X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Ffluct.py;h=f12f8c95124ed9ba450a8209062b8e0d99e10477;hb=5a52e318fbba09f787c91fadc8d364d16c2d452d;hp=760edae270f54fd6d687701ab480e267c0d30383;hpb=c297d71bf7b0960c3b3294786418e796220696eb;p=django_unres.git

diff --git a/files/fluct.py b/files/fluct.py
index 760edae..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')
 
@@ -21,6 +33,7 @@ for line in inFile.readlines():
 
 cmd.show_as("cartoon",mol)
 cmd.cartoon("putty", mol)
+cmd.show("sticks","(cys/ca+cb+sg) and byres (cys/sg and bound_to cys/sg)")
 cmd.set("cartoon_putty_scale_min", min(bfacts),obj)
 cmd.set("cartoon_putty_scale_max", max(bfacts),obj)
 cmd.set("cartoon_putty_transform", 7,obj)