From bc399332f4fd88053d20cbb3708878fe5f577592 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 13 Dec 2017 09:36:52 +0100 Subject: [PATCH] fluct putty correct for multichain --- files/fluct.py | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/files/fluct.py b/files/fluct.py index 6865492..f12f8c9 100644 --- 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') -- 1.7.9.5