From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 10 Sep 2017 21:45:58 +0000 (+0200)
Subject: ssbond multichain pdb
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=337058cb4480cf1e48fda81f9e57ae3f499d744c;p=django_unres.git

ssbond multichain pdb

reads COMPND CHAIN:
and   SSBOND
---

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 37f4dd1..e39fa68 100644
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -34,21 +34,44 @@ def seq_add_x(sequence):
 def from_pdb(file):
     sequence = []
     ssbond = []
-    ires = []
+    ssbond_ch = []
+#    ires = []
+    chain_start = {}
+    chain_end = {}
+    unres_shift = {}
+    chain=[]
+    ichain=0
+    newchain = True
+    
     for line in file:
+            if line[0:6] == 'COMPND' and line[11:17] == 'CHAIN:':
+              tmp=line[18:]
+              chain_=tmp.split(', ')
+              chain_[-1]=chain_[-1][0]
+              chain.extend(chain_)
+    
             if line[0:6] == 'ATOM  ' and line[13:15] == 'CA':
               aa = three_to_one.get(line[17:20])
               sequence.append(aa)
-              i = int(line[24:26])
-              ires.append(i)
+              i = int(line[22:26])
+#              ires.append(i)
+              if newchain:
+                 chain_start[chain[ichain]]=i
+                 newchain = False
             if line[0:3] == 'TER':
               sequence.append('XX')
+              chain_end[chain[ichain]]=i
+              ichain=ichain+1
+              newchain = True
             if line[0:6] == 'SSBOND':
               b=[]
               b.append(int(line[17:21]))
               b.append(int(line[31:35]))
               ssbond.append(b)
-                                                                                    
+              c = []
+              c.append((line[15:16]))
+              c.append((line[29:30]))
+              ssbond_ch.append(c)                                                                      
             if line[0:3] == 'END':
               break
     while sequence[-1] == 'XX':
@@ -59,8 +82,13 @@ def from_pdb(file):
     if sequence[-1] != 'G':
             sequence.append('X')
     seq=''.join(sequence)
-    if ires[0] != 1:
-            ssbond=[ [e[0]-ires[0]+1,e[1]-ires[0]+1] for e in ssbond]
+#    if ires[0] != 1:
+#            ssbond=[ [e[0]-ires[0]+1,e[1]-ires[0]+1] for e in ssbond]
+    i=0
+    for c in chain:
+      unres_shift[c]=i+chain_start[c]
+      i=i-(chain_end[c]-chain_start[c])-3
+    ssbond=[ [e[0]-unres_shift[c[0]]+1,e[1]-unres_shift[c[1]]+1] for e,c in zip(ssbond,ssbond_ch)]     
 
     return seq,ssbond