%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % --------------------------------------------------------------------------- % % - the CHEMMACROS bundle - % % - chemformula.sty - % % - macros and commands for chemists - % % --------------------------------------------------------------------------- % % - Clemens Niederberger - % % --------------------------------------------------------------------------- % % - https://bitbucket.org/cgnieder/chemmacros/ - % % - contact@mychemistry.eu - % % --------------------------------------------------------------------------- % % - If you have any ideas, questions, suggestions or bugs to report, please - % % - feel free to contact me. - % % --------------------------------------------------------------------------- % % - Copyright 2011-2013 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{ chemmacros } \ProvidesExplPackage {chemformula} {\chemmacros@date} {\chemmacros@version} {typeset chemical compounds and reactions} %-----------------------------------------------------------------------------% % WARNING AND ERROR MESSAGES \msg_set:nnnn { chemformula } { missing-argument } { Wrong~name~input~ \msg_line_context: . } { 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_set:nnnn { chemformula } { explicit } { It~seems~you've~loaded~`chemformula'~explicitly. } { It~seems~you've loaded~`chemformula'~explicitly.~This~should~work~but~the~ recommended~way~is~to~load~it~via~the~bundle,~i.e.~by~using~ \token_to_str:N \usepackage \{ chemmacros \}. } \msg_set:nnnn { chemformula } { declare-arrow } { The~arrow~type~ \tl_to_str:n { #1 } \c_space_tl is~already~defined. } { You've~tried~to~define~the~arrow~type~\tl_to_str:n { #1 } \c_space_tl with ~\token_to_str:N \DeclareChemArrow \c_space_tl but~it~already~exists. ~Choose~another~name. } \msg_set:nnnn { chemformula } { renew-arrow } { The~arrow~type~ \tl_to_str:n { #1 } \c_space_tl is~not~defined. } { You've~tried~to~renew~the~arrow~type~\tl_to_str:n { #1 } ~but~it~doesn't~ exist. } \msg_set:nnnn { chemformula } { declare-bond } { The~bond~type~ \tl_to_str:n { #1 } \c_space_tl is~already~defined. } { You've~tried~to~define~the~bond~type~\tl_to_str:n { #1 } \c_space_tl with ~\token_to_str:N \DeclareChemBond \c_space_tl but~it~already~exists. ~Choose~another~name. } \msg_set:nnnn { chemformula } { renew-bond } { The~bond~type~ \tl_to_str:n { #1 } \c_space_tl is~not~defined. } { You've~tried~to~renew~the~bond~type~\tl_to_str:n { #1 } ~but~it~doesn't~ exist. } % --------------------------------------------------------------------------- % % scratch 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 %-----------------------------------------------------------------------------% % gobble options \DeclareOption* { } \ProcessOptions \scan_stop: \RequirePackage { nicefrac } %-----------------------------------------------------------------------------% % 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 } %-----------------------------------------------------------------------------% % Some basic internal commands: \cs_new:Npn \chemformula_plus: { \bool_if:nTF { \l__chemmacros_circled_bool && !\l__chemmacros_circled_formal_bool } { \bool_if:NTF \l__chemmacros_circled_chem_bool { \chemmacros_fplus: } { \mode_if_math:TF { \oplus } { $ \oplus $ } } } { \bool_if:NTF \l__chemformula_charge_style_math_bool { \ensuremath { + } } { \mode_if_math:TF { \text { + } } { + } } } } \cs_new:Npn \chemformula_minus: { \bool_if:nTF { \l__chemmacros_circled_bool && !\l__chemmacros_circled_formal_bool } { \bool_if:NTF \l__chemmacros_circled_chem_bool { \chemmacros_fminus: } { \mode_if_math:TF { \ominus } { $ \ominus $ } } } { \bool_if:NTF \l__chemformula_charge_style_math_bool { \ensuremath { - } } { \mode_if_math:TF { \text { \textendash } } { \textendash } } } } \tl_new:N \l__chemformula_radical_style_tl \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 { .3ex } \dim_new:N \l__chemformula_radical_vshift_dim \dim_set:Nn \l__chemformula_radical_vshift_dim { .7ex } \dim_new:N \l__chemformula_radical_space_dim \dim_set:Nn \l__chemformula_radical_space_dim { .3ex } \cs_new:Npn \chemformula_radical: { \chemformula_tikz:xn { \l__chemformula_radical_style_tl , baseline, minimum~height=0pt, inner~sep=0pt, outer~sep=0pt } { \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 { chemmacros / 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_cdot_space_dim \textperiodcentered \skip_horizontal:N \l__chemformula_cdot_space_dim } \cs_new_eq:NN \chemformula_star_adduct: \chemformula_adduct: %-----------------------------------------------------------------------------% % ARROW DEFINITION % arrow heads: \dim_new:N \l__chemformula_arrow_head_dim % full tip for pairs \pgfarrowsdeclare { cf } { cf } { \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 } { left~cf } { \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 } { right~cf } { \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 } % a possibility to overwrite the arrow tips: \providecommand*\pgfarrowsrenewalias[4]{% \let\savedef\pgf@arrows@check@already \def\pgf@arrows@check@already##1##2##3{##3}% \pgfarrowsdeclarealias{#1}{#2}{#3}{#4}% \let\pgf@arrows@check@already\savedef} %-----------------------------------------------------------------------------% % variables \dim_new:N \l__chemformula_arrow_length_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_shortage_dim \dim_new:N \l__chemformula_arrow_offset_dim \dim_set:Nn \l__chemformula_arrow_offset_dim { .75em } \dim_new:N \l__chemformula_compound_sep_dim \dim_set:Nn \l__chemformula_compound_sep_dim { .5em } \dim_new:N \l__chemformula_arrow_yshift_dim \dim_set:Nn \l__chemformula_arrow_yshift_dim { 0pt } \tl_new:N \l__chemformula_arrow_ratio_tl \tl_set:Nn \l__chemformula_arrow_ratio_tl { .6 } % determine length in dependency of labels \cs_new_protected:Npn \chemformula_determine_arrow_length:NN #1#2 { \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 { \l__chemformula_arrow_offset_dim } \dim_add:Nn \l__chemformula_arrow_length_dim { \l__chemformula_arrow_offset_dim } \dim_set:Nn \l__chemformula_arrow_shortage_dim { \l__chemformula_arrow_length_dim * \dim_ratio:nn { \l__chemformula_arrow_ratio_tl pt } { 1pt } } \dim_set:Nn \l__chemformula_arrow_shortage_dim { \l__chemformula_arrow_length_dim - \l__chemformula_arrow_shortage_dim } \dim_set:Nn \l__chemformula_arrow_shortage_dim { \l__chemformula_arrow_shortage_dim * \dim_ratio:nn { 1pt } { 2pt } } } %-----------------------------------------------------------------------------% % define arrow types \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 } \prop_new:N \l__chemformula_arrows_code_prop \seq_new:N \l__chemformula_arrows_type_seq \tl_new:N \l__chemformula_arrow_type_tl \box_new:N \l__chemformula_arrow_arg_i_box \box_new:N \l__chemformula_arrow_arg_ii_box % read optional arguments \cs_new:Npn \l__chemformula_arrow_read_args:w { \peek_meaning:NTF [ { \l__chemformula_arrow_read_args_aux_i:w } { \l__chemformula_arrow_read_args_aux_iii: } } \cs_new_protected:Npn \l__chemformula_arrow_read_args_aux_i:w [#1] { \hbox_set:Nn \l__chemformula_arrow_arg_i_box { \tl_use:N \l__chemformula_arrow_label_style_tl #1 } \peek_meaning:NTF [ { \l__chemformula_arrow_read_args_aux_ii:w } { \l__chemformula_arrow_read_args_aux_iii: } } \cs_new_protected:Npn \l__chemformula_arrow_read_args_aux_ii:w [#1] { \hbox_set:Nn \l__chemformula_arrow_arg_ii_box { \tl_use:N \l__chemformula_arrow_label_style_tl #1 } \l__chemformula_arrow_read_args_aux_iii: } \cs_new:Npn \l__chemformula_arrow_read_args_aux_iii: { % now 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 } \l__chemformula_arrow_read_args:w } % draw the arrows \cs_new:Npn \chemformula_arrow_draw:n #1 { \chemmacros_allow_break: % 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) (0,0) ++ (\l__chemformula_compound_sep_dim,.3432em) ++ (0,\l__chemformula_arrow_yshift_dim) coordinate (cf_arrow_start) ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0) coordinate (cf_arrow_mid) ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0) coordinate (cf_arrow_end) ++ (\l__chemformula_compound_sep_dim,0) (cf_arrow_start) ++ (\l__chemformula_arrow_shortage_dim,0) coordinate (cf_arrow_mid_start) (cf_arrow_end) ++ (-\l__chemformula_arrow_shortage_dim , 0) 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 } \chemmacros_allow_break: } \cs_generate_variant:Nn \chemformula_arrow_draw:n { V } % commands to declare arrows (can also be used by users): % #1: symbol, #2: code \NewDocumentCommand \DeclareChemArrow { mm } { \prop_if_in:NnTF \l__chemformula_arrows_code_prop { #1 } { \chemmacros_msg:nnxx { chemformula } { declare-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 \RenewChemArrow { mm } { \prop_if_in:NnTF \l__chemformula_arrows_code_prop { #1 } { \prop_put:Nnn \l__chemformula_arrows_code_prop { #1 } { #2 } } { \chemmacros_msg:nnxx { 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: \DeclareChemArrow { <-> } { \draw[cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; } \DeclareChemArrow { -> } { \draw[-cf] (cf_arrow_start) -- (cf_arrow_end) ; } \DeclareChemArrow { <- } { \draw[cf-] (cf_arrow_start) -- (cf_arrow_end) ; } \DeclareChemArrow { <> } { \draw[-cf] ([yshift=.2ex]cf_arrow_start) -- ([yshift=.2ex]cf_arrow_end) ; \draw[cf-,] ([yshift=-.2ex]cf_arrow_start) -- ([yshift=-.2ex]cf_arrow_end) ; } % isolobal arrow: \DeclareChemArrow { } { \draw[cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; \draw (cf_arrow_mid) .. controls ++(-.9ex,-1.5ex) and ++(.9ex,-1.5ex) .. (cf_arrow_mid) ; } \DeclareChemArrow { <=>> } { \draw[-left~cf] ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ; \draw[left~cf-] ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ; } \DeclareChemArrow {<<=>} { \draw[-left~cf] ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ; \draw[left~cf-] ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ; } \DeclareChemArrow { <=> } { \draw[-left~cf] ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ; \draw[left~cf-] ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ; } \DeclareChemArrow { -/> } { \draw[-cf] (cf_arrow_start) -- (cf_arrow_end) ; \draw (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ; \draw (cf_arrow_mid) ++ (-.2ex,.4ex) -- ++(-.4ex,-.8ex) ; } \DeclareChemArrow { ] (chemformula-bond-start) -- (chemformula-bond-end) ; } \DeclareChemBondAlias{co>}{coordright} \DeclareChemBond{coordleft} { \draw[chembond,<-butt~cap] (chemformula-bond-start) -- (chemformula-bond-end) ; } \DeclareChemBondAlias{ 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 { \tl_set_rescan:Nnn \l__chemformula_chemformula_tmpa_tl { \char_set_catcode_letter:N \{ \char_set_catcode_letter:N \} \char_set_catcode_letter:N \\ \char_set_catcode_other:N \" \char_set_catcode_math_superscript:N \^ } { #1 } \chemformula_input_escape_text:V \l__chemformula_chemformula_tmpa_tl \chemformula_input_escape_math:n { #1 } \chemformula_input_stoich:n { #1 } \chemformula_clean_chem_macros: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_plus:n { #1 } \chemformula_input_up:n { #1 } \chemformula_input_down:n { #1 } } %-----------------------------------------------------------------------------% % set options for next compound: \cs_new_protected:Npn \chemformula_input_options:n #1 { \makeatother \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_input_stoich:n #1 { \bool_set_true:N \l__chemformula_stoich_bool \tl_put_right:Nn \l__chemformula_stoich_tl { \chemformula_font_inner: } \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:Nx \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_set_rescan:Nno \l__chemformula_stoich_tl { \ExplSyntaxOn } { \l__chemformula_stoich_tl } \chemformula_parse_stoich:V \l__chemformula_stoich_tl } } { \tl_clear:N \l__chemformula_stoich_tl } } \cs_new:Npn \chemformula_bm:n #1 { #1 } \cs_new_protected:Npn \chemformula_parse_stoich:n #1 { \__chemformula_parse_stoich:w #1 \q_nil } \cs_generate_variant:Nn \chemformula_parse_stoich:n { V } \cs_new:Npn \__chemformula_parse_stoich:w \chemformula_font_inner: #1 \q_nil { \tl_put_right:Nn \l__chemformula_input_tl { \chemformula_font_inner: } \tl_if_in:nnTF { #1 } { ( } { \__chemformula_parse_stoich_iupac:n { #1 } } { \__chemformula_parse_stoich_regular:n { #1 } } } \DeclareInstance { xfrac } { chemformula-text-frac } { text } { slash-left-kern = -.15em , 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:Nx \l__chemformula_tmpb_tl { \l__chemformula_decimal_output_tl } % 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: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 { $ \frac{ \text { #1 } } { \text { #2 } } $ } } \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 $ \frac{ \text { #2 } } { \text { #3 } } $ } } %-----------------------------------------------------------------------------% % input compounds \cs_new_protected:Npn \chemformula_input_cmpd:nN #1#2 { \tl_if_blank:VTF \l__chemformula_stoich_tl { \tl_if_eq:nnT { #1 } { + } { \bool_set_true:N \l__chemformula_is_plus_bool } \tl_if_eq:nnT { #1 } { v } { \bool_set_true:N \l__chemformula_is_down_bool } \tl_if_eq:nnT { #1 } { ^ } { \bool_set_true:N \l__chemformula_is_up_bool } \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 { chemmacros / chemformula } \l__chemformula_internal_options_tl } } \bool_if:nT { !\l__chemformula_is_option_bool && !\l__chemformula_is_plus_bool && !\l__chemformula_is_down_bool && !\l__chemformula_is_up_bool && !\l__chemformula_is_arrow_bool && !\l__chemformula_is_name_bool && !\l__chemformula_first_last_text_bool && !\l__chemformula_first_last_math_bool } { \tl_put_right:Nn #2 { \chemformula_font_inner: } \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 { \skip_horizontal:N \l__chemformula_stoich_space_skip } \tl_clear:N \l__chemformula_stoich_tl } } \cs_generate_variant:Nn \chemformula_input_cmpd:nN { VN } \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_sanitize:Nn #1#2 { \tl_set_rescan:Nnn #1 { \char_set_catcode_letter:N \_ \char_set_catcode_math_superscript:N \^ \char_set_catcode_letter:N \{ \char_set_catcode_letter:N \} \char_set_catcode_letter:N \\ \char_set_catcode_letter:N \# } { #2 } } \cs_generate_variant:Nn \tl_if_in:nnT { x } \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:No #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:No #2 { \l__chemformula_tmpb_tl } } { \tl_put_right:Nn #2 { ##1 } } } } } %-----------------------------------------------------------------------------% % clean up chemmacros commands: \cs_new_protected:Npn \chemformula_clean_chem_macros:n #1 { \cs_set:Nn \chemmacros_text:n { \mode_if_math:TF { \text { \chemformula_font_inner: ##1 } } { \chemformula_font_inner: ##1 } } \cs_set:Npn \chemmacros_xspace: {} } \cs_generate_variant:Nn \chemformula_clean_chem_macros:n { V } %-----------------------------------------------------------------------------% % input "and" sign \cs_new_protected:Npn \chemformula_input_plus:n #1 { \tl_if_eq:nnT { #1 } { + } { \tl_put_right:Nn \l__chemformula_input_tl { \skip_horizontal:N \l__chemformula_plus_space_skip + \skip_horizontal:N \l__chemformula_plus_space_skip } } \bool_set_false:N \l__chemformula_is_plus_bool } %-----------------------------------------------------------------------------% % input escaping gas \tl_new:N \g__chemformula_input_up_tl \cs_new_protected:Npn \chemformula_input_up:n #1 { \group_begin: % ensure ^ has catcode 7 % (else chemmacros wouldn't work with e.g. `breqn') \chemformula_sanitize:Nn \g__chemformula_input_up_tl { #1 } \char_set_catcode_math_superscript:N \^ \__chemformula_input_up:V \g__chemformula_input_up_tl } \cs_new_protected:Npn \__chemformula_input_up:n #1 { \tl_gclear:N \g__chemformula_input_up_tl \tl_if_eq:nnT { #1 } { ^ } { \tl_gset:Nn \g__chemformula_input_up_tl { $\uparrow$ } } \group_end: \tl_put_right:NV \l__chemformula_input_tl \g__chemformula_input_up_tl \bool_set_false:N \l__chemformula_is_up_bool } \cs_generate_variant:Nn \__chemformula_input_up:n { V } %-----------------------------------------------------------------------------% % input precipitate \cs_new_protected:Npn \chemformula_input_down:n #1 { \tl_if_eq:nnT { #1 } { v } { \tl_put_right:Nn \l__chemformula_input_tl { $\downarrow$ } } \bool_set_false:N \l__chemformula_is_down_bool } %-----------------------------------------------------------------------------% % 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 } { \tl_put_right:Nn \l__chemformula_input_tl { #1 } } \bool_set_false:N \l__chemformula_is_arrow_bool } \cs_generate_variant:Nn \chemformula_input_arrow:n { o } %-----------------------------------------------------------------------------% % 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 } { \tl_put_right:Nn \l__chemformula_input_tl { #1 } } \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 } { \_ } \tl_set_rescan:Nno \l__chemformula_tmpa_tl { }% TODO da war \ExplSyntaxOff drin: brauchts das? { \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 \: } { \( #1 \) } \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 } { \_ } \tl_set_rescan:Nno \l__chemformula_tmpa_tl { }% TODO da war \ExplSyntaxOff drin: brauchts das? { \l__chemformula_tmpa_tl } \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl \tl_put_right:Nn \l__chemformula_input_tl { \skip_horizontal: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 { chemmacros / chemformula } { 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 , stoich-iupac-parse .bool_set:N = \l__chemformula_stoich_parse_iupac_bool , stoich-space .skip_set:N = \l__chemformula_stoich_space_skip , adduct-space .dim_set:N = \l__chemformula_cdot_space_dim , plus-space .skip_set:N = \l__chemformula_plus_space_skip , 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 .tl_set:N = \l__chemformula_bond_style_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 } } %-----------------------------------------------------------------------------% % hyperref support \AfterPackage* { hyperref } { \pdfstringdefDisableCommands { \cs_set:Npn \ch #1 { #1 } } } \tex_endinput:D %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% VERSION HISTORY see the chemmacros.sty file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % TODO - Addukte: Zahlen nach * und . automatisch erkennen? - allow fractions in subscripts: _{$\frac{1}{2}$} ? - optionale Argumente von \\ nach außen weiterreichen? - vertikalen Shift der Hoch- und Tiefstellungen mit \mathchoice anpassen: \( K = \frac{[\ch{Na+}]^2[\ch{SO4^2-}]}{[\ch{Na2SO4}]} \)