% -------------------------------------------------------------------------- % the MODIAGRAM package % % easy creation of molecular orbital diagrams % % -------------------------------------------------------------------------- % Clemens Niederberger % Web: https://www.bitbucket.org/cgnieder/modiagram % E-Mail: contact@mychemistry.eu % -------------------------------------------------------------------------- % If you have any ideas, questions, suggestions or bugs to report, please % feel free to contact me. % -------------------------------------------------------------------------- % Copyright 2011--2012 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. % % This work consists of the files modiagram.sty, modiagram_en.tex, % README and the derived file modiagram_en.pdf. % -------------------------------------------------------------------------- \RequirePackage{ expl3 , xparse , l3keys2e , tikz , textgreek } \usetikzlibrary{calc,arrows} \ProvidesExplPackage {modiagram} {2013/04/28} {0.2c} {easy creation of molecular orbital diagrams} % -------------------------------------------------------------------------- % check expl3 version: \@ifpackagelater { expl3 } { 2012/11/21 } { } { \PackageError { modiagram } { Support~package~expl3~too~old } { You~need~to~update~your~installation~of~the~bundles~'l3kernel'~and~ 'l3packages'.\MessageBreak Loading~modiagram~will~abort! } \tex_endinput:D } % --------------------------------------------------------------------------- % % error messages \msg_set:nnn { MOdiagram } { missing-atom } { You~need~to~specify~the~left~and~right~atom~first~before~you~can~use~ \token_to_str:N \molecule \c_space_tl \msg_line_context: . } \msg_set:nnn { MOdiagram } { missing-AO } { You~need~to~specify~both~#2~AOs~first~before~you~can~use~ #1~ \msg_line_context: . } \msg_set:nnn { MOdiagram } { electron-placement } { The~value~for~the~electron~placement~must~be~between~0~and~1~ \msg_line_context: . } % --------------------------------------------------------------------------- % % temporary variables \tl_new:N \l__MOdiagram_tmpa_tl \tl_new:N \l__MOdiagram_tmpb_tl \dim_new:N \l__MOdiagram_tmpa_dim \fp_new:N \l__MOdiagram_tmpa_fp % --------------------------------------------------------------------------- % % variants of expl3 kernel commands: \cs_generate_variant:Nn \str_case:nnn { V } \cs_generate_variant:Nn \dim_compare:nNnTF { cNc } % --------------------------------------------------------------------------- % % main environment \NewDocumentEnvironment { MOdiagram } { o g } { \cs_set_eq:NN \atom \__MOdiagram_atom: \cs_set_eq:NN \molecule \__MOdiagram_molecule: \cs_set_eq:NN \AO \__MOdiagram_arbitrary_AO: \cs_set_eq:NN \EnergyAxis \__MOdiagram_EnergyAxis: \dim_gzero:N \g__MOdiagram_min_energy_dim \dim_gzero:N \g__MOdiagram_max_energy_dim \int_gzero:N \g__MOdiagram_AO_name_int \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / diagram } { #1 } } \__MOdiagram_set_labels: \__MOdiagram_tikzpicture:n { } \char_set_catcode_letter:N \: \char_set_catcode_other:N \; } { \bool_if:NT \l__MOdiagram_names_bool { \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl } at ( \l__MOdiagram_left_atom_position_dim , \g__MOdiagram_min_energy_dim - 1cm ) { \tl_use:N \l__MOdiagram_atom_left_name_tl } ; \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl } at ( \l__MOdiagram_molecule_position_dim , \g__MOdiagram_min_energy_dim - 1cm ) { \tl_use:N \l__MOdiagram_molecule_name_tl } ; \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl } at ( \l__MOdiagram_left_atom_position_dim + \l__MOdiagram_inter_atom_distance_dim , \g__MOdiagram_min_energy_dim - 1cm ) { \tl_use:N \l__MOdiagram_atom_right_name_tl } ; } \endtikzpicture } \bool_new:N \l__MOdiagram_AO_square_bool \bool_new:N \l__MOdiagram_AO_round_bool \bool_new:N \l__MOdiagram_AO_circle_bool \bool_new:N \l__MOdiagram_AO_fancy_bool \bool_new:N \l__MOdiagram_AO_labels_bool \bool_new:N \l__MOdiagram_names_bool \tl_new:N \l__MOdiagram_names_style_tl \tl_set:Nn \l__MOdiagram_names_style_tl { anchor=base } \tl_new:N \l__MOdiagram_lines_tl \tl_set:Nn \l__MOdiagram_lines_tl { dotted } \tl_new:N \l__MOdiagram_orbital_label_fontsize_tl \tl_new:N \l__MOdiagram_orbital_label_style_tl \dim_new:N \l__MOdiagram_AO_width_dim \dim_set:Nn \l__MOdiagram_AO_width_dim { 10pt } \tl_new:N \l__MOdiagram_AO_up_electron_tl \tl_set:Nn \l__MOdiagram_AO_up_electron_tl { .4 } \tl_new:N \l__MOdiagram_AO_down_electron_tl \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { .6 } \dim_new:N \l__MOdiagram_left_atom_position_dim \dim_set:Nn \l__MOdiagram_left_atom_position_dim { 1cm } \dim_new:N \l__MOdiagram_inter_atom_distance_dim \dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { 4cm } \dim_new:N \l__MOdiagram_molecule_position_dim \dim_new:N \g__MOdiagram_min_energy_dim \dim_new:N \g__MOdiagram_max_energy_dim \dim_new:N \l__MOdiagram_energy_gain_dim \dim_new:N \l__MOdiagram_energy_loss_dim % detect lowest and highest orbital so we can draw the appropriate energy axis: \cs_new_protected:Npn \__MOdiagram_energy_range:N #1 { \dim_set:Nn \l__MOdiagram_tmpa_dim { #1 } \dim_compare:nT { \l__MOdiagram_tmpa_dim < \g__MOdiagram_min_energy_dim } { \dim_gset_eq:NN \g__MOdiagram_min_energy_dim \l__MOdiagram_tmpa_dim } \dim_compare:nT { \l__MOdiagram_tmpa_dim > \g__MOdiagram_max_energy_dim } { \dim_gset_eq:NN \g__MOdiagram_max_energy_dim \l__MOdiagram_tmpa_dim } } \cs_generate_variant:Nn \__MOdiagram_energy_range:N { n } % split energy levels for creating the MO; we need to detect wether the left % or the right AO is the lower or higher one, respectively \cs_new_protected:Npn \__MOdiagram_split_energy:NNN #1#2#3 { \dim_compare:cNcTF { l__MOdiagram_atom_left_#1_dim } < { l__MOdiagram_atom_right_#1_dim } { \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim { l__MOdiagram_atom_left_#1_dim } \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 } \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim { l__MOdiagram_atom_right_#1_dim } \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 } } { \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim { l__MOdiagram_atom_right_#1_dim } \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 } \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim { l__MOdiagram_atom_left_#1_dim } \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 } } } \cs_generate_variant:Nn \__MOdiagram_split_energy:NNN { nNN } % position the spin-up/spin-down el: \cs_new_protected:Npn \__MOdiagram_AO_place_electron:nn #1#2 { \fp_set:Nn \l__MOdiagram_tmpa_fp { #2 } \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } < { 0 } { \msg_error:nn { MOdiagram } { electron-placement } } \fp_abs:N \l__MOdiagram_tmpa_fp \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } > { 1 } { \msg_error:nn { MOdiagram } { electron-placement } } \bool_if:nTF { #1 } { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } } { \tl_set:Nn \l__MOdiagram_AO_up_electron_tl { #2 } } } \cs_generate_variant:Nn \__MOdiagram_AO_place_electron:nn { nx } \cs_new_protected:Npn \__MOdiagram_AO_place_electrons:n #1 { \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 - #1 ) } \__MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp } \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 + #1 ) } \__MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp } } % place the right atom \cs_new_protected:Npn \__MOdiagram_molecule_position:n #1 { \fp_set_from_dim:Nn \l__MOdiagram_tmpa_fp { #1 } \fp_mul:Nn \l__MOdiagram_tmpa_fp { .5 } \dim_set:Nn \l__MOdiagram_molecule_position_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp + \l__MOdiagram_left_atom_position_dim } } \cs_generate_variant:Nn \__MOdiagram_molecule_position:n { f } \__MOdiagram_molecule_position:f { \dim_use:N \l__MOdiagram_inter_atom_distance_dim } % set up keys for the environment \keys_define:nn { MOdiagram / diagram } { style .choice: , style / plain .code:n = { \bool_set_false:N \l__MOdiagram_AO_square_bool \bool_set_false:N \l__MOdiagram_AO_round_bool \bool_set_false:N \l__MOdiagram_AO_circle_bool \bool_set_false:N \l__MOdiagram_AO_fancy_bool \tl_set:Nn \l__MOdiagram_lines_tl { dotted } } , style / square .code:n = { \bool_set_true:N \l__MOdiagram_AO_square_bool \bool_set_false:N \l__MOdiagram_AO_round_bool \bool_set_false:N \l__MOdiagram_AO_circle_bool \bool_set_false:N \l__MOdiagram_AO_fancy_bool \tl_set:Nn \l__MOdiagram_lines_tl { gray } } , style / circle .code:n = { \bool_set_false:N \l__MOdiagram_AO_square_bool \bool_set_false:N \l__MOdiagram_AO_round_bool \bool_set_true:N \l__MOdiagram_AO_circle_bool \bool_set_false:N \l__MOdiagram_AO_fancy_bool \tl_set:Nn \l__MOdiagram_lines_tl { gray } } , style / round .code:n = { \bool_set_true:N \l__MOdiagram_AO_square_bool \bool_set_true:N \l__MOdiagram_AO_round_bool \bool_set_false:N \l__MOdiagram_AO_circle_bool \bool_set_false:N \l__MOdiagram_AO_fancy_bool \tl_set:Nn \l__MOdiagram_lines_tl { gray } } , style / fancy .code:n = { \bool_set_true:N \l__MOdiagram_AO_square_bool \bool_set_true:N \l__MOdiagram_AO_round_bool \bool_set_false:N \l__MOdiagram_AO_circle_bool \bool_set_true:N \l__MOdiagram_AO_fancy_bool \tl_set:Nn \l__MOdiagram_lines_tl { densely~dashed } } , lines .tl_set:N = \l__MOdiagram_lines_tl , distance .code:n = { \dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { #1 } \__MOdiagram_molecule_position:n { #1 } } , AO-width .tl_set:N = \l__MOdiagram_AO_width_dim , up-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 0 } { #1 } , down-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 1 } { #1 } , el-sep .code:n = \__MOdiagram_AO_place_electrons:n { #1 } , labels .bool_set:N = \l__MOdiagram_AO_labels_bool , names .bool_set:N = \l__MOdiagram_names_bool , names-style .tl_set:N = \l__MOdiagram_names_style_tl , names-style-add .code:n = { \tl_put_right:Nn \l__MOdiagram_names_style_tl { , #1 } } , labels-fs .tl_set:N = \l__MOdiagram_orbital_label_fontsize_tl , labels-style .tl_set:N = \l__MOdiagram_orbital_label_style_tl } \ProcessKeysOptions { MOdiagram / diagram } % --------------------------------------------------------------------------- % % setup command \NewDocumentCommand \MOsetup { m } { \keys_set:nn { MOdiagram / diagram } { #1 } } % --------------------------------------------------------------------------- % % draw AOs \tl_new:N \l__MOdiagram_atom_left_name_tl \tl_new:N \l__MOdiagram_atom_right_name_tl \bool_new:N \l__MOdiagram_left_atom_placed_bool \bool_set_false:N \l__MOdiagram_left_atom_placed_bool \bool_new:N \l__MOdiagram_right_atom_placed_bool \bool_set_false:N \l__MOdiagram_right_atom_placed_bool \NewDocumentCommand \__MOdiagram_atom: { o m m } { \__MOdiagram_atom_disable: \keys_set:nn { MOdiagram / atom } { position = #2 } \keys_set:nn { MOdiagram / atom } { #3 } \bool_if:NTF \l__MOdiagram_atom_left_bool { \bool_set_true:N \l__MOdiagram_left_atom_placed_bool } { \bool_set_true:N \l__MOdiagram_right_atom_placed_bool } \IfNoValueF { #1 } { \bool_if:NTF \l__MOdiagram_atom_left_bool { \tl_set:Nn \l__MOdiagram_atom_left_name_tl { #1 } } { \tl_set:Nn \l__MOdiagram_atom_right_name_tl { #1 } } } \__MOdiagram_one_s: \__MOdiagram_two_s: \__MOdiagram_two_p: % \__MOdiagram_three_s: % \__MOdiagram_three_p: % \__MOdiagram_four_s: } \bool_new:N \l__MOdiagram_atom_left_bool % is \atom placed left or right? \keys_define:nn { MOdiagram / atom } { position .choice: , position / left .code:n = { \bool_set_true:N \l__MOdiagram_atom_left_bool } , position / right .code:n = { \bool_set_false:N \l__MOdiagram_atom_left_bool } } \dim_new:N \l__MOdiagram_atom_xshift_dim % these are going to be our `arguments' for the \atom command: \keys_define:nn { MOdiagram / atom } { 1s .code:n = { \__MOdiagram_one_s_set:n { #1 } } , 1s .default:n = { 0 ; pair } , 2s .code:n = { \__MOdiagram_two_s_set:n { #1 } } , 2s .default:n = { 2 ; pair } , 2p .code:n = { \__MOdiagram_two_p_set:n { #1 } } , 2p .default:n = { 5 ; pair , pair , pair } , color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } , label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } , up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } , down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } } } % --------------------------------------------------------------------------- % % 1s orbital \dim_new:N \l__MOdiagram_atom_one_s_dim \dim_new:N \l__MOdiagram_atom_left_one_s_dim \dim_new:N \l__MOdiagram_atom_right_one_s_dim \tl_new:N \l__MOdiagram_AO_one_s_electron_tl \bool_new:N \l__MOdiagram_atom_one_s_bool \bool_new:N \l__MOdiagram_one_s_left_bool \bool_set_false:N \l__MOdiagram_one_s_left_bool \bool_new:N \l__MOdiagram_one_s_right_bool \bool_set_false:N \l__MOdiagram_one_s_right_bool % read 1s argument \cs_new_protected:Npn \__MOdiagram_one_s_set:n #1 { \bool_set_true:N \l__MOdiagram_atom_one_s_bool \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_one_s_set_aux:n #1 \q_stop } { \tl_clear:N \l__MOdiagram_AO_one_s_electron_tl \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } } { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } } } } \cs_new_protected:Npn \__MOdiagram_one_s_set_aux:n #1;#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } } { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } } \tl_set:Nn \l__MOdiagram_AO_one_s_electron_tl { #2 } } % display 1s orbital \cs_new_protected:Npn \__MOdiagram_one_s: { \bool_if:NT \l__MOdiagram_atom_one_s_bool { \bool_if:NTF \l__MOdiagram_atom_left_bool { \dim_set_eq:NN \l__MOdiagram_atom_xshift_dim \l__MOdiagram_left_atom_position_dim \dim_set_eq:NN \l__MOdiagram_atom_left_one_s_dim \l__MOdiagram_atom_one_s_dim \bool_set_true:N \l__MOdiagram_one_s_left_bool } { \dim_set:Nn \l__MOdiagram_atom_xshift_dim { \l__MOdiagram_left_atom_position_dim + \l__MOdiagram_inter_atom_distance_dim } \dim_set_eq:NN \l__MOdiagram_atom_right_one_s_dim \l__MOdiagram_atom_one_s_dim \bool_set_true:N \l__MOdiagram_one_s_right_bool } \__MOdiagram_energy_range:N \l__MOdiagram_atom_one_s_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (1s \bool_if:NTF \l__MOdiagram_atom_left_bool { left } { right } ) at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_one_s_dim ) { \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_electron_color:n { 1sleft } \__MOdiagram_get_electron_up:n { 1sleft } \__MOdiagram_get_electron_down:n { 1sleft } } { \__MOdiagram_get_electron_color:n { 1sright } \__MOdiagram_get_electron_up:n { 1sright } \__MOdiagram_get_electron_down:n { 1sright } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_one_s_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_orbital_label:n { 1s left } } { \__MOdiagram_get_orbital_label:n { 1s right } } } } % --------------------------------------------------------------------------- % % 2s orbital \dim_new:N \l__MOdiagram_atom_two_s_dim \dim_new:N \l__MOdiagram_atom_left_two_s_dim \dim_new:N \l__MOdiagram_atom_right_two_s_dim \tl_new:N \l__MOdiagram_AO_two_s_electron_tl \bool_new:N \l__MOdiagram_atom_two_s_bool \bool_new:N \l__MOdiagram_two_s_left_bool \bool_set_false:N \l__MOdiagram_two_s_left_bool \bool_new:N \l__MOdiagram_two_s_right_bool \bool_set_false:N \l__MOdiagram_two_s_right_bool % read 2s argument \cs_new_protected:Npn \__MOdiagram_two_s_set:n #1 { \bool_set_true:N \l__MOdiagram_atom_two_s_bool \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_two_s_set_aux:n #1 \q_stop } { \tl_clear:N \l__MOdiagram_AO_two_s_electron_tl \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } } { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } } } } \cs_new_protected:Npn \__MOdiagram_two_s_set_aux:n #1;#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } } { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } } \tl_set:Nn \l__MOdiagram_AO_two_s_electron_tl { #2 } } % display 2s orbital \cs_new_protected:Npn \__MOdiagram_two_s: { \bool_if:NT \l__MOdiagram_atom_two_s_bool { \bool_if:NTF \l__MOdiagram_atom_left_bool { \dim_set_eq:NN \l__MOdiagram_atom_xshift_dim \l__MOdiagram_left_atom_position_dim \dim_set_eq:NN \l__MOdiagram_atom_left_two_s_dim \l__MOdiagram_atom_two_s_dim \bool_set_true:N \l__MOdiagram_two_s_left_bool } { \dim_set:Nn \l__MOdiagram_atom_xshift_dim { \l__MOdiagram_left_atom_position_dim + \l__MOdiagram_inter_atom_distance_dim } \dim_set_eq:NN \l__MOdiagram_atom_right_two_s_dim \l__MOdiagram_atom_two_s_dim \bool_set_true:N \l__MOdiagram_two_s_right_bool } \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_s_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2s \bool_if:NTF \l__MOdiagram_atom_left_bool { left } { right } ) at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_two_s_dim ) { \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_electron_color:n { 2sleft } \__MOdiagram_get_electron_up:n { 2sleft } \__MOdiagram_get_electron_down:n { 2sleft } } { \__MOdiagram_get_electron_color:n { 2sright } \__MOdiagram_get_electron_up:n { 2sright } \__MOdiagram_get_electron_down:n { 2sright } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_two_s_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_orbital_label:n { 2s left } } { \__MOdiagram_get_orbital_label:n { 2s right } } } } % --------------------------------------------------------------------------- % % 2p orbital \dim_new:N \l__MOdiagram_atom_two_p_dim \dim_new:N \l__MOdiagram_atom_left_two_p_dim \dim_new:N \l__MOdiagram_atom_right_two_p_dim \dim_new:N \l__MOdiagram_atom_px_shift_dim \dim_new:N \l__MOdiagram_atom_py_shift_dim \dim_new:N \l__MOdiagram_atom_pz_shift_dim \tl_new:N \l__MOdiagram_AO_two_px_electron_tl \tl_new:N \l__MOdiagram_AO_two_py_electron_tl \tl_new:N \l__MOdiagram_AO_two_pz_electron_tl \bool_new:N \l__MOdiagram_atom_two_p_bool \bool_new:N \l__MOdiagram_two_p_left_bool \bool_set_false:N \l__MOdiagram_two_p_left_bool \bool_new:N \l__MOdiagram_two_p_right_bool \bool_set_false:N \l__MOdiagram_two_p_right_bool % read 2p argument \cs_new_protected:Npn \__MOdiagram_two_p_set:n #1 { \bool_set_true:N \l__MOdiagram_atom_two_p_bool \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_two_p_set_aux_i:n #1 \q_stop } { \tl_clear:N \l__MOdiagram_AO_two_px_electron_tl \tl_clear:N \l__MOdiagram_AO_two_py_electron_tl \tl_clear:N \l__MOdiagram_AO_two_pz_electron_tl \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } } { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } } } } \cs_new_protected:Npn \__MOdiagram_two_p_set_aux_i:n #1;#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } } { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } } \__MOdiagram_two_p_set_aux_ii:n { #2 } } \NewDocumentCommand \__MOdiagram_two_p_set_aux_ii:n { > { \SplitArgument { 2 } { , } } m } { \__MOdiagram_two_p_set_aux_iii:nnn #1 } \cs_set_nopar:Npn \__MOdiagram_two_p_set_aux_iii:nnn #1#2#3 { \tl_if_blank:nF { #1 } { \tl_set:Nn \l__MOdiagram_AO_two_px_electron_tl { #1 } } \tl_if_blank:nF { #2 } { \tl_set:Nn \l__MOdiagram_AO_two_py_electron_tl { #2 } } \tl_if_blank:nF { #3 } { \tl_set:Nn \l__MOdiagram_AO_two_pz_electron_tl { #3 } } } % place the x, y, and z orbitals \cs_new_protected:Npn \__MOdiagram_p_orbitals_shift:nnn #1#2#3 { \fp_set_from_dim:Nn \l__MOdiagram_tmpa_fp { \l__MOdiagram_AO_width_dim } { \fp_mul:Nn \l__MOdiagram_tmpa_fp { #1 } \dim_gset:Nn \l__MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp } } { \fp_mul:Nn \l__MOdiagram_tmpa_fp { #2 } \dim_gset:Nn \l__MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp } } { \fp_mul:Nn \l__MOdiagram_tmpa_fp { #3 } \dim_gset:Nn \l__MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp } } } % display 2p orbitals \cs_new_protected:Npn \__MOdiagram_two_p: { \bool_if:NT \l__MOdiagram_atom_two_p_bool { \bool_if:NTF \l__MOdiagram_atom_left_bool { \dim_set_eq:NN \l__MOdiagram_atom_xshift_dim \l__MOdiagram_left_atom_position_dim \__MOdiagram_p_orbitals_shift:nnn { -4 } { -2 } { 0 } \dim_set_eq:NN \l__MOdiagram_atom_left_two_p_dim \l__MOdiagram_atom_two_p_dim \dim_set_eq:NN \l_energy_axis_dim \l__MOdiagram_atom_px_shift_dim \bool_set_true:N \l__MOdiagram_two_p_left_bool } { \dim_set:Nn \l__MOdiagram_atom_xshift_dim { \l__MOdiagram_left_atom_position_dim + \l__MOdiagram_inter_atom_distance_dim } \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 } \dim_set_eq:NN \l__MOdiagram_atom_right_two_p_dim \l__MOdiagram_atom_two_p_dim \bool_set_true:N \l__MOdiagram_two_p_right_bool } \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_p_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2pz \bool_if:NTF \l__MOdiagram_atom_left_bool { left } { right } ) at ( \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_pz_shift_dim , \l__MOdiagram_atom_two_p_dim ) { \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_electron_color:n { 2pz left } \__MOdiagram_get_electron_up:n { 2pz left } \__MOdiagram_get_electron_down:n { 2pz left } } { \__MOdiagram_get_electron_color:n { 2pz right } \__MOdiagram_get_electron_up:n { 2pz right } \__MOdiagram_get_electron_down:n { 2pz right } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_two_pz_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_orbital_label:n { 2pz left } } { \__MOdiagram_get_orbital_label:n { 2pz right } } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2py \bool_if:NTF \l__MOdiagram_atom_left_bool { left } { right } ) at ( \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_py_shift_dim , \l__MOdiagram_atom_two_p_dim ) { \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_electron_color:n { 2py left } \__MOdiagram_get_electron_up:n { 2py left } \__MOdiagram_get_electron_down:n { 2py left } } { \__MOdiagram_get_electron_color:n { 2py right } \__MOdiagram_get_electron_up:n { 2py right } \__MOdiagram_get_electron_down:n { 2py right } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_two_py_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_orbital_label:n { 2py left } } { \__MOdiagram_get_orbital_label:n { 2py right } } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2px \bool_if:NTF \l__MOdiagram_atom_left_bool { left } { right } ) at ( \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_px_shift_dim , \l__MOdiagram_atom_two_p_dim ) { \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_electron_color:n { 2px left } \__MOdiagram_get_electron_up:n { 2px left } \__MOdiagram_get_electron_down:n { 2px left } } { \__MOdiagram_get_electron_color:n { 2px right } \__MOdiagram_get_electron_up:n { 2px right } \__MOdiagram_get_electron_down:n { 2px right } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_two_px_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \bool_if:NTF \l__MOdiagram_atom_left_bool { \__MOdiagram_get_orbital_label:n { 2px left } } { \__MOdiagram_get_orbital_label:n { 2px right } } } } % --------------------------------------------------------------------------- % % draw MOs \tl_new:N \l__MOdiagram_molecule_name_tl \NewDocumentCommand \__MOdiagram_molecule: { o m } { \bool_if:nTF { \l__MOdiagram_left_atom_placed_bool && \l__MOdiagram_right_atom_placed_bool } { \__MOdiagram_molecule_disable: \keys_set:nn { MOdiagram / molecule } { #2 } \IfNoValueF { #1 } { \tl_set:Nn \l__MOdiagram_molecule_name_tl { #1 } } \__MOdiagram_one_mo_s: \__MOdiagram_two_mo_s: \__MOdiagram_two_mo_p: % \__MOdiagram_three_mo_s: % \__MOdiagram_three_mo_p: % \__MOdiagram_four_mo_s: } { \msg_error:nn { MOdiagram } { missing-atom } } } % these are going to be our molecule arguments: \keys_define:nn { MOdiagram / molecule } { 1sMO .code:n = { \__MOdiagram_one_mo_s_set:n { #1 } } , 1sMO .default:n = { .5 ; pair , pair } , 2sMO .code:n = { \__MOdiagram_two_mo_s_set:n { #1 } } , 2sMO .default:n = { .5 ; pair , pair } , 2pMO .code:n = { \__MOdiagram_two_mo_p_set:n { #1 } } , 2pMO .default:n = { 1.5 , .5 ; pair , pair , pair , pair , pair , pair } , color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } , label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } , up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } , down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } } } % --------------------------------------------------------------------------- % % 1sigma orbitals \dim_new:N \l__MOdiagram_molecule_one_sigma_dim \dim_new:N \l__MOdiagram_molecule_one_sigmas_dim \tl_new:N \l__MOdiagram_MO_one_sigma_s_electron_tl \tl_new:N \l__MOdiagram_MO_one_sigmas_s_electron_tl \bool_new:N \l__MOdiagram_molecule_one_mo_s_bool % read 1sMO argument \cs_new_protected:Npn \__MOdiagram_one_mo_s_set:n #1 { \bool_set_true:N \l__MOdiagram_molecule_one_mo_s_bool \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_one_mo_s_set_aux:n #1 \q_stop } { \__MOdiagram_one_mo_s_set_energy:n { #1 } } } \cs_new_protected:Npn \__MOdiagram_one_mo_s_set_aux:n #1;#2 \q_stop { \__MOdiagram_one_mo_s_set_energy:n { #1 } \__MOdiagram_one_mo_s_set_electrons:n { #2 } } \cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy:n #1 { \tl_if_in:onTF { #1 } { / } { \__MOdiagram_one_mo_s_set_energy_aux:n #1 \q_stop } { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm } \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm } \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #1 cm } } } } \cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy_aux:n #1/#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm } } \tl_if_blank:nTF { #2 } { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #2 cm } } } \cs_set_nopar:Npn \__MOdiagram_one_mo_s_set_electrons:n #1 { \tl_if_in:onTF { #1 } { , } { \__MOdiagram_one_mo_s_set_electrons_aux:n #1 \q_stop } { \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 } } } \cs_new_protected:Npn \__MOdiagram_one_mo_s_set_electrons_aux:n #1,#2 \q_stop { \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_MO_one_sigmas_s_electron_tl { #2 } } % display 1sigma/sigma* MOs: \cs_new_protected:Npn \__MOdiagram_one_mo_s: { \bool_if:NT \l__MOdiagram_molecule_one_mo_s_bool { \bool_if:nF { \l__MOdiagram_one_s_left_bool && \l__MOdiagram_one_s_right_bool } { \msg_error:nnxx { MOdiagram } { missing-AO } { 1sMO } { 1s } } \__MOdiagram_split_energy:nNN { one_s } \l__MOdiagram_molecule_one_sigma_dim \l__MOdiagram_molecule_one_sigmas_dim \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (1sigma) at ( \l__MOdiagram_molecule_position_dim , \l__MOdiagram_energy_gain_dim ) { \__MOdiagram_get_electron_color:n { 1sigma } \__MOdiagram_get_electron_up:n { 1sigma } \__MOdiagram_get_electron_down:n { 1sigma } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_one_sigma_s_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 1sigma } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (1sigma*) at ( \l__MOdiagram_molecule_position_dim , \l__MOdiagram_energy_loss_dim ) { \__MOdiagram_get_electron_color:n { 1sigma* } \__MOdiagram_get_electron_up:n { 1sigma* } \__MOdiagram_get_electron_down:n { 1sigma* } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_one_sigmas_s_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 1sigma* } \__MOdiagram_draw:f { \l__MOdiagram_lines_tl } (1s left.east) -- (1sigma.west) (1sigma.east) -- (1s right.west) (1s left.east) -- (1sigma*.west) (1sigma*.east) -- (1s right.west) ; } } % --------------------------------------------------------------------------- % % 2sigma orbitals \dim_new:N \l__MOdiagram_molecule_two_sigma_dim \dim_new:N \l__MOdiagram_molecule_two_sigmas_dim \tl_new:N \l__MOdiagram_MO_two_sigma_s_electron_tl \tl_new:N \l__MOdiagram_MO_two_sigmas_s_electron_tl \bool_new:N \l__MOdiagram_molecule_two_mo_s_bool % read 2sMO argument \cs_new_protected:Npn \__MOdiagram_two_mo_s_set:n #1 { \bool_set_true:N \l__MOdiagram_molecule_two_mo_s_bool \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_two_mo_s_set_aux:n #1 \q_stop } { \__MOdiagram_two_mo_s_set_energy:n { #1 } } } \cs_new_protected:Npn \__MOdiagram_two_mo_s_set_aux:n #1;#2 \q_stop { \__MOdiagram_two_mo_s_set_energy:n { #1 } \__MOdiagram_two_mo_s_set_electrons:n { #2 } } \cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy:n #1 { \tl_if_in:onTF { #1 } { / } { \__MOdiagram_two_mo_s_set_energy_aux:n #1 \q_stop } { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm } \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm } \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #1 cm } } } } \cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy_aux:n #1/#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm } } \tl_if_blank:nTF { #2 } { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #2 cm } } } \cs_set_nopar:Npn \__MOdiagram_two_mo_s_set_electrons:n #1 { \tl_if_in:onTF { #1 } { , } { \__MOdiagram_two_mo_s_set_electrons_aux:n #1 \q_stop } { \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 } } } \cs_new_protected:Npn \__MOdiagram_two_mo_s_set_electrons_aux:n #1,#2 \q_stop { \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_MO_two_sigmas_s_electron_tl { #2 } } % display 2sigma/sigma* MOs: \cs_new_protected:Npn \__MOdiagram_two_mo_s: { \bool_if:NT \l__MOdiagram_molecule_two_mo_s_bool { \bool_if:nF { \l__MOdiagram_two_s_left_bool && \l__MOdiagram_two_s_right_bool } { \msg_error:nnxx { MOdiagram } { missing-AO } { 2sMO } { 2s } } \__MOdiagram_split_energy:nNN { two_s } \l__MOdiagram_molecule_two_sigma_dim \l__MOdiagram_molecule_two_sigmas_dim \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2sigma) at ( \l__MOdiagram_molecule_position_dim , \l__MOdiagram_energy_gain_dim ) { \__MOdiagram_get_electron_color:n { 2sigma } \__MOdiagram_get_electron_up:n { 2sigma } \__MOdiagram_get_electron_down:n { 2sigma } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_sigma_s_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2sigma } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2sigma*) at ( \l__MOdiagram_molecule_position_dim , \l__MOdiagram_energy_loss_dim ) { \__MOdiagram_get_electron_color:n { 2sigma* } \__MOdiagram_get_electron_up:n { 2sigma* } \__MOdiagram_get_electron_down:n { 2sigma* } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_sigmas_s_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2sigma* } \__MOdiagram_draw:f { \l__MOdiagram_lines_tl } (2s left.east) -- (2sigma.west) (2sigma.east) -- (2s right.west) (2s left.east) -- (2sigma*.west) (2sigma*.east) -- (2s right.west) ; } } % --------------------------------------------------------------------------- % % 2psigma and 2ppi orbitals \dim_new:N \l__MOdiagram_molecule_two_psigma_dim \dim_new:N \l__MOdiagram_molecule_two_psigmas_dim \dim_new:N \l__MOdiagram_molecule_two_ppi_dim \dim_new:N \l__MOdiagram_molecule_two_ppis_dim \tl_new:N \l__MOdiagram_MO_two_sigma_p_electron_tl \tl_new:N \l__MOdiagram_MO_two_sigmas_p_electron_tl \tl_new:N \l__MOdiagram_MO_two_piy_p_electron_tl \tl_new:N \l__MOdiagram_MO_two_piys_p_electron_tl \tl_new:N \l__MOdiagram_MO_two_piz_p_electron_tl \tl_new:N \l__MOdiagram_MO_two_pizs_p_electron_tl \bool_new:N \l__MOdiagram_molecule_two_mo_p_bool % read 2pMO argument \cs_set_nopar:Npn \__MOdiagram_two_mo_p_set:n #1 { \bool_set_true:N \l__MOdiagram_molecule_two_mo_p_bool \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_two_mo_p_set_aux:n #1 \q_stop } { \__MOdiagram_two_mo_p_set_energy:n { #1 } } } \cs_set_nopar:Npn \__MOdiagram_two_mo_p_set_aux:n #1;#2 \q_stop { \__MOdiagram_two_mo_p_set_energy:n { #1 } \__MOdiagram_two_mo_p_set_electrons:n { #2 } } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy:n #1 { \tl_if_in:onTF { #1 } { , } { \__MOdiagram_two_mo_p_set_energy_aux:n #1 \q_stop } { \tl_if_in:onTF { #1 } { / } { \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop \__MOdiagram_two_mo_p_set_energy_pi:n { .5 } } { \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 } \__MOdiagram_two_mo_p_set_energy_pi:n { .5 } } } } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_aux:n #1,#2 \q_stop { \tl_if_in:onTF { #1 } { / } { \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop } { \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 } } \tl_if_in:onTF { #2 } { / } { \__MOdiagram_two_mo_p_set_energy_pi_aux:n #2 \q_stop } { \__MOdiagram_two_mo_p_set_energy_pi:n { #2 } } } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma:n #1 { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm } \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm } \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #1 cm } } } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1/#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm } } \tl_if_blank:nTF { #2 } { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #2 cm } } } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi:n #1 { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm } \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm } \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #1 cm } } } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi_aux:n #1/#2 \q_stop { \tl_if_blank:nTF { #1 } { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm } } \tl_if_blank:nTF { #2 } { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm } } { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #2 cm } } } \NewDocumentCommand \__MOdiagram_two_mo_p_set_electrons:n { > { \SplitArgument { 5 } { , } } m } { \__MOdiagram_two_mo_p_set_electrons_aux:n #1 } \cs_new_protected:Npn \__MOdiagram_two_mo_p_set_electrons_aux:n #1#2#3#4#5#6 { \tl_set:Nn \l__MOdiagram_MO_two_sigma_p_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_MO_two_sigmas_p_electron_tl { #6 } \tl_set:Nn \l__MOdiagram_MO_two_piy_p_electron_tl { #2 } \tl_set:Nn \l__MOdiagram_MO_two_piys_p_electron_tl { #4 } \tl_set:Nn \l__MOdiagram_MO_two_piz_p_electron_tl { #3 } \tl_set:Nn \l__MOdiagram_MO_two_pizs_p_electron_tl { #5 } } % display 2sigma+pi/sigma*+pi* orbitals: \cs_new_protected:Npn \__MOdiagram_two_mo_p: { \bool_if:NT \l__MOdiagram_molecule_two_mo_p_bool { \bool_if:nF { \l__MOdiagram_two_p_left_bool && \l__MOdiagram_two_p_right_bool } { \msg_error:nnxx { MOdiagram } { missing-AO } { 2pMO } { 2p } } \__MOdiagram_split_energy:nNN { two_p } \l__MOdiagram_molecule_two_psigma_dim \l__MOdiagram_molecule_two_psigmas_dim \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2psigma) at ( \l__MOdiagram_molecule_position_dim , \l__MOdiagram_energy_gain_dim ) { \__MOdiagram_get_electron_color:n { 2psigma } \__MOdiagram_get_electron_up:n { 2psigma } \__MOdiagram_get_electron_down:n { 2psigma } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_sigma_p_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2psigma } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2psigma*) at ( \l__MOdiagram_molecule_position_dim , \l__MOdiagram_energy_loss_dim ) { \__MOdiagram_get_electron_color:n { 2psigma* } \__MOdiagram_get_electron_up:n { 2psigma* } \__MOdiagram_get_electron_down:n { 2psigma* } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_sigmas_p_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2psigma* } \__MOdiagram_split_energy:nNN { two_p } \l__MOdiagram_molecule_two_ppi_dim \l__MOdiagram_molecule_two_ppis_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2piy) at ( \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim , \l__MOdiagram_energy_gain_dim ) { \__MOdiagram_get_electron_color:n { 2piy } \__MOdiagram_get_electron_up:n { 2piy } \__MOdiagram_get_electron_down:n { 2piy } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_piy_p_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2piy } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2piy*) at ( \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim , \l__MOdiagram_energy_loss_dim ) { \__MOdiagram_get_electron_color:n { 2piy* } \__MOdiagram_get_electron_up:n { 2piy* } \__MOdiagram_get_electron_down:n { 2piy* } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_piys_p_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2piy* } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2piz) at ( \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim , \l__MOdiagram_energy_gain_dim ) { \__MOdiagram_get_electron_color:n { 2piz } \__MOdiagram_get_electron_up:n { 2piz } \__MOdiagram_get_electron_down:n { 2piz } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_piz_p_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2piz } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } (2piz*) at ( \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim , \l__MOdiagram_energy_loss_dim ) { \__MOdiagram_get_electron_color:n { 2piz* } \__MOdiagram_get_electron_up:n { 2piz* } \__MOdiagram_get_electron_down:n { 2piz* } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_MO_two_pizs_p_electron_tl } { \tl_use:N \l__MOdiagram_electron_current_color_tl } } ; \__MOdiagram_get_orbital_label:n { 2piz* } \__MOdiagram_draw:f { \l__MOdiagram_lines_tl } (2pz left.east) -- (2psigma.west) (2psigma.east) -- (2px right.west) (2pz left.east) -- (2psigma*.west) (2psigma*.east) -- (2px right.west) (2pz left.east) -- (2piy.west) (2piz.east) -- (2px right.west) (2pz left.east) -- (2piy*.west) (2piz*.east) -- (2px right.west) ; } } % --------------------------------------------------------------------------- % % draw actual AO / MO \tl_new:N \l__MOdiagram_electron_color_tl \cs_new_protected:Npn \__MOdiagram_AO:nn #1#2 { \group_begin: \tl_set:Nn \l__MOdiagram_electron_color_tl { #2 } \tikzpicture \bool_if:NT \l__MOdiagram_AO_fancy_bool { \draw (0,0) -- ++(-.5*\l__MOdiagram_AO_width_dim,0) ; \draw (2pt+\l__MOdiagram_AO_width_dim,0) -- ++(.5*\l__MOdiagram_AO_width_dim,0) ; } \bool_if:NT \l__MOdiagram_AO_circle_bool { \draw (-.4142pt,0) ++(-.2071*\l__MOdiagram_AO_width_dim,0) -- ++(-.25*\l__MOdiagram_AO_width_dim,0) ; \draw (2.4142pt,0) ++(1.2071*\l__MOdiagram_AO_width_dim,0) -- ++(.25*\l__MOdiagram_AO_width_dim,0) ; } \__MOdiagram_node:x { inner~sep = 0 , \bool_if:NT \l__MOdiagram_AO_square_bool { draw } , \bool_if:NT \l__MOdiagram_AO_circle_bool { circle , draw } , minimum~size = \bool_if:NTF \l__MOdiagram_AO_square_bool { 2pt+\l__MOdiagram_AO_width_dim } { \bool_if:NTF \l__MOdiagram_AO_circle_bool { 1.4142*(2pt+\l__MOdiagram_AO_width_dim) } { \l__MOdiagram_AO_width_dim } } , \bool_if:NT \l__MOdiagram_AO_round_bool { rounded~corners=2pt } } at (.5*\l__MOdiagram_AO_width_dim+1pt,0) { \tikz { \bool_if:nTF { \l__MOdiagram_AO_square_bool || \l__MOdiagram_AO_circle_bool } { \draw[draw=none] (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; } { \draw (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; } \tl_set:Nn \l__MOdiagram_tmpa_tl { #1 } \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ } \str_case:Vnn \l__MOdiagram_tmpa_tl { { up } { \__MOdiagram_draw:f { -left~to,semithick , \l__MOdiagram_electron_color_tl , inner~sep=0,outer~sep=0 } (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim) -- ++(0,.8*\l__MOdiagram_AO_width_dim) ; } { down } { \__MOdiagram_draw:f { -left~to,semithick , \l__MOdiagram_electron_color_tl } (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim) -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ; } { pair } { \__MOdiagram_draw:f { -left~to,semithick , \l__MOdiagram_electron_color_tl } (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim) -- ++(0,.8*\l__MOdiagram_AO_width_dim) ; \__MOdiagram_draw:f { -left~to,semithick , \l__MOdiagram_electron_color_tl } (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim) -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ; } } {} } } ; \endtikzpicture \group_end: } \cs_generate_variant:Nn \__MOdiagram_AO:nn { ff } % -------------------------------------------------------------------------- % % per default disable all AOs / MOs \cs_new_protected:Npn \__MOdiagram_atom_disable: { \bool_set_false:N \l__MOdiagram_atom_one_s_bool \bool_set_false:N \l__MOdiagram_atom_two_s_bool \bool_set_false:N \l__MOdiagram_atom_two_p_bool % \bool_set_false:N \l__MOdiagram_atom_three_s_bool % \bool_set_false:N \l__MOdiagram_atom_three_p_bool } \cs_new_protected:Npn \__MOdiagram_molecule_disable: { \bool_set_false:N \l__MOdiagram_molecule_one_mo_s_bool } % --------------------------------------------------------------------------- % % arbitrary placement of AOs / MOs \dim_new:N \l__MOdiagram_AO_dim % y \dim_new:N \l__MOdiagram_AO_position_dim % x \dim_new:N \l__MOdiagram_AO_px_shift_dim \dim_new:N \l__MOdiagram_AO_py_shift_dim \dim_new:N \l__MOdiagram_AO_pz_shift_dim \tl_new:N \l__MOdiagram_AO_px_electron_tl \tl_new:N \l__MOdiagram_AO_py_electron_tl \tl_new:N \l__MOdiagram_AO_pz_electron_tl \tl_new:N \l__MOdiagram_AO_x_electron_color_tl \tl_new:N \l__MOdiagram_AO_y_electron_color_tl \tl_new:N \l__MOdiagram_AO_z_electron_color_tl \bool_new:N \l__MOdiagram_AO_label_bool \bool_new:N \l__MOdiagram_AO_x_label_bool \bool_new:N \l__MOdiagram_AO_y_label_bool \bool_new:N \l__MOdiagram_AO_z_label_bool \tl_new:N \l__MOdiagram_AO_x_label_tl \tl_new:N \l__MOdiagram_AO_y_label_tl \tl_new:N \l__MOdiagram_AO_z_label_tl \bool_new:N \l__MOdiagram_AO_up_electron_bool \bool_new:N \l__MOdiagram_AO_x_up_electron_bool \bool_new:N \l__MOdiagram_AO_y_up_electron_bool \bool_new:N \l__MOdiagram_AO_z_up_electron_bool \tl_new:N \l__MOdiagram_AO_x_up_electron_tl \tl_new:N \l__MOdiagram_AO_y_up_electron_tl \tl_new:N \l__MOdiagram_AO_z_up_electron_tl \bool_new:N \l__MOdiagram_AO_down_electron_bool \bool_new:N \l__MOdiagram_AO_x_down_electron_bool \bool_new:N \l__MOdiagram_AO_y_down_electron_bool \bool_new:N \l__MOdiagram_AO_z_down_electron_bool \tl_new:N \l__MOdiagram_AO_x_down_electron_tl \tl_new:N \l__MOdiagram_AO_y_down_electron_tl \tl_new:N \l__MOdiagram_AO_z_down_electron_tl \tl_new:N \l__MOdiagram_AO_name_tl \bool_new:N \l__MOdiagram_AO_p_bool \bool_new:N \l__MOdiagram_AO_left_bool \int_new:N \g__MOdiagram_AO_name_int % read argument in s case: \cs_new_protected:Npn \__MOdiagram_AO_s_set:n #1 { \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_AO_s_set_aux:n #1 \q_stop } { \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair } } } \cs_new_protected:Npn \__MOdiagram_AO_s_set_aux:n #1;#2 \q_stop { \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #2 } } % read argument in p case: \cs_new_protected:Npn \__MOdiagram_AO_p_set:n #1 { \tl_if_in:onTF { #1 } { ; } { \__MOdiagram_AO_p_set_aux:n #1 \q_stop } { \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair } \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { pair } \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { pair } } } \cs_new_protected:Npn \__MOdiagram_AO_p_set_aux:n #1;#2 \q_stop { \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } \__MOdiagram_AO_p_set_electrons:n { #2 } } \NewDocumentCommand \__MOdiagram_AO_p_set_electrons:n { > { \SplitArgument { 2 } { , } } m } { \__MOdiagram_AO_p_set_electrons_aux:n #1 } \cs_new_protected:Npn \__MOdiagram_AO_p_set_electrons_aux:n #1#2#3 { \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { #2 } \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { #3 } } \cs_new_protected:Npn \__MOdiagram_AO_get_orbital_x_label:n #1 { \bool_if:nT { \l__MOdiagram_AO_x_label_bool || \l__MOdiagram_AO_label_bool } { \__MOdiagram_node:x { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } at ( #1 . south ) { \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl \tl_use:N \l__MOdiagram_AO_x_label_tl } ; } } \cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_x_label:n { o } \cs_new_protected:Npn \__MOdiagram_AO_get_orbital_y_label:n #1 { \bool_if:nT { \l__MOdiagram_AO_y_label_bool || \l__MOdiagram_AO_label_bool } { \__MOdiagram_node:x { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } at ( #1 . south ) { \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl \tl_use:N \l__MOdiagram_AO_y_label_tl } ; } } \cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_y_label:n { o } \cs_new_protected:Npn \__MOdiagram_AO_get_orbital_z_label:n #1 { \bool_if:nT { \l__MOdiagram_AO_z_label_bool || \l__MOdiagram_AO_label_bool } { \__MOdiagram_node:x { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } at ( #1 . south ) { \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl \tl_use:N \l__MOdiagram_AO_z_label_tl } ; } } \cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_z_label:n { o } % these are going to be our arguments \keys_define:nn { MOdiagram / AO } { type .choice: , type / s .code:n = { \bool_set_false:N \l__MOdiagram_AO_p_bool } , type / p .code:n = { \bool_set_true:N \l__MOdiagram_AO_p_bool } } \keys_define:nn { MOdiagram / AO / properties } { color .code:n = { \tl_set:Nn \l__MOdiagram_AO_x_electron_color_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_y_electron_color_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_z_electron_color_tl { #1 } } , color[x] .tl_set:N = \l__MOdiagram_AO_x_electron_color_tl , color[y] .tl_set:N = \l__MOdiagram_AO_y_electron_color_tl , color[z] .tl_set:N = \l__MOdiagram_AO_z_electron_color_tl , label .code:n = { \bool_set_true:N \l__MOdiagram_AO_label_bool \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 } } , label[x] .code:n = { \bool_set_true:N \l__MOdiagram_AO_x_label_bool \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 } } , label[y] .code:n = { \bool_set_true:N \l__MOdiagram_AO_y_label_bool \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 } } , label[z] .code:n = { \bool_set_true:N \l__MOdiagram_AO_z_label_bool \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 } } , up-el-pos .code:n = { \bool_set_true:N \l__MOdiagram_AO_up_electron_bool \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_z_up_electron_tl { #1 } } , up-el-pos[x] .code:n = { \bool_set_true:N \l__MOdiagram_AO_x_up_electron_bool \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 } } , up-el-pos[y] .code:n = { \bool_set_true:N \l__MOdiagram_AO_y_up_electron_bool \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 } } , up-el-pos[z] .code:n = { \bool_set_true:N \l__MOdiagram_AO_z_up_electron_bool \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 } } , down-el-pos .code:n = { \bool_set_true:N \l__MOdiagram_AO_down_electron_bool \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 } \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 } } , down-el-pos[x] .code:n = { \bool_set_true:N \l__MOdiagram_AO_x_down_electron_bool \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 } } , down-el-pos[y] .code:n = { \bool_set_true:N \l__MOdiagram_AO_y_down_electron_bool \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 } } , down-el-pos[z] .code:n = { \bool_set_true:N \l__MOdiagram_AO_z_down_electron_bool \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 } } } % AO[](){}[]{} \NewDocumentCommand \__MOdiagram_arbitrary_AO: { o D(){0cm} m o m } { \group_begin: \IfNoValueTF { #1 } { \int_gincr:N \g__MOdiagram_AO_name_int \tl_set:Nn \l__MOdiagram_AO_name_tl { AO \int_use:N \g__MOdiagram_AO_name_int } } { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } } \IfNoValueF { #4 } { \keys_set:nn { MOdiagram / AO / properties } { #4 } } \keys_set:nn { MOdiagram / AO } { type = #3 } \bool_if:NTF \l__MOdiagram_AO_p_bool { \__MOdiagram_AO_p_set:n { #5 } } { \__MOdiagram_AO_s_set:n { #5 } } \dim_set:Nn \l__MOdiagram_AO_position_dim { #2 } \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 } \__MOdiagram_energy_range:N \l__MOdiagram_AO_dim \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } ( \tl_use:N \l__MOdiagram_AO_name_tl \bool_if:NT \l__MOdiagram_AO_p_bool { x } ) at ( \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_px_shift_dim , \l__MOdiagram_AO_dim ) { \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_x_up_electron_bool } { \__MOdiagram_AO_place_electron:nx { 0 } { \tl_use:N \l__MOdiagram_AO_x_up_electron_tl } } \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_x_down_electron_bool } { \__MOdiagram_AO_place_electron:nx { 1 } { \tl_use:N \l__MOdiagram_AO_x_down_electron_tl } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_px_electron_tl } { \tl_use:N \l__MOdiagram_AO_x_electron_color_tl } } ; \__MOdiagram_AO_get_orbital_x_label:o { \tl_use:N \l__MOdiagram_AO_name_tl \bool_if:NT \l__MOdiagram_AO_p_bool { x } } \bool_if:NT \l__MOdiagram_AO_p_bool { \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } ( \tl_use:N \l__MOdiagram_AO_name_tl y ) at ( \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_py_shift_dim , \l__MOdiagram_AO_dim ) { \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_y_up_electron_bool } { \__MOdiagram_AO_place_electron:nx { 0 } { \tl_use:N \l__MOdiagram_AO_y_up_electron_tl } } \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_y_down_electron_bool } { \__MOdiagram_AO_place_electron:nx { 1 } { \tl_use:N \l__MOdiagram_AO_y_down_electron_tl } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_py_electron_tl } { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl } } ; \__MOdiagram_AO_get_orbital_y_label:o { \tl_use:N \l__MOdiagram_AO_name_tl y } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } ( \tl_use:N \l__MOdiagram_AO_name_tl z ) at ( \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_pz_shift_dim , \l__MOdiagram_AO_dim ) { \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_z_up_electron_bool } { \__MOdiagram_AO_place_electron:nx { 0 } { \tl_use:N \l__MOdiagram_AO_z_up_electron_tl } } \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_z_down_electron_bool } { \__MOdiagram_AO_place_electron:nx { 1 } { \tl_use:N \l__MOdiagram_AO_z_down_electron_tl } } \__MOdiagram_AO:ff { \tl_use:N \l__MOdiagram_AO_pz_electron_tl } { \tl_use:N \l__MOdiagram_AO_z_electron_color_tl } } ; \__MOdiagram_AO_get_orbital_z_label:o { \tl_use:N \l__MOdiagram_AO_name_tl z } } \group_end: } % --------------------------------------------------------------------------- % % connect arbitrary AOs / MOs \NewDocumentCommand \connect { m } { \clist_map_variable:nNn { #1 } \l__MOdiagram_tmpa_tl { \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ } \tl_if_blank:VF \l__MOdiagram_tmpa_tl { \__MOdiagram_detect_nodes:x { \l__MOdiagram_tmpa_tl } \tl_if_in:NnF \l__MOdiagram_node_A_tl { . } { \tl_put_right:Nn \l__MOdiagram_node_A_tl { . east } } \tl_if_in:NnF \l__MOdiagram_node_B_tl { . } { \tl_put_right:Nn \l__MOdiagram_node_B_tl { . west } } \__MOdiagram_draw_connection:xxx { \tl_use:N \l__MOdiagram_lines_tl } { \tl_use:N \l__MOdiagram_node_A_tl } { \tl_use:N \l__MOdiagram_node_B_tl } } } } \NewDocumentCommand \__MOdiagram_detect_nodes:n { > { \SplitArgument { 1 } { & } } m } { \__MOdiagram_detect_nodes_aux_i:nn #1 } \cs_generate_variant:Nn \__MOdiagram_detect_nodes:n { x } \cs_new_protected:Npn \__MOdiagram_detect_nodes_aux_i:nn #1#2 { \tl_set:Nn \l__MOdiagram_node_A_tl { #1 } \tl_set:Nn \l__MOdiagram_node_B_tl { #2 } } \cs_new:Npn \__MOdiagram_draw_connection:nnn #1#2#3 { \draw[#1] (#2) -- (#3) ; } \cs_generate_variant:Nn \__MOdiagram_draw_connection:nnn { xxx } % --------------------------------------------------------------------------- % % orbital labels \prop_new:N \l__MOdiagram_orbital_label_prop \tl_set:Nn \l__MOdiagram_orbital_label_fontsize_tl { \small } \cs_new:Npn \__MOdiagram_orbital_label_set:n #1 { \keys_set:nn { MOdiagram / label } { #1 } } \cs_new_protected:Npn \__MOdiagram_get_orbital_label:n #1 { \tl_clear:N \l__MOdiagram_tmpa_tl \tl_clear:N \l__MOdiagram_tmpb_tl \prop_get:NnNT \l__MOdiagram_orbital_label_prop { #1 } \l__MOdiagram_tmpa_tl { \__MOdiagram_node:x { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } at ( #1 . south ) { \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl \tl_use:N \l__MOdiagram_tmpa_tl } ; } } \keys_define:nn { MOdiagram / label } { 1sleft .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { #1 } } , 1sright .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { #1 } } , 2sleft .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { #1 } } , 2sright .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { #1 } } , 2pxleft .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { #1 } } , 2pxright .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { #1 } } , 2pyleft .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { #1 } } , 2pyright .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { #1 } } , 2pzleft .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { #1 } } , 2pzright .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { #1 } } , 1sigma .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { #1 } } , 1sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { #1 } } , 2sigma .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { #1 } } , 2sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { #1 } } , 2psigma .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { #1 } } , 2psigma* .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { #1 } } , 2piy .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { #1 } } , 2piy* .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { #1 } } , 2piz .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { #1 } } , 2piz* .code:n = { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { #1 } } } \char_set_catcode_math_subscript:N \@ \cs_new_protected:Npn \__MOdiagram_set_labels: { \bool_if:NT \l__MOdiagram_AO_labels_bool { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { 1s } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { 1s } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { 2s } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { 2s } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { 2p$@x$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { 2p$@x$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { 2p$@y$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { 2p$@y$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { 2p$@z$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { 2p$@z$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { 1\textsigma$@s$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { 1\textsigma$^*@s$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { 2\textsigma$@s$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { 2\textsigma$^*@s$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { 2\textsigma$@x$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\textsigma$^*@x$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { 2\textpi$@y$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { 2\textpi$^*@y$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { 2\textpi$@z$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { 2\textpi$^*@z$ } } } \char_set_catcode_letter:N \@ % --------------------------------------------------------------------------- % % electron colours \prop_new:N \l__MOdiagram_electron_color_prop \tl_new:N \l__MOdiagram_electron_current_color_tl \cs_new:Npn \__MOdiagram_electron_color_set:n #1 { \keys_set:nn { MOdiagram / color } { #1 } } \cs_new_protected:Npn \__MOdiagram_get_electron_color:n #1 { \tl_clear:N \l__MOdiagram_tmpa_tl \tl_clear:N \l__MOdiagram_tmpb_tl \prop_get:NnNT \l__MOdiagram_electron_color_prop { #1 } \l__MOdiagram_tmpa_tl { \tl_set_eq:NN \l__MOdiagram_electron_current_color_tl \l__MOdiagram_tmpa_tl } } \keys_define:nn { MOdiagram / color } { 1sleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sleft } { #1 } } , 1sright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sright } { #1 } } , 2sleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sleft } { #1 } } , 2sright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sright } { #1 } } , 2pxleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxleft } { #1 } } , 2pxright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxright } { #1 } } , 2pyleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyleft } { #1 } } , 2pyright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyright } { #1 } } , 2pzleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzleft } { #1 } } , 2pzright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzright } { #1 } } , 1sigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma } { #1 } } , 1sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma* } { #1 } } , 2sigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma } { #1 } } , 2sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma* } { #1 } } , 2psigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma } { #1 } } , 2psigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma* } { #1 } } , 2piy .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy } { #1 } } , 2piy* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy* } { #1 } } , 2piz .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz } { #1 } } , 2piz* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz* } { #1 } } } % --------------------------------------------------------------------------- % % electron positions \prop_new:N \l__MOdiagram_electron_up_prop \cs_new:Npn \__MOdiagram_electron_up_set:n #1 { \keys_set:nn { MOdiagram / up-pos } { #1 } } \cs_new_protected:Npn \__MOdiagram_get_electron_up:n #1 { \tl_clear:N \l__MOdiagram_tmpa_tl \tl_clear:N \l__MOdiagram_tmpb_tl \prop_get:NnNT \l__MOdiagram_electron_up_prop { #1 } \l__MOdiagram_tmpa_tl { \tl_set_eq:NN \l__MOdiagram_AO_up_electron_tl \l__MOdiagram_tmpa_tl } } \keys_define:nn { MOdiagram / up-pos } { 1sleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sleft } { #1 } } , 1sright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sright } { #1 } } , 2sleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sleft } { #1 } } , 2sright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sright } { #1 } } , 2pxleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxleft } { #1 } } , 2pxright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxright } { #1 } } , 2pyleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyleft } { #1 } } , 2pyright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyright } { #1 } } , 2pzleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzleft } { #1 } } , 2pzright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzright } { #1 } } , 1sigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma } { #1 } } , 1sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma* } { #1 } } , 2sigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma } { #1 } } , 2sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma* } { #1 } } , 2psigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma } { #1 } } , 2psigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma* } { #1 } } , 2piy .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy } { #1 } } , 2piy* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy* } { #1 } } , 2piz .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz } { #1 } } , 2piz* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz* } { #1 } } } \prop_new:N \l__MOdiagram_electron_down_prop \cs_new:Npn \__MOdiagram_electron_down_set:n #1 { \keys_set:nn { MOdiagram / down-pos } { #1 } } \cs_new_protected:Npn \__MOdiagram_get_electron_down:n #1 { \tl_clear:N \l__MOdiagram_tmpa_tl \tl_clear:N \l__MOdiagram_tmpb_tl \prop_get:NnNT \l__MOdiagram_electron_down_prop { #1 } \l__MOdiagram_tmpa_tl { \tl_set_eq:NN \l__MOdiagram_AO_down_electron_tl \l__MOdiagram_tmpa_tl } } \keys_define:nn { MOdiagram / down-pos } { 1sleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sleft } { #1 } } , 1sright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sright } { #1 } } , 2sleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sleft } { #1 } } , 2sright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sright } { #1 } } , 2pxleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxleft } { #1 } } , 2pxright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxright } { #1 } } , 2pyleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyleft } { #1 } } , 2pyright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyright } { #1 } } , 2pzleft .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzleft } { #1 } } , 2pzright .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzright } { #1 } } , 1sigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma } { #1 } } , 1sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma* } { #1 } } , 2sigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma } { #1 } } , 2sigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma* } { #1 } } , 2psigma .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma } { #1 } } , 2psigma* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma* } { #1 } } , 2piy .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy } { #1 } } , 2piy* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy* } { #1 } } , 2piz .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz } { #1 } } , 2piz* .code:n = { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz* } { #1 } } } % --------------------------------------------------------------------------- % % energy axis \dim_new:N \l_energy_axis_dim \dim_set:Nn \l_energy_axis_dim { 0pt } \tl_new:N \l__MOdiagram_Eaxis_head_tl \tl_set:Nn \l__MOdiagram_Eaxis_head_tl { latex } \tl_new:N \l__MOdiagram_Eaxis_title_tl \bool_new:N \l__MOdiagram_Eaxis_title_bool \bool_set_false:N \l__MOdiagram_Eaxis_title_bool \NewDocumentCommand \__MOdiagram_EnergyAxis: { o } { \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / axis } { #1 } } \__MOdiagram_draw:f { - \tl_use:N \l__MOdiagram_Eaxis_head_tl } (\l_energy_axis_dim , \g__MOdiagram_min_energy_dim - 1cm ) -- (\l_energy_axis_dim , \g__MOdiagram_max_energy_dim + 1cm ) \bool_if:NT \l__MOdiagram_Eaxis_title_bool { node [ above ] { \tl_use:N \l__MOdiagram_Eaxis_title_tl } } ; } \keys_define:nn { MOdiagram / axis } { title .code:n = { \bool_set_true:N \l__MOdiagram_Eaxis_title_bool \tl_set:Nn \l__MOdiagram_Eaxis_title_tl { #1 } } , title .default:n = energy , head .tl_set:N = \l__MOdiagram_Eaxis_head_tl , head .default:n = > } % --------------------------------------------------------------------------- % % tikz helper functions \cs_new:Npn \__MOdiagram_node:n #1 { \node [ #1 ] } \cs_generate_variant:Nn \__MOdiagram_node:n { f,x } \cs_new:Npn \__MOdiagram_draw:n #1 { \draw [ #1 ] } \cs_generate_variant:Nn \__MOdiagram_draw:n { f } \cs_new:Npn \__MOdiagram_tikz:nn #1 { \tikz [ #1 ] } \cs_generate_variant:Nn \__MOdiagram_tikz:nn { fn,xn } \cs_new:Npn \__MOdiagram_tikzpicture:n #1 { \tikzpicture [ #1 ] } \cs_generate_variant:Nn \__MOdiagram_tikzpicture:n { f } \tex_endinput:D %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Version history 2011/09/25 version 0.1 - first upload to CTAN 2011/10/27 version 0.2 - \atom, \molecule, \AO, \EnergyAxis only defined within the MOdiagram environment - bugfix in energy splitting process - bugfix: wrong labelling of plain empty orbitals - different values for energy gain and loss possible - default values for the AO and MO; if empty values are used, the ";" and "," can be omitted - default node names for the arbitrary AOs - horizontal shift of electrons possible - customization of atom- and molecule names possible 2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % TODO - 3s, 3p , 3sMO , 3pMO , 4s , sp3 - energy axis: ticks? at orbital heights? - electron configuration - localisation for the energy axis title using the translator package - Default-Einheit (bislang cm) ändern können?