Changeset 2858 for trunk/imports/G2phase.py

Timestamp:

Jun 5, 2017 9:12:03 PM (6 years ago)

Author:

vondreele

Message:

fix Pawley restraint problem
force skip of disordered residues in pdb reader - can't handle them in G2
small cleanup in SVD stuff

File:

• trunk/imports/G2phase.py (modified) (1 diff)

trunk/imports/G2phase.py

@@ -130 +130 @@
                     S[12:17].strip(),Type.strip().capitalize(),'',XYZ[0],XYZ[1],XYZ[2],
                     float(S[55:61]),SytSym,Mult,'I',Uiso,0,0,0,0,0,0]
-                Atom.append(ran.randint(0,sys.maxint))
-                Atoms.append(Atom)
+                if S[16] in [' ','A']:      #remove disorered residues - can't handle them just now
+                    Atom[3] = Atom[3][:3]
+                    Atom.append(ran.randint(0,sys.maxint))
+                    Atoms.append(Atom)
             elif 'ANISOU' in S[:6]:
                 Uij = S[30:72].split()