'Create MO Cube' does not work when the molecule has no associated file. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@440 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/commands.rb b/Scripts/commands.rb
index 3485850..8ab0eae 100755 (executable)
--- a/Scripts/commands.rb
+++ b/Scripts/commands.rb
@@ -191,6 +191,8 @@ end_of_header
                  item(:textfield, :width=>100, :height=>20, :tag=>"stepz", :value=>grid[6].to_s)))
        }
        if hash[:status] == 0
+         path = self.path || self.name
+         dir = self.dir || Dir.pwd
          origin = Vector3D[hash["originx"], hash["originy"], hash["originz"]]
          dx = hash["deltax"]
          dy = hash["deltay"]
@@ -198,16 +200,16 @@ end_of_header
          nx = hash["stepx"]
          ny = hash["stepy"]
          nz = hash["stepz"]
-         basename = File.basename(self.path, ".*")
+         basename = File.basename(path, ".*")
          filenames = []
          mo_type = self.mo_type
          mos.each { |n|
            fname1 = fname2 = nil
            alpha = (mo_type != "UHF" ? "" : "alpha ")
                a = (mo_type != "UHF" ? "" : "a")
-           fname1 = Dialog.save_panel("Cube file name for #{alpha}MO #{n}", self.dir, basename + "_#{n}#{a}.cube", "Gaussian cube file (*.cube)|*.cube")
+           fname1 = Dialog.save_panel("Cube file name for #{alpha}MO #{n}", dir, basename + "_#{n}#{a}.cube", "Gaussian cube file (*.cube)|*.cube")
                if (mo_type == "UHF")
-                 fname2 = Dialog.save_panel("Cube file name for beta MO #{n}", self.dir, basename + "_#{n}b.cube", "Gaussian cube file (*.cube)|*.cube")
+                 fname2 = Dialog.save_panel("Cube file name for beta MO #{n}", dir, basename + "_#{n}b.cube", "Gaussian cube file (*.cube)|*.cube")
                end
                filenames.push([n, fname1, fname2])
          }