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-rw-r--r--Master/texmf-dist/tex/latex/modiagram/modiagram.sty127
1 files changed, 66 insertions, 61 deletions
diff --git a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
index 7a0834ff9d9..e3b73c16095 100644
--- a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
+++ b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
@@ -1,37 +1,40 @@
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% --------------------------------------------------------------------------- %
-% - MOdiagram - modiagram.sty - %
-% - easy creation of molecular orbital diagrams - %
-% --------------------------------------------------------------------------- %
-% - Clemens Niederberger - %
-% - 2012/01/23 - %
-% --------------------------------------------------------------------------- %
-% - 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 2011-2012 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_doc_de.tex, - %
-% - modiagram_doc_de.tex, README - %
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% --------------------------------------------------------------------------
+% 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} {2012/01/23} {0.2a} {easy creation of molecular orbital diagrams}
+\ProvidesExplPackage
+ {modiagram}
+ {2012/07/25}
+ {0.2b}
+ {easy creation of molecular orbital diagrams}
% --------------------------------------------------------------------------- %
% error messages
@@ -148,21 +151,26 @@
% 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_if_free:NT \dim_compare:cNcTF { \cs_generate_variant:Nn \dim_compare:nNnTF { cNcTF } }
+\cs_generate_variant:Nn \dim_compare:nNnTF { cNc }
\cs_new_nopar:Npn \MOdiagram_split_energy:NNN #1#2#3
{
- \dim_compare:cNcTF { l_MOdiagram_atom_left_#1_dim } < { l_MOdiagram_atom_right_#1_dim }
+ \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_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_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_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_set_eq:Nc \l_MOdiagram_energy_loss_dim
+ { l_MOdiagram_atom_left_#1_dim }
\dim_add:Nn \l_MOdiagram_energy_loss_dim { #3 }
}
}
@@ -171,11 +179,11 @@
% position the spin-up/spin-down el:
\cs_new_nopar:Npn \MOdiagram_AO_place_electron:nn #1#2
{
- \fp_set:Nn \l_tmpa_tl { #2 }
- \fp_compare:nNnT { \l_tmpa_tl } < { 0 }
+ \fp_set:Nn \l_tmpa_fp { #2 }
+ \fp_compare:nNnT { \l_tmpa_fp } < { 0 }
{ \msg_error:nn { MOdiagram } { electron-placement } }
- \fp_abs:N \l_tmpa_tl
- \fp_compare:nNnT { \l_tmpa_tl } > { 1 }
+ \fp_abs:N \l_tmpa_fp
+ \fp_compare:nNnT { \l_tmpa_fp } > { 1 }
{ \msg_error:nn { MOdiagram } { electron-placement } }
\bool_if:nTF { #1 }
{ \tl_set:Nn \l_MOdiagram_AO_down_electron_tl { #2 } }
@@ -185,23 +193,19 @@
\cs_new_nopar:Npn \MOdiagram_AO_place_electrons:n #1
{
- \fp_set:Nn \l_tmpa_tl { 1 }
- \fp_sub:Nn \l_tmpa_tl { #1 }
- \fp_mul:Nn \l_tmpa_tl { .5 }
- \MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l_tmpa_tl }
- \fp_set:Nn \l_tmpa_tl { 1 }
- \fp_add:Nn \l_tmpa_tl { #1 }
- \fp_mul:Nn \l_tmpa_tl { .5 }
- \MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l_tmpa_tl }
+ \fp_set:Nn \l_tmpa_fp { .5 * ( 1 - #1 ) }
+ \MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l_tmpa_fp }
+ \fp_set:Nn \l_tmpa_fp { .5 * ( 1 + #1 ) }
+ \MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l_tmpa_fp }
}
% place the right atom
\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 }
+ \fp_set_from_dim:Nn \l_tmpa_fp { #1 }
+ \fp_mul:Nn \l_tmpa_fp { .5 }
\dim_set:Nn \l_MOdiagram_molecule_position_dim
- { \fp_to_dim:N \l_tmpa_tl + \l_MOdiagram_left_atom_position_dim }
+ { \fp_to_dim:N \l_tmpa_fp + \l_MOdiagram_left_atom_position_dim }
}
\cs_generate_variant:Nn \MOdiagram_molecule_position:n { f }
@@ -265,7 +269,8 @@
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 } } ,
+ 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
}
@@ -580,18 +585,18 @@
% place the x, y, and z orbitals
\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_set_from_dim:Nn \l_tmpa_fp { \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_fp { #1 }
+ \dim_gset:Nn \l_MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l_tmpa_fp }
}
{
- \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_fp { #2 }
+ \dim_gset:Nn \l_MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l_tmpa_fp }
}
{
- \fp_mul:Nn \l_tmpa_tl { #3 }
- \dim_gset:Nn \l_MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l_tmpa_tl }
+ \fp_mul:Nn \l_tmpa_fp { #3 }
+ \dim_gset:Nn \l_MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l_tmpa_fp }
}
}