modiagram (13may14)

git-svn-id: svn://tug.org/texlive/trunk@34010 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 57 insertions, 30 deletions

diff --git a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
index 4712b6e7e81..c4cc34e7c7c 100644
--- a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
+++ b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
@@ -28,12 +28,12 @@
 % 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 }
+\RequirePackage{ expl3 , xparse , l3keys2e , tikz , chemgreek }
 \usetikzlibrary{calc,arrows}
 \ProvidesExplPackage
   {modiagram}
-  {2013/04/28}
-  {0.2c}
+  {2014/05/12}
+  {0.2d}
   {easy creation of molecular orbital diagrams}
 
 % --------------------------------------------------------------------------
@@ -203,11 +203,9 @@
 % 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 }
+    \fp_compare:nNnT { #2 } < { 0 }
       { \msg_error:nn { MOdiagram } { electron-placement } }
-    \fp_abs:N \l__MOdiagram_tmpa_fp
-    \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } > { 1 }
+    \fp_compare:nNnT { abs( #2 ) } > { 1 }
       { \msg_error:nn { MOdiagram } { electron-placement } }
     \bool_if:nTF { #1 }
       { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } }
@@ -1593,7 +1591,8 @@
     \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
+          { AO \int_use:N \g__MOdiagram_AO_name_int }
       }
       { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } }
     \IfNoValueF { #4 }
@@ -1616,12 +1615,20 @@
         \l__MOdiagram_AO_dim
       )
       {
-        \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_x_up_electron_bool }
+        \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 }
+        \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 }
@@ -1645,12 +1652,20 @@
             \l__MOdiagram_AO_dim
           )
           {
-            \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_y_up_electron_bool }
+            \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 }
+            \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 }
@@ -1659,6 +1674,7 @@
               { \tl_use:N \l__MOdiagram_AO_py_electron_tl }
               { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl }
           } ;
+        % `o' expansion doesn't seem to make sense here:
         \__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 )
@@ -1668,12 +1684,20 @@
             \l__MOdiagram_AO_dim
           )
           {
-            \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_z_up_electron_bool }
+            \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 }
+            \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 }
@@ -1682,7 +1706,8 @@
               { \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 }
+        \__MOdiagram_AO_get_orbital_z_label:o
+          { \tl_use:N \l__MOdiagram_AO_name_tl z }
       }
     \group_end:
   }
@@ -1806,16 +1831,16 @@
         \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$^*@z$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma }   { 1\chemsigma$@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* }  { 1\chemsigma$^*@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma }   { 2\chemsigma$@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* }  { 2\chemsigma$^*@s$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma }  { 2\chemsigma$@x$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\chemsigma$^*@x$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy }     { 2\chempi$@y$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* }    { 2\chempi$^*@y$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz }     { 2\chempi$@z$ }
+        \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* }    { 2\chempi$^*@z$ }
       }
   }
 \char_set_catcode_letter:N \@
@@ -2051,7 +2076,8 @@
 \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
@@ -2064,12 +2090,13 @@ Version history
                         - 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                       
+2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command
+2014/05/12 version 0.2d - fix: adapt to deprecated expl3 command
+                        - change dependency from `textgreek' to `chemgreek'
 
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% TODO
+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?
\ No newline at end of file
+- Default-Einheit (bislang cm) ändern können?