Show MO surface dialog now has 'Create Cube' button.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@603 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/commands.rb b/Scripts/commands.rb
index 5fdfa1a..6491284 100755 (executable)
--- a/Scripts/commands.rb
+++ b/Scripts/commands.rb
@@ -459,11 +459,19 @@ class Molecule
                  idx = 0
                  mol.set_mo_coefficients(0, 0.0, coeffs)
                end
-               mol.create_surface(idx, :npoints=>grid, :color=>color, :thres=>thres, :expand=>expand, :color0=>color0)
-               mol.show_surface
-               on_action.call(it)
-               surface_dialog_attr["hidden"] = 0
-               on_update_attr.call
+               if it[:tag] == "create_cube"
+                 basename = File.basename(mol.path || mol.name, ".*")
+             fname1 = Dialog.save_panel("Cube file name", mol.dir || Dir.pwd, basename + ".cube", "Gaussian cube file (*.cube)|*.cube")
+                 if fname1
+                   mol.cubegen(fname1, idx, grid, true)
+                 end
+               else
+                 mol.create_surface(idx, :npoints=>grid, :color=>color, :thres=>thres, :expand=>expand, :color0=>color0)
+                 mol.show_surface
+                 on_action.call(it)
+                 surface_dialog_attr["hidden"] = 0
+                 on_update_attr.call
+               end
          }
          layout(1,
            layout(2,
@@ -507,6 +515,7 @@ class Molecule
                        end
                        on_update_attr.call
                        } ),
+                 item(:button, :tag=>"create_cube", :title=>"Create Cube", :action=>on_update),
                  :flex=>[0,1,0,0,0,0]),
                :flex=>[0,0,0,0,1,1]
          )