Changeset 4400 for trunk/GSASIIdataGUI.py

Timestamp:

Apr 13, 2020 5:06:27 PM (3 years ago)

Author:

vondreele

Message:

add rigid body save to make new pdb file with properly named atoms - needed for fullrmc
implement use of pdbparser (part of fullrmc) to prepare amorphous big box models from isolated molecules.

File:

• trunk/GSASIIdataGUI.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -5323 +5323 @@
         # Rigid bodies
         G2G.Define_wxId('wxID_RIGIDBODYADD', 'wxID_DRAWDEFINERB', 'wxID_RIGIDBODYIMPORT', 'wxID_RESIDUETORSSEQ',
-            'wxID_VECTORBODYADD')        
+            'wxID_VECTORBODYADD', 'wxID_RIGIDBODYSAVE',)        
         self.RigidBodyMenu = wx.MenuBar()
         self.PrefillDataMenu(self.RigidBodyMenu)
         self.ResidueRBMenu = wx.Menu(title='')
         self.ResidueRBMenu.Append(G2G.wxID_RIGIDBODYIMPORT,'Import XYZ','Import rigid body XYZ from file')
+        self.ResidueRBMenu.Append(G2G.wxID_RIGIDBODYSAVE,'Save PDB','Save rigid body to PDB file')        
         self.ResidueRBMenu.Append(G2G.wxID_RESIDUETORSSEQ,'Define sequence','Define torsion sequence')
         self.ResidueRBMenu.Append(G2G.wxID_RIGIDBODYADD,'Import residues','Import residue rigid bodies from macro file')