X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fviews.py;h=6f3a75ee93ebedc4a9e99bed69866313e1a6bda2;hb=533934d3ce690cbee495617d193c7560960e55d5;hp=2134ae5df005b76e6182f54e80a909f5e00ccd99;hpb=97470af3cbbcdc8f6bf92fdc92c33f14cccae170;p=django_unres.git

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 2134ae5..6f3a75e 100644
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -5,6 +5,7 @@ from .forms import *
 from .models import Task
 import datetime
 import os
+import subprocess
 
 res_codes = [
                 # 20 canonical amino acids
@@ -14,6 +15,8 @@ res_codes = [
                 ('LEU', 'L'), ('ARG', 'R'), ('TRP', 'W'), ('ALA', 'A'),
                 ('VAL', 'V'), ('GLU', 'E'), ('TYR', 'Y'), ('MET', 'M'),
                 ('HSD', 'H'),('HSE', 'H'),('HSP', 'H'),
+                ('HIE', 'H'), ('HID', 'H'),('HIP', 'H'),
+                ('CYX', 'C'),
                ]
 
 three_to_one = dict(res_codes)
@@ -45,7 +48,7 @@ def from_pdb(file):
                                                                                     
             if line[0:3] == 'END':
               break
-    if sequence[-1] == 'XX':
+    while sequence[-1] == 'XX':
             del sequence[-1]
     if sequence[0] != 'G':
             sequence.insert(0,'X')
@@ -60,6 +63,7 @@ def from_pdb(file):
 def index(request):
     user = request.user
     tasks = Task.objects.filter(owner=user)
+    variable = ''
     return render(request, "index.html", {
             'tasks': tasks
         })
@@ -121,6 +125,7 @@ def add_min_a(request,task_id):
              task.min_pdbout=form.cleaned_data["min_pdbout"]
              task.myfile1=form.cleaned_data["file1"]
              task.min_unres_pdb=form.cleaned_data["min_unres_pdb"]
+             task.unres_ff=form.cleaned_data["unres_ff"]
 
              seq,task.ssbond=from_pdb(task.myfile1)
              task.md_seq=""
@@ -218,7 +223,7 @@ def add_md_a(request,task_id):
              task.md_tau=form.cleaned_data["md_tau"]
              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.ready=True
              basename = str(task.owner)
@@ -312,6 +317,7 @@ def add_remd_a(request,task_id):
 #             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"]
              
              basename = str(task.owner)
              suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
@@ -402,7 +408,8 @@ def refresh_done(request):
                        
          task.results_text=text
 
-         if task.md_pdbref:
+
+         if task.md_pdbref and task.type=='remd':
          
           for i in range(1,6):
             with open(task.jobdirname+'/file_wham_T'+str(int(task.remd_cluter_temp))+'K_000'+str(i)+'.pdb', 'r') as f:
@@ -418,6 +425,52 @@ def refresh_done(request):
                  elif i==5:
                      task.remd_model5=' '.join(line.split()[-6:])
 
+          for i in range(1,6):
+            with open(task.jobdirname+'/tmscore'+str(i)+'.out', 'r') as f:
+               text=''
+               for line in f:
+                 if 'RMSD of  the common residues=' in line:
+                   text=' RMSD='+line.split()[5]
+                 if 'TM-score    =' in line:
+                   text=text+' TMscore='+line.split()[2]
+                 if 'GDT-TS-score=' in line:
+                   text=text+' GDT_TS='+line.split()[1]
+                    
+               if i==1:
+                     task.remd_model1=task.remd_model1+text
+               elif i==2:
+                     task.remd_model2=task.remd_model2+text
+               elif i==3:
+                     task.remd_model3=task.remd_model3+text
+               elif i==4:
+                     task.remd_model4=task.remd_model4+text
+               elif i==5:
+                     task.remd_model5=task.remd_model5+text
+
+
+
+         if task.type=='remd':  
+          with open(task.jobdirname+'/file_cluster_clust.out_000', 'r') as f:
+
+           for line in f:
+             if 'sumprob' in line:
+                i=0
+                for line1 in f:
+                  i+=1
+                  if i>6:
+                       break
+                  if i==1:
+                     task.remd_model1=task.remd_model1+' Cluster1 probability= '+line1.split()[2]
+                  elif i==2:
+                     task.remd_model2=task.remd_model2+' Cluster2 probability= '+line1.split()[2]
+                  elif i==3:
+                     task.remd_model3=task.remd_model3+' Cluster3 probability= '+line1.split()[2]
+                  elif i==4:
+                     task.remd_model4=task.remd_model4+' Cluster4 probability= '+line1.split()[2]
+                  elif i==5:
+                     task.remd_model5=task.remd_model5+' Cluster5 probability= '+line1.split()[2]
+                     
+         
 
          task.save()
       elif os.path.isfile(task.jobdirname+'/file_GB000.stat') and not task.done:
@@ -425,14 +478,32 @@ def refresh_done(request):
            task.running =1
          else:
            with open(task.jobdirname+'/file_GB000.stat', 'r') as f:
+              line=''
               for line in f:
                 pass
-              if line:
+              if line != '':
                 last = line.split()[0]
               else:
                 last = 0
-           task.running=1+int(last)*100.0/task.md_nstep
+           task.running=int(1+int(last)*100.0/task.md_nstep)
            if task.running>100:
              task.running=100
          task.save()
-    return redirect('/')        
+
+    proc = subprocess.Popen('/opt/torque/bin/qstat', stdout=subprocess.PIPE)
+    njob=0
+    nq=0
+    for line in proc.stdout:
+      if 'piasek4' in line:
+        if line.split()[1]=='test_server':
+          njob+=1
+          if line.split()[-2]=='Q':
+            nq+=1
+    variable='Idle jobs='+str(nq)+' Total jobs='+str(njob)
+
+    return render(request, "index.html", {
+                'tasks': tasks ,
+                'variable' : variable
+                        })
+    
+#   return redirect('/')