fluct putty correct for multichain

diff --git a/files/fluct.py b/files/fluct.py
index 6865492..f12f8c9 100644 (file)
--- a/files/fluct.py
+++ b/files/fluct.py
@@ -1,8 +1,20 @@
 from pymol import cmd, stored, math
 import time
 
-cmd.load('plik.pdb')
-mol='plik'
+with open('plik.pdb') as f, open('plik1.pdb', 'w') as f1:
+   prev_ires=None
+   ires = 0
+   for line in f:
+     if line[0:6] == 'ATOM  ':
+       if line[22:26] != prev_ires:
+         prev_ires=line[22:26]
+         ires += 1
+       f1.write(line[:22]+str(ires).rjust(4)+line[26:])
+     elif line[0:3] == 'TER':
+       f1.write(line)
+
+cmd.load('plik1.pdb')
+mol='plik1'
 obj=cmd.get_object_list(mol)[0]
 inFile = open('fluctuations.txt', 'r')