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MREMD different default temperatures for new ff
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 30 Sep 2017 22:56:55 +0000
(
00:56
+0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 30 Sep 2017 22:56:55 +0000
(
00:56
+0200)
django_simple/todo/views.py
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diff --git
a/django_simple/todo/views.py
b/django_simple/todo/views.py
index
f545f1e
..
9822a30
100644
(file)
--- a/
django_simple/todo/views.py
+++ b/
django_simple/todo/views.py
@@
-386,12
+386,20
@@
def addmlist(request,task_id):
task.save()
return redirect('/')
else:
task.save()
return redirect('/')
else:
+ if task.unres_ff == 'E0LL2Y':
data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
'["1", "1", "1", "1", "1", "1", "1", "1"]',
'temperatures':
'["270", "280", "290", "300", "310", "320", "330", "345"]'
}
data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
'["1", "1", "1", "1", "1", "1", "1", "1"]',
'temperatures':
'["270", "280", "290", "300", "310", "320", "330", "345"]'
}
- form = TaskForm_list(task.remd_nrep,initial=data)
+ else:
+ data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
+ '["1", "1", "1", "1", "1", "1", "1", "1"]',
+ 'temperatures':
+ '["250", "260", "270", "280", "290", "300", "315", "330"]'
+ }
+
+ form = TaskForm_list(task.remd_nrep,initial=data)
p_type='replica exchange molecular dynamics - advanced options'
return render(request, 'edit_lista.html', {'form': form, 'task':task, 'p_type':p_type})
p_type='replica exchange molecular dynamics - advanced options'
return render(request, 'edit_lista.html', {'form': form, 'task':task, 'p_type':p_type})