X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fforms.py;h=8fda3810de6daaa61616c3a8d79be854f55d5c8d;hb=f3bfe6e521044d61dee2d8e267d3bd5ed6ba44f7;hp=bfbd0945fbde8d785b4f4abc321d6d8f27d4b0a5;hpb=474f84e1bccd251f2f9c87ba3745dfe67e809728;p=django_unres.git

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index bfbd094..8fda381 100644
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -7,6 +7,29 @@ from .models import FF_CHOICE
 import json
 import urllib
 
+def pdb_missing_res(file):
+   msg=''
+   newchain = True
+   ires=[]
+   for line in file:
+      if line[0:6] == 'ATOM  ' and line[13:15] == 'CA':
+               i = int(line[22:26])
+               if ires and i==ires[-1]:
+                 continue
+               if newchain or i==ires[-1]+1:
+                 ires.append(i)
+                 newchain = False
+               else:
+                 msg = 'chain breaks between residues '+\
+                   str(ires[-1])+' and '+str(i)+\
+                   ', server cannot add missing residues to PDB file'
+                 break
+      if line[0:3] == 'TER':
+               newchain = True
+      if line[0:3] == 'END':
+               break
+   
+   return(msg)
 
 class MultiWidgetBasic(forms.MultiWidget):
     def __init__(self, count, attrs=None):
@@ -66,7 +89,17 @@ class TaskForm_min(forms.Form):
                if test.code != 200:
                  msg = 'wrong pdb code'
                  self.add_error('pdbid', msg)
+               else:
+                 msg=pdb_missing_res(test)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
                test.close()
+               
+             if file1:
+                 msg=pdb_missing_res(file1)
+                 if msg != '':
+                   self.add_error('file1',msg)
+
             
 class TaskForm_min_a(forms.Form):
      name = forms.CharField(max_length=20)
@@ -111,7 +144,16 @@ class TaskForm_min_a(forms.Form):
                if test.code != 200:
                  msg = 'wrong pdb code'
                  self.add_error('pdbid', msg)
+               else:
+                 msg=pdb_missing_res(test)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
                test.close()
+               
+             if file1:
+                 msg=pdb_missing_res(file1)
+                 if msg != '':
+                   self.add_error('file1',msg)
 
 
 class TaskForm_md(forms.Form):
@@ -164,7 +206,16 @@ class TaskForm_md(forms.Form):
                if test.code != 200:
                  msg = 'wrong pdb code'
                  self.add_error('pdbid', msg)
+               else:
+                 msg=pdb_missing_res(test)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
                test.close()
+               
+             if file1:
+                 msg=pdb_missing_res(file1)
+                 if msg != '':
+                   self.add_error('file1',msg)
 
                         
 class TaskForm_md_a(forms.Form):
@@ -239,7 +290,16 @@ class TaskForm_md_a(forms.Form):
                if test.code != 200:
                  msg = 'wrong pdb code'
                  self.add_error('pdbid', msg)
+               else:
+                 msg=pdb_missing_res(test)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
                test.close()
+               
+             if file1:
+                 msg=pdb_missing_res(file1)
+                 if msg != '':
+                   self.add_error('file1',msg)
 
 
 class TaskForm_remd(forms.Form):
@@ -289,7 +349,16 @@ class TaskForm_remd(forms.Form):
                if test.code != 200:
                  msg = 'wrong pdb code'
                  self.add_error('pdbid', msg)
+               else:
+                 msg=pdb_missing_res(test)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
                test.close()
+               
+             if file1:
+                 msg=pdb_missing_res(file1)
+                 if msg != '':
+                   self.add_error('file1',msg)
 
                              
 class TaskForm_remd_a(forms.Form):
@@ -369,7 +438,16 @@ class TaskForm_remd_a(forms.Form):
                if test.code != 200:
                  msg = 'wrong pdb code'
                  self.add_error('pdbid', msg)
+               else:
+                 msg=pdb_missing_res(test)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
                test.close()
+               
+             if file1:
+                 msg=pdb_missing_res(file1)
+                 if msg != '':
+                   self.add_error('file1',msg)