Changeset 2840 for trunk/imports/G2phase.py

Timestamp:

May 27, 2017 11:20:45 AM (6 years ago)

Author:

vondreele

Message:

fix PDB importer & reimport atoms
rework RB GUI - now shows just one residue at a time & structure plot follows selection
also RB parameter changes show on structure drawing
add protein validator - not complete
remove commented out dead code from GSAIIgrid
fix bug if cancel of macro restraints selection

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]
-                S = file.readline()
-                line += 1
-                if 'ANISOU' in S[:6]:
-                    Uij = S[30:72].split()
-                    Uij = [float(Uij[0])/10000.,float(Uij[1])/10000.,float(Uij[2])/10000.,
-                        float(Uij[3])/10000.,float(Uij[4])/10000.,float(Uij[5])/10000.]
-                    Atom = Atom[:14]+Uij
-                    Atom[12] = 'A'
                 Atom.append(ran.randint(0,sys.maxint))
                 Atoms.append(Atom)
+            elif 'ANISOU' in S[:6]:
+                Uij = S[30:72].split()
+                Uij = [float(Uij[0])/10000.,float(Uij[1])/10000.,float(Uij[2])/10000.,
+                    float(Uij[3])/10000.,float(Uij[4])/10000.,float(Uij[5])/10000.]
+                Atoms[-1] = Atoms[-1][:14]+Uij
+                Atoms[-1][12] = 'A'
+                Atoms[-1].append(ran.randint(0,sys.maxint))
             S = file.readline()
             line += 1