saxs restraints

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 61d5b61..c513fbf 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -413,6 +413,7 @@ def add_remd(request,task_id):
 
 @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:
@@ -420,6 +421,49 @@ def add_remd_a(request,task_id):
          '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():
@@ -472,6 +516,10 @@ def add_remd_a(request,task_id):
              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: