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[django_unres.git] / django_simple / todo / views.py

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 31c5976..45c3f24 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -103,7 +103,7 @@ def from_pdb(file):
     unres_shift = {}
     chain_sorted=[]
     newchain = True
-    
+    i=''
     for line in file:
             if line[0:6] == 'ATOM  ' and line[13:15] == 'CA':
               aa = three_to_one.get(line[17:20])
@@ -116,7 +116,7 @@ def from_pdb(file):
                  chain_start[ch]=i
                  chain_sorted.extend(ch)
                  newchain = False
-            if line[0:3] == 'TER':
+            if line[0:3] == 'TER' and i != '':
               sequence.append('XX')
               chain_end[ch]=i
               newchain = True
@@ -552,6 +552,7 @@ def add_remd_a(request,task_id):
              task.md_lang=form.cleaned_data["md_lang"]
              task.md_tau=form.cleaned_data["md_tau"]
              task.md_scal_fric=form.cleaned_data["md_scal_fric"]
+             task.min_maxfun=form.cleaned_data["min_maxfun"]
              task.remd_nrep=form.cleaned_data["remd_nrep"]
              task.remd_nstex=form.cleaned_data["remd_nstex"]
              task.md_ntwx=form.cleaned_data["md_ntwx"]