aminoacid list update and chain without CA correction

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 7045a7c..2db5186 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
@@ -464,10 +464,12 @@ def add_remd_a(request,task_id):
     task = get_object_or_404(Task, id=task_id)
     if request.method == 'POST':
      if '_example' in request.POST:
-        data= {'name':task.name,'pdbid':'1E0G','md_pdbref':True,
-         'md_nstep':500000,'md_lang':'berendsen','unres_ff':'opt-wtfsa-2',
-         'remd_cluter_temp':280}
-        form = TaskForm_remd_a(initial=data)     
+        data= {'name':task.name,'pdbid':'5G3Q:B','md_pdbref':True,
+         'md_nstep':2000000,'md_lang':'berendsen','unres_ff':'FF2',
+         'remd_cluter_temp':290,'md_2d':'--EEEEEEE------EEEEEE------EEEEEE------HHHHHHHHHHH---HHHHHHHHHHHHHHHHHHHHHHH---'}
+        form = TaskForm_remd_a(initial=data)    
+        task.example='casp12'
+        task.save() 
      elif '_example_saxs' in request.POST:
         data= {'name':task.name,'pdbid':'5UJQ','md_pdbref':True,
          'md_nstep':200000,'md_lang':'langevin','unres_ff':'FF2',
@@ -594,7 +596,13 @@ def addmlist(request,task_id):
              else:
               return redirect('/')
     else:
-      if task.unres_ff == 'FF2':
+      if task.example == 'casp12':
+        data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
+        '["2", "2", "2", "2", "2", "2", "2", "2"]',
+        'temperatures':
+        '["270", "280", "290", "300", "310", "320", "330", "340"]'
+        }
+      elif task.unres_ff == 'FF2':
         data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
         '["1", "1", "1", "1", "1", "1", "1", "1"]',
         'temperatures':