From 01676138b054f69c805f47d0fead7b078b68cb36 Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Tue, 27 Sep 2011 00:26:06 +0000 Subject: new package modiagram (26sep11) git-svn-id: svn://tug.org/texlive/trunk@24106 c570f23f-e606-0410-a88d-b1316a301751 --- .../texmf-dist/tex/latex/modiagram/modiagram.sty | 1294 ++++++++++++++++++++ 1 file changed, 1294 insertions(+) create mode 100644 Master/texmf-dist/tex/latex/modiagram/modiagram.sty (limited to 'Master/texmf-dist/tex/latex/modiagram') diff --git a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty new file mode 100644 index 00000000000..d3db03f942b --- /dev/null +++ b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty @@ -0,0 +1,1294 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% --------------------------------------------------------------------------- % +% - MOdiagram - modiagram.sty - % +% - easy creation of molecular orbital diagrams - % +% --------------------------------------------------------------------------- % +% - Clemens Niederberger - % +% - 2011/09/25 - % +% --------------------------------------------------------------------------- % +% - http://www.mychemistry.eu/ - % +% - contact@mychemistry.eu - % +% --------------------------------------------------------------------------- % +% - If you have any ideas, questions, suggestions or bugs to report, please - % +% - feel free to contact me. - % +% --------------------------------------------------------------------------- % +% - Copyright 2011 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_doc_de.tex, - % +% - modiagram_doc_de.tex, README - % +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\RequirePackage{ expl3 , xparse , l3keys2e , tikz , textgreek , amsmath } +\usetikzlibrary{calc,arrows} +\ProvidesExplPackage {modiagram} {2011/09/25} {0.1} {easy creation of molecular orbital diagrams} + +% --------------------------------------------------------------------------- % +% 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: . + } + +% --------------------------------------------------------------------------- % +% main environment +\NewDocumentEnvironment { MOdiagram } { o g } + { + \dim_gzero:N \g_MOdiagram_min_energy_dim + \dim_gzero:N \g_MOdiagram_max_energy_dim + \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / diagram } { #1 } } + \MOdiagram_set_labels: + \MOdiagram_tikzpicture:n { } + } + { + \bool_if:NT \l_MOdiagram_names_bool + { + \MOdiagram_node:n { below } + at + ( + \l_MOdiagram_left_atom_position_dim , + \g_MOdiagram_min_energy_dim - 1cm + ) + { \smash[b] { \tl_use:N \l_MOdiagram_atom_left_name_tl } } ; + \MOdiagram_node:n { below } + at + ( + \l_MOdiagram_molecule_position_dim , + \g_MOdiagram_min_energy_dim - 1cm + ) + { \smash[b] { \tl_use:N \l_MOdiagram_molecule_name_tl } } ; + \MOdiagram_node:n { below } + at + ( + \l_MOdiagram_left_atom_position_dim + + \l_MOdiagram_inter_atom_distance_dim , + \g_MOdiagram_min_energy_dim - 1cm + ) + { \smash[b] { \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_fancy_bool +\bool_new:N \l_MOdiagram_AO_labels_bool +\bool_new:N \l_MOdiagram_names_bool + +\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 } + +\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 + +\cs_new_nopar:Npn \MOdiagram_energy_range:N #1 + { + \dim_set:Nn \l_tmpa_dim { #1 } + \dim_compare:nT { \l_tmpa_dim < \g_MOdiagram_min_energy_dim } + { \dim_gset_eq:NN \g_MOdiagram_min_energy_dim \l_tmpa_dim } + \dim_compare:nT { \l_tmpa_dim > \g_MOdiagram_max_energy_dim } + { \dim_gset_eq:NN \g_MOdiagram_max_energy_dim \l_tmpa_dim } + } +\cs_generate_variant:Nn \MOdiagram_energy_range:N { n } + +\cs_new_nopar:Npn \MOdiagram_molecule_position:n #1 + { + \fp_set_from_dim:Nn \l_tmpa_tl { #1 } + \fp_mul:Nn \l_tmpa_tl { .5 } + \dim_set:Nn \l_MOdiagram_molecule_position_dim + { \fp_to_dim:N \l_tmpa_tl + \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 } + +\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_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_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_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_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 , + labels .bool_set:N = \l_MOdiagram_AO_labels_bool , + names .bool_set:N = \l_MOdiagram_names_bool , + labels-fs .tl_set:N = \l_MOdiagram_orbital_label_fontsize_tl , + labels-style .tl_set:N = \l_MOdiagram_orbital_label_style_tl + } + +% --------------------------------------------------------------------------- % +% setup command +\NewDocumentCommand \MOsetup { m } + { \keys_set:nn { MOdiagram / diagram } { #1 } \tex_unskip:D } + +% --------------------------------------------------------------------------- % +% 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 \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 + +\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 + +\keys_define:nn { MOdiagram / atom } + { + 1s .code:n = { \MOdiagram_one_s_set:n #1 \q_stop } , + 2s .code:n = { \MOdiagram_two_s_set:n #1 \q_stop } , + 2p .code:n = { \MOdiagram_two_p_set:n #1 \q_stop } , + color .code:n = { \MOdiagram_electron_color_set:n { #1 } } , + label .code:n = { \MOdiagram_orbital_label_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 + +\cs_new_nopar:Npn \MOdiagram_one_s_set:n #1;#2 \q_stop + { + \bool_set_true:N \l_MOdiagram_atom_one_s_bool + \dim_set:Nn \l_MOdiagram_atom_one_s_dim { #1 cm } + \tl_set:Nn \l_MOdiagram_AO_one_s_electron_tl { #2 } + } + +\cs_new_nopar: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_color:n { 1sright } } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_one_s_electron_tl } + { \tl_use:N \l_tmpb_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 + +\cs_new_nopar:Npn \MOdiagram_two_s_set:n #1;#2 \q_stop + { + \bool_set_true:N \l_MOdiagram_atom_two_s_bool + \dim_set:Nn \l_MOdiagram_atom_two_s_dim { #1 cm } + \tl_set:Nn \l_MOdiagram_AO_two_s_electron_tl { #2 } + } + +\cs_new_nopar: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_color:n { 2sright } } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_two_s_electron_tl } + { \tl_use:N \l_tmpb_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 + +\cs_new_nopar:Npn \MOdiagram_two_p_set:n #1;#2,#3,#4 \q_stop + { + \bool_set_true:N \l_MOdiagram_atom_two_p_bool + \dim_set:Nn \l_MOdiagram_atom_two_p_dim { #1 cm } + \tl_set:Nn \l_MOdiagram_AO_two_px_electron_tl { #2 } + \tl_set:Nn \l_MOdiagram_AO_two_py_electron_tl { #3 } + \tl_set:Nn \l_MOdiagram_AO_two_pz_electron_tl { #4 } + } + +\cs_new_nopar:Npn \MOdiagram_p_orbitals_shift:nnn #1#2#3 + { + \fp_set_from_dim:Nn \l_tmpa_tl { \l_MOdiagram_AO_width_dim } + { + \fp_mul:Nn \l_tmpa_tl { #1 } + \dim_gset:Nn \l_MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l_tmpa_tl } + } + { + \fp_mul:Nn \l_tmpa_tl { #2 } + \dim_gset:Nn \l_MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l_tmpa_tl } + } + { + \fp_mul:Nn \l_tmpa_tl { #3 } + \dim_gset:Nn \l_MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l_tmpa_tl } + } + } + +\cs_new_nopar: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_color:n { 2pz right } } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_two_pz_electron_tl } + { \tl_use:N \l_tmpb_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_color:n { 2py right } } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_two_py_electron_tl } + { \tl_use:N \l_tmpb_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_color:n { 2px right } } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_two_px_electron_tl } + { \tl_use:N \l_tmpb_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 \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 } } + } + +\keys_define:nn { MOdiagram / molecule } + { + 1sMO .code:n = { \MOdiagram_one_mo_s_set:n #1 \q_stop } , + 2sMO .code:n = { \MOdiagram_two_mo_s_set:n #1 \q_stop } , + 2pMO .code:n = { \MOdiagram_two_mo_p_set:n #1 \q_stop } , + color .code:n = { \MOdiagram_electron_color_set:n { #1 } } , + label .code:n = { \MOdiagram_orbital_label_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 + +\cs_new_nopar:Npn \MOdiagram_one_mo_s_set:n #1;#2,#3 \q_stop + { + \bool_set_true:N \l_MOdiagram_molecule_one_mo_s_bool + \tl_set:Nn \l_MOdiagram_MO_one_sigma_s_electron_tl { #2 } + \tl_set:Nn \l_MOdiagram_MO_one_sigmas_s_electron_tl { #3 } + \dim_set:Nn \l_MOdiagram_molecule_one_sigma_dim { #1 cm } + } + +\cs_new_nopar: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_energy_range:n + { + \l_MOdiagram_atom_left_one_s_dim + - \l_MOdiagram_molecule_one_sigma_dim + } + \MOdiagram_energy_range:n + { + \l_MOdiagram_atom_right_one_s_dim + + \l_MOdiagram_molecule_one_sigma_dim + } + \MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (1sigma) + at + ( + \l_MOdiagram_molecule_position_dim , + \l_MOdiagram_atom_left_one_s_dim + - \l_MOdiagram_molecule_one_sigma_dim + ) + { + \MOdiagram_get_electron_color:n { 1sigma } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_one_sigma_s_electron_tl } + { \tl_use:N \l_tmpb_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_atom_right_one_s_dim + + \l_MOdiagram_molecule_one_sigma_dim + ) + { + \MOdiagram_get_electron_color:n { 1sigma* } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_one_sigmas_s_electron_tl } + { \tl_use:N \l_tmpb_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 + +\cs_new_nopar:Npn \MOdiagram_two_mo_s_set:n #1;#2,#3 \q_stop + { + \bool_set_true:N \l_MOdiagram_molecule_two_mo_s_bool + \tl_set:Nn \l_MOdiagram_MO_two_sigma_s_electron_tl { #2 } + \tl_set:Nn \l_MOdiagram_MO_two_sigmas_s_electron_tl { #3 } + \dim_set:Nn \l_MOdiagram_molecule_two_sigma_dim { #1 cm } + } + +\cs_new_nopar: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_energy_range:n + { + \l_MOdiagram_atom_left_two_s_dim + - \l_MOdiagram_molecule_two_sigma_dim + } + \MOdiagram_energy_range:n + { + \l_MOdiagram_atom_right_two_s_dim + + \l_MOdiagram_molecule_two_sigma_dim + } + \MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2sigma) + at + ( + \l_MOdiagram_molecule_position_dim , + \l_MOdiagram_atom_left_two_s_dim + - \l_MOdiagram_molecule_two_sigma_dim + ) + { + \MOdiagram_get_electron_color:n { 2sigma } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_sigma_s_electron_tl } + { \tl_use:N \l_tmpb_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_atom_right_two_s_dim + + \l_MOdiagram_molecule_two_sigma_dim + ) + { + \MOdiagram_get_electron_color:n { 2sigma* } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_sigmas_s_electron_tl } + { \tl_use:N \l_tmpb_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) ; + } + } + +% --------------------------------------------------------------------------- % +% 2sigma orbitals +\dim_new:N \l_MOdiagram_molecule_two_psigma_dim +\dim_new:N \l_MOdiagram_molecule_two_ppi_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 + +\cs_new_nopar:Npn \MOdiagram_two_mo_p_set:n #1,#2;#3,#4,#5,#6,#7,#8 \q_stop + { + \bool_set_true:N \l_MOdiagram_molecule_two_mo_p_bool + \tl_set:Nn \l_MOdiagram_MO_two_sigma_p_electron_tl { #3 } + \tl_set:Nn \l_MOdiagram_MO_two_sigmas_p_electron_tl { #8 } + \tl_set:Nn \l_MOdiagram_MO_two_piy_p_electron_tl { #4 } + \tl_set:Nn \l_MOdiagram_MO_two_piys_p_electron_tl { #6 } + \tl_set:Nn \l_MOdiagram_MO_two_piz_p_electron_tl { #5 } + \tl_set:Nn \l_MOdiagram_MO_two_pizs_p_electron_tl { #7 } + \dim_set:Nn \l_MOdiagram_molecule_two_psigma_dim { #1 cm } + \dim_set:Nn \l_MOdiagram_molecule_two_ppi_dim { #2 cm } + } + +\cs_new_nopar: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_energy_range:n + { + \l_MOdiagram_atom_left_two_p_dim + - \l_MOdiagram_molecule_two_psigma_dim + } + \MOdiagram_energy_range:n + { + \l_MOdiagram_atom_right_two_p_dim + + \l_MOdiagram_molecule_two_psigma_dim + } + \MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2psigma) + at + ( + \l_MOdiagram_molecule_position_dim , + \l_MOdiagram_atom_left_two_p_dim + - \l_MOdiagram_molecule_two_psigma_dim + ) + { + \MOdiagram_get_electron_color:n { 2psigma } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_sigma_p_electron_tl } + { \tl_use:N \l_tmpb_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_atom_right_two_p_dim + + \l_MOdiagram_molecule_two_psigma_dim + ) + { + \MOdiagram_get_electron_color:n { 2psigma* } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_sigmas_p_electron_tl } + { \tl_use:N \l_tmpb_tl } + } ; + \MOdiagram_get_orbital_label:n { 2psigma* } + \MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2piy) + at + ( + \l_MOdiagram_molecule_position_dim - \l_MOdiagram_AO_width_dim , + \l_MOdiagram_atom_left_two_p_dim + - \l_MOdiagram_molecule_two_ppi_dim + ) + { + \MOdiagram_get_electron_color:n { 2piy } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_piy_p_electron_tl } + { \tl_use:N \l_tmpb_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_atom_right_two_p_dim + + \l_MOdiagram_molecule_two_ppi_dim + ) + { + \MOdiagram_get_electron_color:n { 2piy* } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_piys_p_electron_tl } + { \tl_use:N \l_tmpb_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_atom_left_two_p_dim + - \l_MOdiagram_molecule_two_ppi_dim + ) + { + \MOdiagram_get_electron_color:n { 2piz } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_piz_p_electron_tl } + { \tl_use:N \l_tmpb_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_atom_right_two_p_dim + + \l_MOdiagram_molecule_two_ppi_dim + ) + { + \MOdiagram_get_electron_color:n { 2piz* } + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_MO_two_pizs_p_electron_tl } + { \tl_use:N \l_tmpb_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_nopar: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) ; + } + \MOdiagram_node:x + { + inner~sep = 0 , + \bool_if:NT \l_MOdiagram_AO_square_bool { draw } , + minimum~size = + \bool_if:NTF \l_MOdiagram_AO_square_bool + { 2pt+\l_MOdiagram_AO_width_dim } { 0 } , + \bool_if:NT \l_MOdiagram_AO_round_bool + { rounded~corners=2pt } + } + at (.5*\l_MOdiagram_AO_width_dim+1pt,0) + { + \tikz + { + \bool_if:NF \l_MOdiagram_AO_square_bool + { \draw (0,0) -- ++(\l_MOdiagram_AO_width_dim,0) ; } + \tl_set:Nn \l_tmpa_tl { #1 } + \tl_remove_all:Nn \l_tmpa_tl { ~ } + \prg_case_str:onn { \l_tmpa_tl } + { + { up } + { + \MOdiagram_draw:f + { -left~to,semithick , \l_MOdiagram_electron_color_tl } + (.4*\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 } + (.6*\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 } + (.4*\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 } + (.6*\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_nopar: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_nopar: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_name_tl + +\bool_new:N \l_MOdiagram_AO_p_bool +\bool_new:N \l_MOdiagram_AO_left_bool + +\cs_new_nopar:Npn \MOdiagram_AO_s_set:n #1;#2 \q_stop + { + \dim_set:Nn \l_MOdiagram_AO_dim { #1 cm } + \tl_set:Nn \l_MOdiagram_AO_px_electron_tl { #2 } + } + +\cs_new_nopar:Npn \MOdiagram_AO_p_set:n #1;#2,#3,#4 \q_stop + { + \dim_set:Nn \l_MOdiagram_AO_dim { #1 cm } + \tl_set:Nn \l_MOdiagram_AO_px_electron_tl { #2 } + \tl_set:Nn \l_MOdiagram_AO_py_electron_tl { #3 } + \tl_set:Nn \l_MOdiagram_AO_pz_electron_tl { #4 } + } + +\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 } + } + +% AO[](){}{} +\NewDocumentCommand \AO { o D(){0cm} m m } + { + \IfNoValueF { #1 } { \tl_set:Nn \l_MOdiagram_AO_name_tl { #1 } } + \keys_set:nn { MOdiagram / AO } { type = #3 } + \bool_if:NTF \l_MOdiagram_AO_p_bool + { \MOdiagram_AO_p_set:n #4 \q_stop } + { \MOdiagram_AO_s_set:n #4 \q_stop } + \dim_set:Nn \l_MOdiagram_AO_position_dim { #2 } +% \fp_set_from_dim:Nn \l_tmpa_tl { \l_MOdiagram_AO_width_dim } + \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 + ) + { + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_px_electron_tl } + { } + } ; + % TODO get & set label + \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 + ) + { + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_py_electron_tl } + { } + } ; + % TODO get & set label + \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 + ) + { + \MOdiagram_AO:ff + { \tl_use:N \l_MOdiagram_AO_pz_electron_tl } + { } + } ; + % TODO get & set label + } + } + +% --------------------------------------------------------------------------- % +\NewDocumentCommand \AOinline { o m } + { + \group_begin: + \IfNoValueTF { #1 } + { ~ \MOsetup { style=square,AO-width=8pt } } + { ~ \MOsetup { style=square,AO-width=8pt , #1 } } + \begin{MOdiagram} + \AO{s}{0;#2} + \end{MOdiagram} + \group_end: + } + +% --------------------------------------------------------------------------- % +% connect arbitrary AOs / MOs +\NewDocumentCommand \connect { m } + { + \clist_map_variable:nNn { #1 } \l_tmpa_tl + { + \tl_remove_all:Nn \l_tmpa_tl { ~ } + \tl_if_blank:VF \l_tmpa_tl + { + \MOdiagram_detect_nodes:x { \l_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_nopar: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_nopar: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_nopar:Npn \MOdiagram_orbital_label_set:n #1 + { \keys_set:nn { MOdiagram / label } { #1 } } + +\cs_new_nopar:Npn \MOdiagram_get_orbital_label:n #1 + { + \tl_clear:N \l_tmpa_tl + \tl_clear:N \l_tmpb_tl + \prop_get:NnNT \l_MOdiagram_orbital_label_prop { #1 } \l_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_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_nopar: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 + +\cs_new_nopar:Npn \MOdiagram_electron_color_set:n #1 + { \keys_set:nn { MOdiagram / color } { #1 } } + +\cs_new_nopar:Npn \MOdiagram_get_electron_color:n #1 + { + \tl_clear:N \l_tmpa_tl + \tl_clear:N \l_tmpb_tl + \prop_get:NnNT \l_MOdiagram_electron_color_prop { #1 } \l_tmpa_tl + { \tl_set_eq:NN \l_tmpb_tl \l_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 } } + } + +% --------------------------------------------------------------------------- % +% 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 \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_nopar:Npn \MOdiagram_node:n #1 + { \node [ #1 ] } +\cs_generate_variant:Nn \MOdiagram_node:n { f,x } + +\cs_new_nopar:Npn \MOdiagram_draw:n #1 + { \draw [ #1 ] } +\cs_generate_variant:Nn \MOdiagram_draw:n { f } + +\cs_new_nopar:Npn \MOdiagram_tikz:nn #1 + { \tikz [ #1 ] } +\cs_generate_variant:Nn \MOdiagram_tikz:nn { fn,xn } + +\cs_new_nopar: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 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% TODO +- 3s, 3p , 3sMO , 3pMO , 4s , sp3 +- Farbe und Label der \AO setzen können +- key shift analog zu color und label, mit dem eine horizontale Verschiebung + der el möglich ist. +- energy axis: ticks? at orbital heights? \ No newline at end of file -- cgit v1.2.3