% -------------------------------------------------------------------------- % 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 2011-2015 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 , amstext , xfrac , nicefrac, scrlfile } \usetikzlibrary{arrows.meta} \def\chemformula@version{4.12} \def\chemformula@date{2015/08/12} \ProvidesExplPackage {chemformula} {\chemformula@date} {\chemformula@version} {typeset chemical compounds and reactions} % -------------------------------------------------------------------------- % warning and error messages: \msg_new:nnn {chemformula} {missing-argument} { Maybe~you've~forgotten~to~add~the~second~argument~to~name~syntax?~ "!()()".\\ 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} {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-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 } } \NewDocumentCommand \DeprecatedFormulaCommand { mmm } { \chemformula_define_deprecated:NNn #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 \prop_get:Nn { NV } \cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV } \cs_generate_variant:Nn \dim_set:Nn { NV } % -------------------------------------------------------------------------- % package options: % \bool_new:N \l__chemformula_strict_bool % \keys_define:nn { chemmacros / chemformula } % { % strict .bool_set:N = \l__chemformula_strict_bool , % strict .default:n = true % } % \ProcessKeysOptions{ chemmacros / chemformula } % \AtBeginDocument % { % \@ifpackageloaded{ chemmacros } % { % \bool_if:NT \l_chemmacros_strict_bool % { \bool_set_true:N \l__chemformula_strict_bool } % } % {} % } % -------------------------------------------------------------------------- % 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 \int_new:N \l__chemformula_tmpa_int \int_new:N \l__chemformula_tmpb_int \box_new:N \l__chemformula_tmpa_box \box_new:N \l__chemformula_tmpb_box \seq_new:N \l__chemformula_tmpa_seq % booleans: % this one is officially used to detect wether we're in \ch or not: \bool_new:N \l_chemformula_inside_ch_bool % those are private: \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 \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_sub_bool \bool_new:N \l__chemformula_sup_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 % 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_tmp_tl \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_name_tmp_tl \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_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_chemormula_sup_super_factor_tl \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 { $\times$ } % property lists: \prop_new:N \l__chemformula_arrows_code_prop \prop_new:N \l__chemformula_cmpd_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:Npn \chemformula_tikz:nn #1#2 { \tikz [ #1 ] {#2} } \cs_generate_variant:Nn \chemformula_tikz:nn { xn,nf } \cs_new:Npn \chemformula_draw:nn #1#2 { \draw [ #1 ] #2 ; } \cs_generate_variant:Nn \chemformula_draw:nn { xn,nx,xx,xf,Vn } \cs_new:Npn \chemformula_node:nn #1#2 { \node [ #1 ] {#2} ; } \cs_generate_variant:Nn \chemformula_node:nn { x } \cs_new:Npn \chemformula_node:nnn #1#2#3 { \node [ #1 ] ( #2 ) {#3} ; } \cs_generate_variant:Nn \chemformula_node:nnn { nx } \cs_new:Npn \chemformula_allow_break: { \tex_penalty:D \c_zero } \cs_new_protected:Npn \chemformula_leave_vmode: { \hbox_unpack:N \c_empty_box } \cs_new:Npn \chemformula_nobreak: { \tex_penalty:D \c_ten_thousand } \cs_new: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_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} % \binoppenalty=\maxdimen % \relpenalty=\maxdimen \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 } % an l3 conditional that can test 2e's conditionals that go like % \iffoo ... \else ... \fi % see http://tex.stackexchange.com/a/119806/5049 \prg_new_conditional:Npnn \chemformula_latex_if:n #1 {p,T,F,TF} { \use:c { if #1 } \prg_return_true: \else: \prg_return_false: \fi: } % -------------------------------------------------------------------------- % 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:Npn \__chemformula_fplus: { \mathpalette \__chemformula_fplus_aux: \bigcirc } \cs_new: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:Npn \__chemformula_fminus: { \mathpalette \__chemformula_fminus_aux_aux: \bigcirc } \cs_new: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_plus: { \bool_if:NTF \l_chemformula_formal_charges_bool { \bool_if:NTF \l_chemformula_formal_chem_bool { \chemformula_fplus: } { \mode_if_math:TF { \oplus } { \c_math_toggle_token \oplus \c_math_toggle_token } } } { \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_minus: { \bool_if:NTF \l_chemformula_formal_charges_bool { \bool_if:NTF \l_chemformula_formal_chem_bool { \chemformula_fminus: } { \mode_if_math:TF { \ominus } { \c_math_toggle_token \ominus \c_math_toggle_token } } } { \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) ; } } \skip_horizontal: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:Npn \chemformula_adduct: { \skip_horizontal:N \l__chemformula_adduct_space_dim \textperiodcentered \skip_horizontal:N \l__chemformula_adduct_space_dim } \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) ; } } \skip_horizontal:N \l__chemformula_kroegervink_positive_space_dim } \cs_new: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 % read arrow labels: \cs_new:Npn \chemformula_arrow_labels:nn #1#2 { \hbox_set:Nn \l__chemformula_arrow_arg_i_box { \tl_use:N \l__chemformula_arrow_label_style_tl #1 } \hbox_set:Nn \l__chemformula_arrow_arg_ii_box { \tl_use:N \l__chemformula_arrow_label_style_tl #2 } % now that we have both arguments do the actual drawing: \prop_get:NVN \l__chemformula_arrows_code_prop \l__chemformula_arrow_type_tl \l__chemformula_tmpb_tl \__chemformula_arrow_draw:V \l__chemformula_tmpb_tl } % get arrows (for the use in \ch to replace the symbol) % #1: symbol \cs_new_protected:Npn \__chemformula_arrows_get:n #1 { % first clear the arguments \box_clear:N \l__chemformula_arrow_arg_i_box \box_clear:N \l__chemformula_arrow_arg_ii_box % then get the arrow type \tl_set:Nn \l__chemformula_arrow_type_tl {#1} } % this will be \arrow inside \ch \DeclareDocumentCommand \charrow { mO{}O{} } { \group_begin: \chemformula_tikzexternaldisable: \__chemformula_arrows_get:n {#1} \chemformula_arrow_labels:nn {#2} {#3} \group_end: } % draw the arrows \cs_new:Npn \__chemformula_arrow_draw:n #1 { \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 \__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:Nn \c_zero_skip { \l__chemformula_arrow_penalty_tl } } \cs_generate_variant:Nn \__chemformula_arrow_draw:n { V } % commands to declare arrows (can also be used by users): % #1: symbol, #2: code \NewDocumentCommand \NewChemArrow { mm } { \prop_if_in:NnTF \l__chemformula_arrows_code_prop {#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 } { \prop_if_in:NnF \l__chemformula_arrows_code_prop {#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 } { \prop_if_in:NnTF \l__chemformula_arrows_code_prop {#1} { \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2} } { \msg_error:nnn {chemformula} { renew-arrow } {#1} } } \NewDocumentCommand \ShowChemArrow { m } { \prop_get:NnN \l__chemformula_arrows_code_prop {#1} \l__chemformula_tmpa_tl \tl_to_str:N \l__chemformula_tmpa_tl } % declare arrows in the right order % e.g. <-> must be declared before -> in order to search & replace it first % resonance arrow: \NewChemArrow { <-> } { \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; } \NewChemArrow { -> } { \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ; } \NewChemArrow { <- } { \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ; } \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 { } { \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) ; } \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) ; } \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,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) ; % \node at ([yshift=-.2ex]cf_arrow_mid) { $\Leftrightarrow$ } ; } \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 { \char_set_catcode_other:N \< \char_set_catcode_other:N \- \char_set_catcode_other:N \= } {#2} \seq_map_inline:Nn \l__chemformula_arrows_type_seq { \tl_replace_all:Nnn \l__chemformula_tmpa_tl {##1} { \charrow {##1} } } \tl_set_eq:NN #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 } } } % -------------------------------------------------------------------------- % compound names \cs_new:Npn \__chemformula_name_cmpd:w { \peek_meaning:NTF ( { \chname } { ! } } \NewDocumentCommand \chname { R(){}R(){} } { \chemformula_chwritebelow:nn {#1} {#2} } \cs_new:Npn \chemformula_chwritebelow:nn #1#2 { \c_math_toggle_token \underset { \bool_if:NF \l__chemformula_name_width_bool { \chemformula_dim_to_width:Nn \l__chemformula_name_dim { \l__chemformula_name_format_tl #1 } } \parbox { \dim_use:N \l__chemformula_name_dim } { \l__chemformula_name_format_tl #1 } } { \text { \strut #2 } } \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_cmpd:w } } \tl_set_eq:NN #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_put_if_new:Nnn \l__chemformula_cmpd_prop {#1} {#2} } \cs_new_protected:Npn \chemformula_renew_compound_property:nn #1#2 { \prop_if_in:NnT \l__chemformula_cmpd_prop {#1} { \prop_put:Nnn \l__chemformula_cmpd_prop {#1} {#2} } } \cs_new_protected:Npn \chemformula_declare_compound_property:nn #1#2 { \prop_put:Nnn \l__chemformula_cmpd_prop {#1} {#2} } \cs_new_protected:Npn \chemformula_remove_compound_property:n #1 { \prop_remove:Nn \l__chemformula_cmpd_prop {#1} } \NewDocumentCommand \NewChemCompoundProperty { mm } { \chemformula_new_compound_property:nn {#1} {#2} } \NewDocumentCommand \RenewChemCompoundProperty { mm } { \chemformula_renew_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:Npn \chemformula@bondlength { \l__chemformula_bond_dim } \cs_new:Npn \chemformula_single_bond: { \bool_if:NTF \l__chemformula_sup_bool { \chemformula_minus: } { \chemformula_bond:n { single } } } \cs_new:Npn \chemformula_double_bond: { \chemformula_bond:n { double } } \cs_new: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 \group_begin: \chemformula_tikzexternaldisable: \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} } } \group_end: \chemformula_skip_nobreak_penalty:Nn \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_get: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: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_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: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: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 \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{ 0pt } { \skip_horizontal: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_cmpd:VN \l__chemformula_chemformula_tmpa_tl \l__chemformula_input_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: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:Npn \chemformula_bm:n #1 {#1} \cs_new: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: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: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: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: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: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: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_cmpd:nN #1#2 { \tl_if_blank:VTF \l__chemformula_stoich_tl { % TODO \__chemformula_detect_addition_symbols:n {#1} \__chemformula_detect_symbols:n {#1} \__chemformula_detect_arrows:n {#1} \__chemformula_detect_name:n {#1} \chemformula_input_options:n {#1} \bool_if:NT \l__chemformula_is_option_bool { \tl_put_right:Nn #2 { \group_begin: \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_handle_sub_and_superscripts:nN {#1} #2 \bool_if:NT \l__chemformula_options_bool { \tl_put_right:Nn #2 { \group_end: \tl_clear:N \l__chemformula_internal_options_tl } \bool_set_false:N \l__chemformula_options_bool } } } { \tl_put_right:Nn #2 { \chemformula_skip_nobreak:N \l__chemformula_stoich_space_skip } \tl_clear:N \l__chemformula_stoich_tl } } \cs_generate_variant:Nn \chemformula_input_cmpd:nN { V } \cs_new_protected:Npn \chemformula_input_cmpd_no_check:nN #1#2 { \__chemformula_handle_sub_and_superscripts:nN {#1} #2 } \cs_generate_variant:Nn \chemformula_input_cmpd_no_check:nN { V } \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 \exp_args:No \tl_if_eq:nnTF { \f@series } { bx } { \cs_set_eq:NN \chemformula_bm:n \bm } { \cs_set:Nn \chemformula_bm:n {##1} } } \cs_new:Npn \chemformula_font: {} \cs_new: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: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 } \cs_new_protected:Npn \__chemformula_handle_sub_and_superscripts:nN #1#2 { \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {#1} % let's see if the compound starts with a sub- or superscript: \tl_if_in:xnT { \tl_head:V \l__chemformula_tmpa_tl } { ^ } { \tl_put_left:Nn \l__chemformula_tmpa_tl { \bool_set_true:N \l__chemformula_is_isotope_bool } } \tl_if_in:xnT { \tl_head:V \l__chemformula_tmpa_tl } { _ } { \tl_put_left:Nn \l__chemformula_tmpa_tl { \bool_set_true:N \l__chemformula_is_isotope_bool } } \exp_args:NNx \prop_if_in:NnT \l__chemformula_numbers_prop { \tl_head:V \l__chemformula_tmpa_tl } { \tl_put_left:Nn \l__chemformula_tmpa_tl { \bool_set_true:N \l__chemformula_is_isotope_bool } } \tl_if_in:VnT \l__chemformula_tmpa_tl { ^ } { \tl_replace_all:Nnn \l__chemformula_tmpa_tl { ^ } { \chemformula_superscript:n } } \tl_if_in:VnT \l__chemformula_tmpa_tl { _ } { \tl_replace_all:Nnn \l__chemformula_tmpa_tl { _ } { \chemformula_subscript:n } } \int_zero:N \l__chemformula_count_tokens_int \tl_map_inline:Nn \l__chemformula_tmpa_tl { \int_incr:N \l__chemformula_count_tokens_int \int_compare:nTF { \l__chemformula_count_tokens_int = \tl_count:N \l__chemformula_tmpa_tl } { \tl_if_eq:nnTF {##1} { + } { \tl_put_right:Nn #2 { \chemformula_superscript:n { \chemformula_plus: } } } { \tl_if_eq:nnTF {##1} { - } { \tl_put_right:Nn #2 { \chemformula_superscript:n { \chemformula_minus: } } } { \prop_get:NnNTF \l__chemformula_cmpd_prop {##1} \l__chemformula_tmpb_tl { \tl_put_right:NV #2 \l__chemformula_tmpb_tl } { \tl_put_right:Nn #2 {##1} } } } } { \prop_get:NnNTF \l__chemformula_cmpd_prop {##1} \l__chemformula_tmpb_tl { \tl_put_right:NV #2 \l__chemformula_tmpb_tl } { \tl_put_right:Nn #2 {##1} } } } \bool_if:NT \l__chemformula_kroegervink_bool { \tl_replace_all:Nnn #2 { \chemformula_prime: } { \chemformula_superscript:n { \chemformula_prime: } } } } % -------------------------------------------------------------------------- % 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} \cs_generate_variant:Nn \skip_set:Nn {cV} \cs_generate_variant:Nn \tl_set:Nn {cV} % #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 \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_generate_variant:Nn \str_if_eq:nnT {V} \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 \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_arrow_tmp_tl {#1} \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_arrow_tmp_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_name_tmp_tl {#1} \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_name_tmp_tl } \bool_set_false:N \l__chemformula_is_name_bool } % -------------------------------------------------------------------------- % input escaped text % #1: #2: #3: #4: \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 } { \_ } % 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:Npn \__chemformula_read_escape_double:w "#1" \q_nil { \__chemformula_read_escape_text:n {#1} } \cs_new: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_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:Npn \__chemformula_read_escape_dollar:w $#1$ \q_nil { \__chemformula_read_escape_math:n {#1} } \cs_new: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 , 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} } % -------------------------------------------------------------------------- % \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_generate_variant:Nn \tl_replace_all:Nnn { NV } \cs_new: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 } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { | } { \__chemformula_lewis_elspec_pair_line: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { : } { \__chemformula_lewis_elspec_pair_dots: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { . } { \__chemformula_lewis_elspec_single: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { o } { \__chemformula_lewis_elspec_empty: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair } { \__chemformula_lewis_elspec_pair_dots: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair~(dotted) } { \__chemformula_lewis_elspec_pair_dots: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair~(line) } { \__chemformula_lewis_elspec_pair_line: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { single } { \__chemformula_lewis_elspec_single: } \prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { empty } { \__chemformula_lewis_elspec_empty: } \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 -/>, - 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 @{} 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=} 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 % -------------------------------------------------------------------------- % 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