Description of JANPA orbitals is improved (distinction between LP and core)

[molby/Molby.git] / Scripts / commands.rb

diff --git a/Scripts/commands.rb b/Scripts/commands.rb
index 6acd6f7..4e1b6d0 100755 (executable)
--- a/Scripts/commands.rb
+++ b/Scripts/commands.rb
@@ -373,7 +373,7 @@ class Molecule
          ncomps = mol.get_mo_info(:ncomps)
          mo_index = 1
          mo_ao = nil
-         coltable = [[0,0,1], [1,0,0], [0,1,0], [1,1,0], [0,1,1], [1,0,1], [0,0,0]]
+         coltable = [[0,0,1], [1,0,0], [0,1,0], [1,1,0], [0,1,1], [1,0,1], [0,0,0], [1,1,1]]
          mo_ao_items = ["Molecular Orbitals", "Atomic Orbitals"]
          mo_ao_keys = ["MO", "AO"]
       if (nbo = mol.instance_eval { @nbo }) != nil
@@ -516,7 +516,14 @@ class Molecule
                  end
                else
                  mo_index = mo
-                 occ_new = occ
+      occ_new = occ
+      if mo_menu[mo]
+        if mo_menu[mo] =~ /(\(ryd?)|(\(NB)|(\*)/
+          occ_new = 0
+        else
+          occ_new = 1
+        end
+      end
                end
                coeffs = nil
                if occ_new != occ
@@ -578,7 +585,7 @@ class Molecule
                  end
                  it0 = item_with_tag("mo")
                  it0[:subitems] = mo_menu
-                 it0[:value] = 0
+      #it0[:value] = 0   #  Keep the mo number invariant
                  h["mo"] = nil  # "Update" button is forced to be enabled
                  on_mo_action.call(it0)
                end
@@ -631,7 +638,7 @@ class Molecule
              item(:popup, :tag=>"mo", :subitems=>mo_menu, :action=>on_mo_action)),
                layout(4,
                  item(:text, :title=>"Color"),
-                 item(:popup, :tag=>"color", :subitems=>["blue", "red", "green", "yellow", "cyan", "magenta", "black"], :action=>on_action),
+                 item(:popup, :tag=>"color", :subitems=>["blue", "red", "green", "yellow", "cyan", "magenta", "black", "white"], :action=>on_action),
                  item(:text, :title=>"Opacity"),
                  item(:textfield, :tag=>"opacity", :width=>80, :value=>"0.8", :action=>on_action),
                  item(:text, :title=>"Threshold"),