Source Code for Module generic_fns.vmd

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2003, 2004 Edward d'Auvergne                                  # 
 4  #                                                                             # 
 5  # This file is part of the program relax.                                     # 
 6  #                                                                             # 
 7  # relax is free software; you can redistribute it and/or modify               # 
 8  # it under the terms of the GNU General Public License as published by        # 
 9  # the Free Software Foundation; either version 2 of the License, or           # 
10  # (at your option) any later version.                                         # 
11  #                                                                             # 
12  # relax is distributed in the hope that it will be useful,                    # 
13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
15  # GNU General Public License for more details.                                # 
16  #                                                                             # 
17  # You should have received a copy of the GNU General Public License           # 
18  # along with relax; if not, write to the Free Software                        # 
19  # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA   # 
20  #                                                                             # 
21  ############################################################################### 
22   
23  from Scientific.Visualization import VMD 
24   
25   
26 -class Vmd: 
27 -    def __init__(self, relax): 
28          """Class containing the functions for viewing molecules.""" 
29   
30          self.relax = relax 
31   
32   
33 -    def view(self, run): 
34          """Function for viewing the collection of molecules using VMD.""" 
35   
36          # Test if the PDB file has been loaded. 
37          if not self.relax.data.pdb.has_key(run): 
38              raise RelaxNoPdbError, run 
39   
40          # Create an empty scene. 
41          self.relax.data.vmd_scene = VMD.Scene() 
42   
43          # Add the molecules to the scene. 
44          for i in xrange(len(self.relax.data.pdb[run].structures)): 
45              self.relax.data.vmd_scene.addObject(VMD.Molecules(self.relax.data.pdb[run].structures[i])) 
46   
47          # View the scene. 
48          self.relax.data.vmd_scene.view() 
49