NGL Viewer for min and md

[django_unres.git] / files / fluct_plot.py

diff --git a/files/fluct_plot.py b/files/fluct_plot.py
index 609ca4d..1064e90 100755 (executable)
--- a/files/fluct_plot.py
+++ b/files/fluct_plot.py
@@ -7,6 +7,7 @@ import matplotlib
 matplotlib.use('Agg')
 import matplotlib.pyplot as plt
 import os.path
+from itertools import cycle
 
 iatom=0
 nmol=0
@@ -49,15 +50,21 @@ for i in range(1,natom+1):
    y.append(fluct)
 
 b=[]
-ires=''
+newchain=True
 if os.path.exists('plik.pdb'):
  with open('plik.pdb') as f:
    for line in f:
       if line[0:4]=='ATOM' and line[13:15]=='CA':
 #         print line
-        if ires=='' or int(line[22:26])>ires:
+        if newchain or int(line[22:26])>ires:
          b.append(math.sqrt(float(line[60:66])*3/8/math.pi/math.pi))
          ires=int(line[22:26])         
+         newchain=False
+      if line[0:3]=='TER':
+        newchain=True
+      if line[0:3]=='END':
+        break
+                        
 
 
 plt.xlabel('residue')
@@ -68,4 +75,16 @@ if len(b)!=0:
  plt.plot(x,b,'-',c='red')
  plt.legend(['fluctuations','sqrt(3*bfactor/8*pi^2)'])
 plt.savefig('fluct_plot.png')
+
+ycycle=cycle(y)
+with open('plik.pdb') as f, open ('plik_bf.pdb','w') as fw:
+  prev_ires=None
+  for line in f:
+     if line[0:4]=='ATOM':
+          if line[22:26] != prev_ires:
+             prev_ires=line[22:26]
+             bf=next(ycycle)
+          fw.write(line[0:60]+'{:6.2f}'.format(bf)+line[66:])
+     elif line[0:3] == 'TER' or line[0:6] == 'CONECT':
+          fw.write(line)
                                
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