012/03/20 - version 3.2 - new: option input via @{<options>}
+2012/05/07 - version 3.3 - \ch now bypasses \ref{}, \label{}, and \intertext{}
+2012/05/13 - version 3.3a - stepped number with `chemmacros'
+2012/05/18 - version 3.3b - stepped number with `chemmacros'
+2012/05/18 - version 3.3c - stepped number with `chemmacros'
+2012/07/24 - version 3.3d - stepped number with `chemmacros'
+ - default bond length set to 1.1667ex
+ - bug fix in the bonds
+2012/08/21 - version 3.3e - stepped number with `chemmacros'
+2012/09/11 - version 3.4 - cleaned a little, minor bug fixes
+ - switched to internal scratch variables
+ - new command \bond, more bond types
+ - new commands \DeclareChemBond, \DeclareChemBondAlias,
+ \RenewChemBond and \ShowChemBond
+ - radical point thicker, new options `radical-style'
+ and `radical-radius'
+2012/10/03 - version 3.4a - stepped number with `chemmacros'
+2013/01/04 - version 3.4b - bug fix in the sub- and superscript handling
+2013/01/28 - version 3.5 - disallow breaks at bonds
+ - allow breaks after arrows
+ - made some spaces in chemformulas stretch- and
+ shrinkable
+ - various internal code improvements
+ - changed defaults for horizontal spaces that have in
+ set in ex into corresponding values in em.
+ - improvements to the placement of sub- and superscripts
+2013/02/19 - version 3.5a - stepped number with `chemmacros'
+2013/02/26 - version 3.6 - support for use with the `breqn' package
+ - math escaping also via \(\)
+ - internal: clearer escaping macros
+ - new options: `radical-vshift', `radical-hshift'
+ and `radical-space'
+ - bug fix: `radical-...' options are now correctly set
+ - stoichiometric factors: add leading 0 if missing
+ - new option: `stoich-paren-parse'
+ - internal changes: be way more rigid about protected
+ and expandable macros
+ - internal changes: clearer distinction between
+ private macros and accessable module macros
+ - internal changes: clearer distinction between
+ document commands and module level commands
+ - !()() syntax now also works with babel's French
+2013/02/27 - version 3.6a - bug fix: escaped text and math stays escaped, i.e.
+ also arrow code like `<=>'
+2013/04/19 - version 3.6b - new option `arrow-min-length'
+ - bug fix: stoichiometric fractions correctly displayed
+2013/07/06 - version 4.0 - don't need `chemmacros' package any more,
+ `chemformula' can be used stand-alone;
+ this has lead to a few definitions that previously
+ were done by chemmacros; chemmacros will get them
+ now from chemformula when needed
+ - bug fix: allow braces in subscripts and superscripts
+ by disabling superfluous \chemformula_subscript:n
+ and \chemformula_superscript:n in the scripts write
+ commands
+ - remove superfluous rescanning at the begin of the
+ formula input; this is handled by the sanitize
+ command later anyway
+ - changed internal mathshifts from $ ... $ to \( ... \)
+ - removed superfluous \textstyle from math-frac
+ definition
+ - new command \charrow{}[][] that allows direct
+ access to chemformula's arrows
+ - new command \chname()() that allows direct access
+ to chemformula's naming
+ - new command \chcpd[]{} that allows typesetting a
+ simple single formula - also not nestable with \ch
+ - new command \setchemformula
+ - package option: `strict'
+ - don't allow a line break before a plus
+ (`chem-and')
+ - don't allow a line break between a stoichiometric
+ factor and a compound
+ - changed formal charges to match ``plain'' charges
+2013/07/26 - version 4.0a - added options `arrow-penalty' (0), `plus-penalty'
+ (700) and `bond-penalty' (10000) that determine if
+ there may be a break after an arrow, a bond or the
+ plus
+2013/08/24 - version 4.1 - changed `0' values in TikZ coordinates into `0pt'
+ see http://tex.stackexchange.com/q/128792/5049 and
+ http://tex.stackexchange.com/q/118467/5049 for
+ reference
+ - new option `tikz-external-disable'
+ - new option `frac-math-cmd'
+2013/10/24 - version 4.2 - \chemformula_font_inner: is only applied /once/ to
+ a formula, and at the beginning, fixes
+ https://bitbucket.org/cgnieder/chemmacros/issue/23
+ - fixed wrong setting of the TikZ bond style
+ - new option `arrow-style'
+ - new command \chlewis
+2013/11/04 - version 4.2a - bug fix in \chcpd,
+ - change sanitizing/restoring of category codes
+2014/01/24 - version 4.3 - changed behaviour of \DeclareChem to match
+ \DeclareRobustCommand, i.e., no check if command
+ is defined; added a \NewChem variant to each that
+ /does/ check; use \NewChem instead of \DeclareChem
+ for definitions
+ - new option stoich-print
+ - new command \chstoich
+2014/01/29 - version 4.4 - treat a single `-' as a minus sign
+2014/04/07 - version 4.5 - make sure that < and > have catcode 12 when read
+ as parts of arrows
+ - new arrow types `>=<', `>=<<', `>>=<' and `<==>'
+ - arrow lengths and compound offset now correctly
+ adapts to new fontsize if relative lengths (em,ex)
+ are used
+ - allow optional arguments to \\ in equation
+ environments
+ - allow optional arguments to \label in equation
+ environments
+ (credits: http://tex.stackexchange.com/a/166661/5049)
+ - support for Kröger-Vink notation
+2014/06/30 - version 4.6 - fix: a comma in a superscript is typeset according
+ to `decimal-marker' again
+ - fix charge type behaviour: option `circled' and
+ `circletype' are now obeyed if the option is
+ changed mid-document
+ - new option `chemformula/circled' similar to
+ `chemmacros/circled'
+ - new option `chemformula/circletype' similar to
+ `chemmacros/circletype'
+2014/08/04 - version 4.7 - change dependency: pgf library `arrows.meta'
+ instead of `arrows'
+ - new arrow tip definition allows redeclaration to
+ other existing tips by \pgfkeys{cf/.tip=<tip>}
+2014/08/08 - version 4.8 - fix bug introduced in last update: `butt cap' now
+ needs to be `Butt Cap' with the new `arrows.meta'
+ library
+ - split from `chemmacros' bundle as independent
+ package
+2014/10/07 - version 4.9 - new options: `minus-space', `minus-penalty',
+ `plus-output-symbol' and `minus-output-symbol'
+2015/03/16 - version 4.10 - new macros \NewChemCompoundProperty,
+ \RenewChemCompoundProperty,
+ \DeclareChemCompoundProperty,
+ \RemoveChemCompoundProperty
+2015/04/03 - version 4.10a - bug fix in \__chemformula_input_stoich:n
+2015/06/30 - version 4.11 - small changes in \chcpd
+ - remove unnecessary \mathchoice => noticable speed
+ improvement
+ - \NewChemAdditionSymbol
+ - \NewChemSymbol
+2015/08/12 - version 4.12 - remove chemmacros' `circletype' and `circled'
+ options. They really belong to chemmacros
+ - change requirement amsmath -> amstext
+ - shorten definition of double and triple bonds
+2015/08/29 - version 4.12a - \chemformula_formal_plus: ,
+ \chemformula_formal_minus:
+ \ProvideChem... equivalents to all \NewChem...
+ macros
+2015/09/08 - version 4.12b - trim spaces of \ch input -- due to a change in
+ l3kernel
+2015/01/01 - version 4.13 - clean up code
+ - check for blank input
+ - drop support for \[ and \]
+ - new option `atom-format'
+2015/10/21 - version 4.14 - fix issue
+ https://github.com/cgnieder/chemformula/issues/2
+ - new option `adduct-penalty'
+2016/01/07 - version 4.14a - \prop_get:Nn => \prop_item:Nn
+2016/05/03 - version 4.14b - local options now are correctly working again
+ - `atom-format' is only applied to formulas
+2016/05/11 - version 4.15 - arrow definitions don't have to be made in a
+ certain order any more
+ - new quasi equilibria arrows
+ - bug fix in \RenewChemArrow
+ - meaningful error if \charrow if used with an
+ unknown arrow type
+2016/06/08 - version 4.15a - change requirement amstext -> amsmath; \chname
+ uses \underset which needs amsmath
+2016/06/08 - version 4.15b - add missing variant of kernel function
+2016/08/21 - version 4.15c - corrected redundant definition of
+ \chemformula_single_bond:
+ - fix problem with TikZ externalization and
+ Kroeger-Vink notation
+2017/02/02 - version 4.15d - allow `name-format' to end with a macro that
+ takes an argument
+2017/03/23 - version 4.15e - small bug fix (issue #5)
+ - implement \shortintertext bypass
+
+% --------------------------------------------------------------------------
+% TODO
+- Addukte: Zahlen nach * und . automatisch erkennen?
+- make escaped text/math /truely/ escaped, i.e., behave as if it's been input
+ /outside/ of \ch