autorefresh in js details1.html every 30sec

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index ce66ef0..1c7434c 100644 (file)
--- 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)    
@@ -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:
@@ -601,15 +656,15 @@ def refresh_done0(task):
                   
            elif task.type=='remd':
              j=0
-             text="Acceptance for replica exchanges\n"
+             text="Acceptance for replica exchanges and number of exchange attempts\n"
              for line in f:
                         
                if 'ACC' in line:
                     j+=1
-                    text=text+line
+                    text=text+' '.join(line.split()[2:])+"\n"
                     if j==task.remd_nrep:
                        j=1
-                       text="Acceptance for replica exchanges\n"+line
+                       text="Acceptance for replica exchanges and number of exchange attempts\n"+' '.join(line.split()[2:])+"\n"
 
                if 'Total wall' in line:
                   text=text+line
@@ -624,15 +679,15 @@ def refresh_done0(task):
             with open(task.jobdirname+'/file_wham_T'+str(int(task.remd_cluter_temp))+'K_000'+str(i)+'.pdb', 'r') as f:
                  line=f.readline()
                  if i==1:
-                     task.remd_model1=' '.join(line.split()[-6:])
+                     task.remd_model1='Cluster1 '+' '.join(line.split()[-3:])
                  elif i==2:
-                     task.remd_model2=' '.join(line.split()[-6:])
+                     task.remd_model2='Cluster2 '+' '.join(line.split()[-3:])
                  elif i==3:
-                     task.remd_model3=' '.join(line.split()[-6:])
+                     task.remd_model3='Cluster3 '+' '.join(line.split()[-3:])
                  elif i==4:
-                     task.remd_model4=' '.join(line.split()[-6:])
+                     task.remd_model4='Cluster4 '+' '.join(line.split()[-3:])
                  elif i==5:
-                     task.remd_model5=' '.join(line.split()[-6:])
+                     task.remd_model5='Cluster5 '+' '.join(line.split()[-3:])
            except EnvironmentError:
             print 'file_wham_T*pdb open error'
           for i in range(1,6):