modiagram (26jul12)

git-svn-id: svn://tug.org/texlive/trunk@27173 c570f23f-e606-0410-a88d-b1316a301751

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 }
     }
   }