tutorial update and other changes

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 2db5186..33276ac 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -9,6 +9,7 @@ import subprocess
 import json
 from lazysignup.decorators import allow_lazy_user
 from lazysignup.utils import is_lazy_user
+import random
 
 res_codes = [
                 # 20 canonical amino acids
@@ -277,7 +278,7 @@ 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':200}
+        'md_pdbref':True,'md_temp':200,'md_seed':-39912345}
         form = TaskForm_md(initial=data)     
      else:
         form = TaskForm_md(request.POST,request.FILES)
@@ -321,7 +322,7 @@ def add_md(request,task_id):
              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'
@@ -333,7 +334,7 @@ def add_md_a(request,task_id):
     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)
@@ -394,7 +395,7 @@ def add_md_a(request,task_id):
              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'
@@ -405,7 +406,7 @@ def add_remd(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':'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)
@@ -452,7 +453,7 @@ def add_remd(request,task_id):
              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'
@@ -465,14 +466,14 @@ def add_remd_a(request,task_id):
     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
@@ -513,6 +514,112 @@ def add_remd_a(request,task_id):
 35.5     3.30592e-04
 36.5     1.38359e-04"""}
         form = TaskForm_remd_a(initial=data)     
+     elif '_example_saxs1' in request.POST:
+        data= {'name':task.name,'pdbid':'2KMS','md_pdbref':True,'md_start':'pdbstart',
+        'md_2d':'----EEEEEE-EEEEE-------EEEEEEEEE--EEEEEE-EEEE---EEEEEEEEE-----EEEEEEE-EEE-HHHHH-EEEE-EEEEEEEEE----EEEEEE---EEE-----',
+         'md_nstep':200000,'md_lang':'langevin','unres_ff':'FF2','md_seed':-39912345,
+         'remd_cluter_temp':280, 'min_maxfun':50,
+         'scal_rad':5.0,'wsaxs':1000.0,'saxs_data':
+"""0.7100E-00 0.2036E-03
+0.1420E+01 0.4221E-03
+0.2130E+01 0.6548E-03
+0.2840E+01 0.9001E-03
+0.3550E+01 0.1156E-02
+0.4260E+01 0.1421E-02
+0.4970E+01 0.1692E-02
+0.5680E+01 0.1965E-02
+0.6390E+01 0.2239E-02
+0.7100E+01 0.2509E-02
+0.7810E+01 0.2772E-02
+0.8520E+01 0.3025E-02
+0.9230E+01 0.3265E-02
+0.9940E+01 0.3489E-02
+0.1065E+02 0.3694E-02
+0.1136E+02 0.3878E-02
+0.1207E+02 0.4039E-02
+0.1278E+02 0.4177E-02
+0.1349E+02 0.4289E-02
+0.1420E+02 0.4377E-02
+0.1491E+02 0.4439E-02
+0.1562E+02 0.4478E-02
+0.1633E+02 0.4493E-02
+0.1704E+02 0.4487E-02
+0.1775E+02 0.4461E-02
+0.1846E+02 0.4418E-02
+0.1917E+02 0.4361E-02
+0.1988E+02 0.4291E-02
+0.2059E+02 0.4211E-02
+0.2130E+02 0.4125E-02
+0.2201E+02 0.4034E-02
+0.2272E+02 0.3942E-02
+0.2343E+02 0.3850E-02
+0.2414E+02 0.3761E-02
+0.2485E+02 0.3677E-02
+0.2556E+02 0.3598E-02
+0.2627E+02 0.3526E-02
+0.2698E+02 0.3462E-02
+0.2769E+02 0.3405E-02
+0.2840E+02 0.3356E-02
+0.2911E+02 0.3315E-02
+0.2982E+02 0.3280E-02
+0.3053E+02 0.3251E-02
+0.3124E+02 0.3226E-02
+0.3195E+02 0.3205E-02
+0.3266E+02 0.3186E-02
+0.3337E+02 0.3167E-02
+0.3408E+02 0.3147E-02
+0.3479E+02 0.3125E-02
+0.3550E+02 0.3099E-02
+0.3621E+02 0.3068E-02
+0.3692E+02 0.3031E-02
+0.3763E+02 0.2987E-02
+0.3834E+02 0.2937E-02
+0.3905E+02 0.2878E-02
+0.3976E+02 0.2812E-02
+0.4047E+02 0.2739E-02
+0.4118E+02 0.2658E-02
+0.4189E+02 0.2571E-02
+0.4260E+02 0.2478E-02
+0.4331E+02 0.2381E-02
+0.4402E+02 0.2279E-02
+0.4473E+02 0.2174E-02
+0.4544E+02 0.2068E-02
+0.4615E+02 0.1960E-02
+0.4686E+02 0.1853E-02
+0.4757E+02 0.1748E-02
+0.4828E+02 0.1644E-02
+0.4899E+02 0.1544E-02
+0.4970E+02 0.1447E-02
+0.5041E+02 0.1355E-02
+0.5112E+02 0.1267E-02
+0.5183E+02 0.1184E-02
+0.5254E+02 0.1106E-02
+0.5325E+02 0.1033E-02
+0.5396E+02 0.9646E-03
+0.5467E+02 0.9008E-03
+0.5538E+02 0.8411E-03
+0.5609E+02 0.7852E-03
+0.5680E+02 0.7327E-03
+0.5751E+02 0.6831E-03
+0.5822E+02 0.6360E-03
+0.5893E+02 0.5909E-03
+0.5964E+02 0.5475E-03
+0.6035E+02 0.5055E-03
+0.6106E+02 0.4646E-03
+0.6177E+02 0.4245E-03
+0.6248E+02 0.3853E-03
+0.6319E+02 0.3467E-03
+0.6390E+02 0.3089E-03
+0.6461E+02 0.2719E-03
+0.6532E+02 0.2357E-03
+0.6603E+02 0.2007E-03
+0.6674E+02 0.1669E-03
+0.6745E+02 0.1345E-03
+0.6816E+02 0.1038E-03
+0.6887E+02 0.7482E-04
+0.6958E+02 0.4782E-04
+0.7029E+02 0.2286E-04"""}
+        form = TaskForm_remd_a(initial=data)     
      else:
         form = TaskForm_remd_a(request.POST,request.FILES)
         if form.is_valid():
@@ -552,6 +659,7 @@ def add_remd_a(request,task_id):
              task.md_lang=form.cleaned_data["md_lang"]
              task.md_tau=form.cleaned_data["md_tau"]
              task.md_scal_fric=form.cleaned_data["md_scal_fric"]
+             task.min_maxfun=form.cleaned_data["min_maxfun"]
              task.remd_nrep=form.cleaned_data["remd_nrep"]
              task.remd_nstex=form.cleaned_data["remd_nstex"]
              task.md_ntwx=form.cleaned_data["md_ntwx"]             
@@ -574,7 +682,7 @@ def add_remd_a(request,task_id):
              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'