three_to_one = dict(res_codes)
+def dock_box(file):
+ import math
+ coord = list()
+ for line in file:
+ if line[0:6] == 'ATOM ' and line[13:15] == 'CA':
+ x=float(line[30:38])
+ y=float(line[38:46])
+ z=float(line[46:54])
+ coord.append([x, y, z])
+ if line[0:3] == 'END':
+ break
+ maxd=0
+ l=len(coord)
+ for i in xrange(l):
+ for j in xrange(i+1,l):
+ p1=coord[i]
+ p2=coord[j]
+ d=(p1[0]-p2[0])**2 + (p1[1]-p2[1])**2 + (p1[2]-p2[2])**2
+ if d > maxd:
+ maxd=d
+ return math.sqrt(maxd)
+
+
def load_pdbid(pdbid,dirname,filename='plik.pdb'):
if (not os.path.isdir(dirname)):
os.mkdir(dirname)
task.md_pdbref=True
task.md_respa=False
task.ssbond=""
+ task.dock_peptide=form.cleaned_data["dock_peptide"]
task.md_seq=""
task.md_respa=False
task.damino=True
-
+ box1=dock_box(task.myfile1)
+ box2=dock_box(task.myfile2)
+ task.boxx=(box1+box2)*1.2+20
+ task.boxy=(box1+box2)*1.2+20
+ task.boxz=(box1+box2)*1.2+20
+
task.ready=True
+
task.save()
task.md_pdbref=True
task.md_respa=False
task.ssbond=""
+ task.dock_peptide=form.cleaned_data["dock_peptide"]
task.md_seq=""
task.md_respa=False
task.damino=True
+ box1=dock_box(task.myfile1)
+ box2=dock_box(task.myfile2)
+ task.boxx=(box1+box2)*1.2+20
+ task.boxy=(box1+box2)*1.2+20
+ task.boxz=(box1+box2)*1.2+20
- task.ready=True
-
-
task.save()
return redirect('addmlist',task_id=task.id)
text=' Fnat='+line.split()[1]
if 'iRMS' in line:
text=text+' iRMS='+line.split()[1]
- if 'LRMS=' in line:
+ if 'LRMS' in line:
text=text+' LRMS='+line.split()[1]
- if 'CAPRI' in line:
+ if 'CAPRI' in line and not 'DockQ_CAPRI' in line:
text=text+' CAPRI='+line.split()[1]
if 'DockQ_CAPRI' in line:
- text=text+' DockQ_CAPRI='+line.split()[1]
+ text=text+' DockQ_CAPRI= '+line.split()[1]
if 'DockQ ' in line:
text=text+' DockQ='+line.split()[1]