Changeset 3239 for trunk/imports/G2phase.py

Timestamp:

Jan 23, 2018 9:51:03 AM (4 years ago)

Author:

vondreele

Message:

implement use of 2-site disordered amino acid residues in proteins:
1.read disordered residues from PDB files - atoms are interleaved in disordered residues
2.draw disordered residues with no "cross" bonds
3.apply residue rigid body to each disordered residue - makes RB entry for each
4.create restraints for disordered residues - bonds, angles, planes, chiral volumes, torsions & Ramachandran restraints

File:

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

trunk/imports/G2phase.py

@@ -138 +138 @@
                     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]
-                if S[16] in [' ','A']:      #remove disorered residues - can't handle them just now
-                    Atom[3] = Atom[3][:3]
+                if S[16] in [' ','A','B']:      #remove disorered residues - can't handle them just now
+#                    Atom[3] = Atom[3][:3]
                     Atom.append(ran.randint(0,sys.maxsize))
                     Atoms.append(Atom)