required=False,
widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
md_2d = forms.CharField(label='Secondary structure restraints',
- help_text='single letter code: H - helix, E - extended/beta, C or - no restraints',
+ help_text='single letter code: H helix, E extended/beta, C or - no restraints',
required=False,
widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
required=False,
widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
md_2d = forms.CharField(label='Secondary structure restraints',
- help_text='single letter code: H - helix, E - extended/beta, C or - no restraints',
+ help_text='single letter code: H helix, E extended/beta, C or - no restraints',
required=False,
widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
file1 = forms.FileField(label='Upload a PDB file',required=False,
import json
from lazysignup.decorators import allow_lazy_user
from lazysignup.utils import is_lazy_user
+import random
res_codes = [
# 20 canonical amino acids
if request.method == 'POST':
if '_example' in request.POST:
data= {'name':task.name,'pdbid':'1IGD','md_start':'pdbstart',
- 'md_pdbref':True,'md_temp':200}
+ 'md_pdbref':True,'md_temp':200,'md_seed':-39912345}
form = TaskForm_md(initial=data)
else:
form = TaskForm_md(request.POST,request.FILES)
else:
return redirect('/')
else:
- data= {'name':task.name}
+ data= {'name':task.name,'md_seed':-random.randint(10000000,99999999)}
form = TaskForm_md(initial=data)
basic_adv=True
p_type='molecular dynamics'
if request.method == 'POST':
if '_example' in request.POST:
data= {'name':task.name,'pdbid':'1L2Y','md_start':'extconf',
- 'md_pdbref':True,'md_mdpdb':True}
+ 'md_pdbref':True,'md_mdpdb':True,'md_seed':-39912345}
form = TaskForm_md_a(initial=data)
else:
form = TaskForm_md_a(request.POST,request.FILES)
else:
return redirect('/')
else:
- data= {'name':task.name}
+ data= {'name':task.name,'md_seed':-random.randint(10000000,99999999)}
form = TaskForm_md_a(initial=data)
basic_adv=False
p_type='molecular dynamics - advanced options'
task = get_object_or_404(Task, id=task_id)
if request.method == 'POST':
if '_example' in request.POST:
- data= {'name':task.name,'pdbid':'1L2Y','md_pdbref':True}
+ data= {'name':task.name,'pdbid':'1L2Y','md_pdbref':True,'md_seed':-39912345}
form = TaskForm_remd(initial=data)
else:
form = TaskForm_remd(request.POST,request.FILES)
else:
return redirect('/')
else:
- data= {'name':task.name}
+ data= {'name':task.name,'md_seed':-random.randint(10000000,99999999)}
form = TaskForm_remd(initial=data)
basic_adv=True
p_type='replica exchange molecular dynamics'
if request.method == 'POST':
if '_example' in request.POST:
data= {'name':task.name,'pdbid':'5G3Q:B','md_pdbref':True,
- 'md_nstep':2000000,'md_lang':'berendsen','unres_ff':'FF2',
+ 'md_nstep':2000000,'md_lang':'berendsen','unres_ff':'FF2','md_seed':-39912345,
'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',
+ 'md_nstep':200000,'md_lang':'langevin','unres_ff':'FF2','md_seed':-39912345,
'remd_cluter_temp':270,
'scal_rad':4.0,'wsaxs':100.0,'saxs_data':
""" 0.5 1.33868e-02
task.save()
return redirect('addmlist',task_id=task.id)
else:
- data= {'name':task.name}
+ data= {'name':task.name,'md_seed':-random.randint(10000000,99999999)}
form = TaskForm_remd_a(initial=data)
basic_adv=False
p_type='replica exchange molecular dynamics - advanced options'