X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Ffluct_plot.py;h=1064e90c21242ad00b634dfe5703edde00294dbe;hb=b3cd3f7d9ed8c4683b8e13aee4c34ed4863d4788;hp=b05ede1bada8598d77a5018763911b9be3bae47b;hpb=c297d71bf7b0960c3b3294786418e796220696eb;p=django_unres.git

diff --git a/files/fluct_plot.py b/files/fluct_plot.py
index b05ede1..1064e90 100755
--- a/files/fluct_plot.py
+++ b/files/fluct_plot.py
@@ -6,7 +6,8 @@ import matplotlib
 #matplotlib.use('GTK')
 matplotlib.use('Agg')
 import matplotlib.pyplot as plt
-
+import os.path
+from itertools import cycle
 
 iatom=0
 nmol=0
@@ -48,9 +49,42 @@ for i in range(1,natom+1):
    x.append(i)
    y.append(fluct)
 
+b=[]
+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 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')
 plt.ylabel('fluctuations')
 plt.xlim(0,natom+1)
 plt.plot(x,y,'-')
+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)
                                
\ No newline at end of file