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fluct putty correct for multichain
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 13 Dec 2017 08:36:52 +0000
(09:36 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 13 Dec 2017 08:36:52 +0000
(09:36 +0100)
files/fluct.py
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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
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')
obj=cmd.get_object_list(mol)[0]
inFile = open('fluctuations.txt', 'r')