X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fviews.py;h=a29ae69c4a6c101241abb130a9fb36329242bee5;hb=f37d464d427e561556e76a1c37a3a74f23b56c97;hp=61d5b618223d8be3864a5eb2beb3d9af34a8bb54;hpb=041ac85ddbd6a090a7b0973acb8caaa6a1db2089;p=django_unres.git

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 61d5b61..a29ae69 100644
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -20,16 +20,21 @@ res_codes = [
                 ('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)    
@@ -105,7 +110,7 @@ def index(request):
     tasks = Task.objects.filter(owner=user).order_by('-created_date')
     variable = ''
     return render(request, "index.html", {
-            'tasks': tasks
+            'tasks': tasks, 'alldone': 0
         })
 
 @login_required
@@ -332,6 +337,7 @@ def add_md_a(request,task_id):
              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"]             
@@ -413,6 +419,7 @@ 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 +427,49 @@ 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():
@@ -462,6 +512,7 @@ def add_remd_a(request,task_id):
              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"]
 
@@ -472,6 +523,10 @@ 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:
@@ -553,8 +608,11 @@ def refresh_done1(request, task_id):
 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
@@ -572,7 +630,8 @@ def refresh_done(request):
     else:
      return render(request, "index.html", {
                 'tasks': tasks ,
-                'variable' : variable
+                'variable' : variable,
+                'alldone': alldone
                         })