sequence.append(aa)
ires.append(i)
if newchain:
- chain_start[chain[ichain]]=i
+ if len(chain)>0:
+ chain_start[chain[ichain]]=i
newchain = False
if line[0:3] == 'TER':
sequence.append('XX')
- chain_end[chain[ichain]]=i
+ if len(chain)>0:
+ chain_end[chain[ichain]]=i
ichain=ichain+1
newchain = True
if line[0:6] == 'SSBOND':
#matplotlib.use('GTK')
matplotlib.use('Agg')
import matplotlib.pyplot as plt
-
+import os.path
iatom=0
nmol=0
x.append(i)
y.append(fluct)
+b=[]
+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
+ b.append(math.sqrt(float(line[60:66])*3/8/math.pi/math.pi))
+
+
+
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')
\ No newline at end of file