fluct putty correct for multichain

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index d02f588..61d5b61 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -170,7 +170,7 @@ def add_min_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':'1EI0'}
+        data= {'name':task.name,'pdbid':'1EI0','unres_ff':'opt-wtfsa-2'}
         form = TaskForm_min_a(initial=data)     
      else:
         form = TaskForm_min_a(request.POST,request.FILES)
@@ -228,7 +228,7 @@ def add_md(request,task_id):
     if request.method == 'POST':
      if '_example' in request.POST:
         data= {'name':task.name,'pdbid':'1IGD','md_start':'pdbstart',
-        'md_pdbref':True,'md_temp':250}
+        'md_pdbref':True,'md_temp':200}
         form = TaskForm_md(initial=data)     
      else:
         form = TaskForm_md(request.POST,request.FILES)
@@ -285,8 +285,8 @@ def add_md_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':'1FSD','md_start':'extconf',
-         'md_pdbref':True,'md_lang':'berendsen'}
+        data= {'name':task.name,'pdbid':'1L2Y','md_start':'extconf',
+         'md_pdbref':True,'md_mdpdb':True}
         form = TaskForm_md_a(initial=data)     
      else:
         form = TaskForm_md_a(request.POST,request.FILES)
@@ -417,7 +417,8 @@ def add_remd_a(request,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'}
+         'md_nstep':500000,'md_lang':'berendsen','unres_ff':'opt-wtfsa-2',
+         'remd_cluter_temp':280}
         form = TaskForm_remd_a(initial=data)     
      else:
         form = TaskForm_remd_a(request.POST,request.FILES)
@@ -600,15 +601,15 @@ def refresh_done0(task):
                   
            elif task.type=='remd':
              j=0
-             text="Acceptance for replica exchanges\n"
+             text="Acceptance for replica exchanges and number of exchange attempts\n"
              for line in f:
                         
                if 'ACC' in line:
                     j+=1
-                    text=text+line
+                    text=text+' '.join(line.split()[2:])+"\n"
                     if j==task.remd_nrep:
                        j=1
-                       text="Acceptance for replica exchanges\n"+line
+                       text="Acceptance for replica exchanges and number of exchange attempts\n"+' '.join(line.split()[2:])+"\n"
 
                if 'Total wall' in line:
                   text=text+line
@@ -623,15 +624,15 @@ def refresh_done0(task):
             with open(task.jobdirname+'/file_wham_T'+str(int(task.remd_cluter_temp))+'K_000'+str(i)+'.pdb', 'r') as f:
                  line=f.readline()
                  if i==1:
-                     task.remd_model1=' '.join(line.split()[-6:])
+                     task.remd_model1='Cluster1 '+' '.join(line.split()[-3:])
                  elif i==2:
-                     task.remd_model2=' '.join(line.split()[-6:])
+                     task.remd_model2='Cluster2 '+' '.join(line.split()[-3:])
                  elif i==3:
-                     task.remd_model3=' '.join(line.split()[-6:])
+                     task.remd_model3='Cluster3 '+' '.join(line.split()[-3:])
                  elif i==4:
-                     task.remd_model4=' '.join(line.split()[-6:])
+                     task.remd_model4='Cluster4 '+' '.join(line.split()[-3:])
                  elif i==5:
-                     task.remd_model5=' '.join(line.split()[-6:])
+                     task.remd_model5='Cluster5 '+' '.join(line.split()[-3:])
            except EnvironmentError:
             print 'file_wham_T*pdb open error'
           for i in range(1,6):