('HSD', 'H'),('HSE', 'H'),('HSP', 'H'),
('HIE', 'H'), ('HID', 'H'),('HIP', 'H'),
('CYX', 'C'),
+ ('DCY', 'c'), ('DAS', 'd'), ('DSN', 's'), ('DGN', 'q'),
+ ('DLY', 'k'), ('DIL', 'i'), ('DPR', 'p'), ('DTH', 't'),
+ ('DPN', 'f'), ('DSG', 'n'), ('DHI', 'h'),
+ ('DLE', 'l'), ('DAR', 'r'), ('DTR', 'w'), ('DAL', 'a'),
+ ('DVA', 'v'), ('DGL', 'e'), ('DTY', 'y'), ('MED', 'm'),
]
three_to_one = dict(res_codes)
def seq_add_x(sequence):
- if sequence[0] != 'G':
+ if sequence[0] != 'G' and sequence[0] != 'g':
sequence='X'+sequence
- if sequence[-1] != 'G':
+ if sequence[-1] != 'G' and sequence[-1] != 'g':
sequence=sequence+'X'
- set ='CDSQKIPTFNGHLRWAVEYMX'
+ set ='CDSQKIPTFNGHLRWAVEYMXcdsqkiptfnghlrwaveym'
sequence = ''.join([c for c in sequence if c in set])
return(sequence)
tasks = Task.objects.filter(owner=user).order_by('-created_date')
variable = ''
return render(request, "index.html", {
- 'tasks': tasks
+ 'tasks': tasks, 'alldone': 0
})
@login_required
task.md_scal_fric=form.cleaned_data["md_scal_fric"]
task.md_mdpdb=form.cleaned_data["md_mdpdb"]
task.unres_ff=form.cleaned_data["unres_ff"]
+ task.md_respa=form.cleaned_data["md_respa"]
task.boxx=form.cleaned_data["boxx"]
task.boxy=form.cleaned_data["boxy"]
task.boxz=form.cleaned_data["boxz"]
@login_required
def add_remd_a(request,task_id):
+ from django.core.files.uploadedfile import UploadedFile
task = get_object_or_404(Task, id=task_id)
if request.method == 'POST':
if '_example' in request.POST:
'md_nstep':500000,'md_lang':'berendsen','unres_ff':'opt-wtfsa-2',
'remd_cluter_temp':280}
form = TaskForm_remd_a(initial=data)
+ elif '_example_saxs' in request.POST:
+ data= {'name':task.name,'pdbid':'5UJQ','md_pdbref':True,
+ 'md_nstep':200000,'md_lang':'langevin','unres_ff':'E0LL2Y',
+ 'remd_cluter_temp':270,
+ 'scal_rad':4.0,'wsaxs':100.0,'saxs_data':
+""" 0.5 1.33868e-02
+ 1.5 1.95880e-02
+ 2.5 2.68896e-02
+ 3.5 3.43737e-02
+ 4.5 4.07099e-02
+ 5.5 4.47875e-02
+ 6.5 4.63486e-02
+ 7.5 4.60514e-02
+ 8.5 4.49130e-02
+ 9.5 4.36744e-02
+10.5 4.26085e-02
+11.5 4.17464e-02
+12.5 4.11217e-02
+13.5 4.07835e-02
+14.5 4.06776e-02
+15.5 4.06060e-02
+16.5 4.03241e-02
+17.5 3.96655e-02
+18.5 3.85756e-02
+19.5 3.70537e-02
+20.5 3.50982e-02
+21.5 3.27236e-02
+22.5 3.00046e-02
+23.5 2.70643e-02
+24.5 2.40044e-02
+25.5 2.08595e-02
+26.5 1.76342e-02
+27.5 1.43802e-02
+28.5 1.12281e-02
+29.5 8.34574e-03
+30.5 5.87354e-03
+31.5 3.88732e-03
+32.5 2.39755e-03
+33.5 1.36323e-03
+34.5 7.06686e-04
+35.5 3.30592e-04
+36.5 1.38359e-04"""}
+ form = TaskForm_remd_a(initial=data)
else:
form = TaskForm_remd_a(request.POST,request.FILES)
if form.is_valid():
task.remd_nstex=form.cleaned_data["remd_nstex"]
task.md_ntwx=form.cleaned_data["md_ntwx"]
task.md_ntwe=form.cleaned_data["md_ntwe"]
+ task.md_respa=form.cleaned_data["md_respa"]
# task.remd_traj1file=form.cleaned_data["remd_traj1file"]
# task.remd_rest1file=form.cleaned_data["remd_rest1file"]
task.remd_cluter_temp=form.cleaned_data["remd_cluter_temp"]
task.unres_ff=form.cleaned_data["unres_ff"]
+ task.scal_rad = form.cleaned_data["scal_rad"]
+ task.saxs_data = form.cleaned_data["saxs_data"]
+ task.wsaxs = form.cleaned_data["wsaxs"]
+
task.save()
return redirect('addmlist',task_id=task.id)
else:
def refresh_done(request):
user = request.user
tasks = Task.objects.filter(owner=user).order_by('-created_date')
+ alldone = 1
for task in tasks:
refresh_done0(task)
+ if not task.done:
+ alldone=0
proc = subprocess.Popen('/opt/torque/bin/qstat', stdout=subprocess.PIPE)
njob=0
else:
return render(request, "index.html", {
'tasks': tasks ,
- 'variable' : variable
+ 'variable' : variable,
+ 'alldone': alldone
})