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dock box size
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 5 Feb 2020 16:08:11 +0000
(17:08 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 5 Feb 2020 16:08:11 +0000
(17:08 +0100)
django_simple/todo/views.py
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diff --git
a/django_simple/todo/views.py
b/django_simple/todo/views.py
index
29f72a0
..
9c4f9ea
100644
(file)
--- a/
django_simple/todo/views.py
+++ b/
django_simple/todo/views.py
@@
-30,6
+30,29
@@
res_codes = [
three_to_one = dict(res_codes)
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)
def load_pdbid(pdbid,dirname,filename='plik.pdb'):
if (not os.path.isdir(dirname)):
os.mkdir(dirname)
@@
-776,8
+799,14
@@
def add_dock(request,task_id):
task.md_respa=False
task.damino=True
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.ready=True
+
task.save()
task.save()
@@
-867,6
+896,12
@@
def add_dock_a(request,task_id):
task.md_respa=False
task.damino=True
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.save()
return redirect('addmlist',task_id=task.id)
task.save()
return redirect('addmlist',task_id=task.id)