X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fviews.py;h=4db374750591bc07de6cca8f49d0e90c695c7651;hb=d368b6f6d2c47c7f30ca7a0d8dfb02c73de314da;hp=33276acee3b1973d718ae0707fcea2a3d0f1b5bd;hpb=03c96699333f5c45ba11d3e1da84b4f471e52ace;p=django_unres.git

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 33276ac..4db3747 100644
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -10,6 +10,10 @@ import json
 from lazysignup.decorators import allow_lazy_user
 from lazysignup.utils import is_lazy_user
 import random
+import logging
+
+logging.basicConfig()
+logger = logging.getLogger(__name__)
 
 res_codes = [
                 # 20 canonical amino acids
@@ -30,23 +34,49 @@ res_codes = [
 
 three_to_one = dict(res_codes)
 
-def load_pdbid(pdbid,dirname):
-    os.mkdir(dirname)
+def dock_box(file):
+   import math
+   coord = list()
+   for line in file:
+            if line[0:6] == 'ATOM  ' and line[13:15] == 'CA':
+              x=float(line[30:38])
+              y=float(line[38:46])
+              z=float(line[46:54])
+              coord.append([x, y, z])
+            if line[0:3] == 'END':
+              break
+   maxd=0
+   l=len(coord)
+   for i in xrange(l):
+      for j in xrange(i+1,l):
+        p1=coord[i]
+        p2=coord[j]
+        d=(p1[0]-p2[0])**2 + (p1[1]-p2[1])**2 + (p1[2]-p2[2])**2
+        if d > maxd:
+          maxd=d
+   return math.sqrt(maxd)
+
+
+def load_pdbid(pdbid,dirname,filename='plik.pdb'):
+    if (not os.path.isdir(dirname)):
+       os.mkdir(dirname)
     if len(pdbid)==4:
        file,header=urllib.urlretrieve('http://files.rcsb.org/download/'+pdbid+'.pdb',
-                     dirname+'/plik.pdb')     
+                     dirname+'/'+filename)     
     else:
        chain=pdbid[5]
        pdbid=pdbid[:4]
        pdb_tmp=urllib.urlopen('http://files.rcsb.org/download/'+pdbid+'.pdb')
-       with open(dirname+'/plik.pdb', 'w') as outfile:
+       with open(dirname+'/'+filename, 'w') as outfile:
         for line in pdb_tmp:
           if line[0:6] == 'SSBOND' and line[15] == chain and line[29] == chain:
             outfile.write(line)
           if line[0:6] == 'ATOM  ' and line[21] == chain:
             outfile.write(line)
+          if line[0:6] == 'ENDMDL':
+            break
        pdb_tmp.close()
-       file=dirname+'/plik.pdb'
+       file=dirname+'/'+filename
        
     return(file)
 
@@ -158,8 +188,9 @@ def index(request):
     user = request.user
     tasks = Task.objects.filter(owner=user).order_by('-created_date')
     variable = ''
+    tasks_count = Task.objects.filter(owner=user).count()
     return render(request, "index.html", {
-            'tasks': tasks, 'alldone': 0
+            'tasks': tasks, 'alldone': 0, 'tasks_count':tasks_count
         })
 
 @login_required
@@ -289,6 +320,9 @@ def add_md(request,task_id):
              task.md_start=form.cleaned_data["md_start"]
              task.md_temp=form.cleaned_data["md_temp"]
              task.md_nstep=form.cleaned_data["md_nstep"]
+             task.md_total_steps=task.md_nstep
+             if task.md_nstep<250000:
+                 task.md_ntwx=100
 
              basename = str(task.owner)
              suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
@@ -314,6 +348,10 @@ def add_md(request,task_id):
              if task.md_start != "pdbstart":
                 task.ssbond=''
 
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+              task.damino=True
+
              task.ready=True
              
              task.save()
@@ -373,6 +411,7 @@ def add_md_a(request,task_id):
 
              task.md_temp=form.cleaned_data["md_temp"]
              task.md_nstep=form.cleaned_data["md_nstep"]
+             task.md_total_steps=task.md_nstep
              task.md_ntwe=form.cleaned_data["md_ntwe"]
              task.md_ntwx=form.cleaned_data["md_ntwx"]
              task.md_dt=form.cleaned_data["md_dt"]
@@ -382,6 +421,9 @@ def add_md_a(request,task_id):
              task.md_mdpdb=form.cleaned_data["md_mdpdb"]
              task.unres_ff=form.cleaned_data["unres_ff"]
              task.md_respa=form.cleaned_data["md_respa"]             
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+              task.damino=True
              task.boxx=form.cleaned_data["boxx"]
              task.boxy=form.cleaned_data["boxy"]             
              task.boxz=form.cleaned_data["boxz"]             
@@ -442,6 +484,11 @@ def add_remd(request,task_id):
              task.md_seed=form.cleaned_data["md_seed"]
 
              task.md_nstep=form.cleaned_data["md_nstep"]
+             task.md_total_steps=task.md_nstep
+
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+              task.damino=True
 
 
              task.ready=True
@@ -655,6 +702,7 @@ def add_remd_a(request,task_id):
 
              task.md_seed=form.cleaned_data["md_seed"]
              task.md_nstep=form.cleaned_data["md_nstep"]
+             task.md_total_steps=task.md_nstep
              task.md_dt=form.cleaned_data["md_dt"]
              task.md_lang=form.cleaned_data["md_lang"]
              task.md_tau=form.cleaned_data["md_tau"]
@@ -665,6 +713,10 @@ def add_remd_a(request,task_id):
              task.md_ntwx=form.cleaned_data["md_ntwx"]             
              task.md_ntwe=form.cleaned_data["md_ntwe"]
              task.md_respa=form.cleaned_data["md_respa"]
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+              task.damino=True
+             
 #             task.remd_traj1file=form.cleaned_data["remd_traj1file"]
 #             task.remd_rest1file=form.cleaned_data["remd_rest1file"]
 
@@ -689,6 +741,207 @@ def add_remd_a(request,task_id):
     return render(request, 'edit.html', {'form': form, 'task':task, 'basic_adv':basic_adv, 'p_type':p_type})
 
 @login_required
+def add_dock(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':'1BON:A','pdbid2':'1BON:B','md_seed':-12396738,'md_nstep':500000}
+        form = TaskForm_dock(initial=data)     
+     else:
+        form = TaskForm_dock(request.POST,request.FILES)
+        if form.is_valid():
+             task.name=form.cleaned_data["name"]
+             task.type="dock"
+
+             basename = str(task.owner)
+             suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
+             task.jobdirname = "_".join([basename, suffix])
+
+             pdbid=form.cleaned_data["pdbid"]
+             if pdbid:
+              task.myfile1=load_pdbid(pdbid,task.jobdirname)
+              task.pdbcode=pdbid
+             else:
+              task.myfile1=form.cleaned_data["file1"]
+
+             pdbid2=form.cleaned_data["pdbid2"]
+             if pdbid2:
+              task.myfile2=load_pdbid(pdbid2,task.jobdirname,'plik2.pdb')
+              task.pdbcode2=pdbid2
+              seq2,ssbond2=from_pdb(task.myfile2)
+             else:
+              task.myfile2=form.cleaned_data["file2"]
+              if not task.myfile2:
+                seq2=seq_add_x(form.cleaned_data["md_seq"])
+                task.md_seq2=seq2
+              else:
+                seq2,ssbond2=from_pdb(task.myfile2)
+
+             task.md_ntwx=task.remd_nstex 
+             task.md_start="pdbstart"
+             task.remd_multi_m='["3", "3", "3", "3", "3", "3", "3", "3"]'
+             if task.md_seq2 =='':  
+               task.md_pdbref=True
+             task.md_respa=False
+             task.ssbond=""
+             task.dock_peptide=form.cleaned_data["dock_peptide"]
+
+             task.md_seq=""
+
+             seq1,ssbond1=from_pdb(task.myfile1)
+
+             
+             if seq1[-1]=='X' and seq2[0]=='X':
+              seq=seq1+seq2
+             elif seq1[-1]!='X' and seq2[0]!='X':
+              seq=seq1+'XX'+seq2
+             else:
+              seq=seq1+'X'+seq2
+             
+             for i in range(0,len(seq),40):
+                task.md_seq=task.md_seq+seq[i:i+40]+" "
+
+             task.md_seed=form.cleaned_data["md_seed"]
+
+             task.md_nstep=form.cleaned_data["md_nstep"]
+             task.md_total_steps=task.md_nstep
+
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+              task.damino=True
+
+             box1=dock_box(task.myfile1)
+             if task.myfile2:
+              box2=dock_box(task.myfile2)
+             else:
+              box2=len(task.md_seq2)*2.0
+             task.boxx=(box1+box2)*1.2+20
+             task.boxy=(box1+box2)*1.2+20
+             task.boxz=(box1+box2)*1.2+20
+             
+             task.ready=True
+
+             
+             
+             task.save()
+             if is_lazy_user(request.user):
+              return redirect('/details1/'+str(task.owner)+'/'+str(task.id)+'/')             
+             else:
+              return redirect('/')
+    else:
+        data= {'name':task.name,'md_seed':-random.randint(10000000,99999999)}
+        form = TaskForm_dock(initial=data)
+    basic_adv=True
+    p_type='docking'
+    return render(request, 'edit.html', {'form': form, 'task':task, 'basic_adv':basic_adv, 'p_type':p_type})
+
+@login_required
+def add_dock_a(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':'2HPL:A','md_seq':'DDLYG','dock_peptide':True,'md_seed':-39912345,'md_nstep':600000}
+        form = TaskForm_dock_a(initial=data)     
+        task.example='dock_peptide'
+        task.save()
+     else:
+        form = TaskForm_dock_a(request.POST,request.FILES)
+        if form.is_valid():
+             task.name=form.cleaned_data["name"]
+             task.type="dock"
+
+             basename = str(task.owner)
+             suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
+             task.jobdirname = "_".join([basename, suffix])
+
+             pdbid=form.cleaned_data["pdbid"]
+             if pdbid:
+              task.myfile1=load_pdbid(pdbid,task.jobdirname)
+              task.pdbcode=pdbid
+             else:
+              task.myfile1=form.cleaned_data["file1"]
+              
+             pdbid2=form.cleaned_data["pdbid2"]
+             if pdbid2:
+              task.myfile2=load_pdbid(pdbid2,task.jobdirname,'plik2.pdb')
+              task.pdbcode2=pdbid2
+              seq2,ssbond2=from_pdb(task.myfile2)
+             else:
+              task.myfile2=form.cleaned_data["file2"]
+              if not task.myfile2:
+                seq2=seq_add_x(form.cleaned_data["md_seq"])
+                task.md_seq2=seq2
+              else:
+                seq2,ssbond2=from_pdb(task.myfile2)
+              
+
+             task.md_ntwx=task.remd_nstex 
+             task.md_start="pdbstart"
+             if task.md_seq2 =='':
+               task.md_pdbref=True
+             task.md_respa=False
+             task.ssbond=""
+             task.dock_peptide=form.cleaned_data["dock_peptide"]
+              
+             task.md_seq=""
+
+             seq1,ssbond1=from_pdb(task.myfile1)
+             
+             if seq1[-1]=='X' and seq2[0]=='X':
+              seq=seq1+seq2
+             elif seq1[-1]!='X' and seq2[0]!='X':
+              seq=seq1+'XX'+seq2
+             else:
+              seq=seq1+'X'+seq2
+             
+             for i in range(0,len(seq),40):
+                task.md_seq=task.md_seq+seq[i:i+40]+" "
+
+             task.md_seed=form.cleaned_data["md_seed"]
+
+             task.md_nstep=form.cleaned_data["md_nstep"]
+             task.md_total_steps=task.md_nstep
+             
+             task.md_dt=form.cleaned_data["md_dt"]
+             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"]             
+             task.md_ntwe=form.cleaned_data["md_ntwe"]
+
+             task.remd_cluter_temp=form.cleaned_data["remd_cluter_temp"]
+             task.remd_cluster_n=form.cleaned_data["remd_cluster_n"]
+             task.unres_ff=form.cleaned_data["unres_ff"]
+
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+              task.damino=True
+
+             box1=dock_box(task.myfile1)
+             if task.myfile2:
+              box2=dock_box(task.myfile2)
+             else:
+              box2=len(task.md_seq2)*2.0
+             task.boxx=(box1+box2)*1.2+20
+             task.boxy=(box1+box2)*1.2+20
+             task.boxz=(box1+box2)*1.2+20
+
+             task.save()
+             return redirect('addmlist',task_id=task.id)
+
+    else:
+        data= {'name':task.name,'md_seed':-random.randint(10000000,99999999)}
+        form = TaskForm_dock_a(initial=data)
+    basic_adv=False
+    p_type='docking - advanced options'
+    return render(request, 'edit.html', {'form': form, 'task':task, 'basic_adv':basic_adv, 'p_type':p_type})
+
+
+
+@login_required
 def addmlist(request,task_id):
     task = get_object_or_404(Task, id=task_id)
     if request.method == 'POST':
@@ -710,6 +963,12 @@ def addmlist(request,task_id):
         'temperatures':
         '["270", "280", "290", "300", "310", "320", "330", "340"]'
         }
+      elif  task.example == 'dock_peptide':
+        data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
+        '["4", "8", "4", "4", "4", "4", "4", "4"]',
+        'temperatures':
+        '["270", "280", "290", "300", "310", "320", "330", "345"]'
+        }
       elif task.unres_ff == 'FF2':
         data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
         '["1", "1", "1", "1", "1", "1", "1", "1"]',
@@ -730,18 +989,106 @@ def addmlist(request,task_id):
 @login_required
 def details(request,task_id):
     task = get_object_or_404(Task, id=task_id)
-    return render(request, "details.html",{'task':task})
+    try:
+     remd_models=json.loads(task.remd_models)
+    except:
+     remd_models=[]
+     remd_models.append(task.remd_model1)
+     remd_models.append(task.remd_model2)
+     remd_models.append(task.remd_model3)
+     remd_models.append(task.remd_model4)
+     remd_models.append(task.remd_model5)
+    return render(request, "details.html",{'task':task,'remd_models':remd_models,'range':range(1,task.remd_cluster_n+1)})
 
 
 def details1(request,user_id,task_id):
     task = get_object_or_404(Task, id=task_id)
-    return render(request, "details1.html",{'task':task})
+    try:
+     remd_models=json.loads(task.remd_models)
+    except:
+     remd_models=[]
+     remd_models.append(task.remd_model1)
+     remd_models.append(task.remd_model2)
+     remd_models.append(task.remd_model3)
+     remd_models.append(task.remd_model4)
+     remd_models.append(task.remd_model5)
+    return render(request, "details1.html",{'task':task,'remd_models':remd_models,'range':range(1,task.remd_cluster_n+1)})
 
 
 @login_required
 def delete(request, task_id):
     Task.objects.get(id=task_id).delete()
     return redirect('/')
+    
+@login_required
+def restart(request, task_id):
+    task = get_object_or_404(Task, id=task_id)
+    restart0(task)
+    return redirect('/')
+   
+def add_restart_inp():
+    with open('file.inp','r') as f1, open ('file.inp.tmp','w') as f2:
+        for line in f1:
+          if 'reset_vel=' in line:
+            f2.write('{:79}'.format('restart'+line[7:]))
+          else:
+            f2.write(line)
+    os.remove('file.inp')
+    os.rename('file.inp.tmp','file.inp')
+    return 
+    
+def restart0(task):    
+    if os.path.isfile(task.jobdirname+'/finished'):    
+      os.remove(task.jobdirname+'/finished')
+    task.running =1
+    task.done=False
+    task.md_total_steps = task.md_total_steps+task.md_nstep
+    task.save()
+    if task.type == 'md':
+      os.chdir(task.jobdirname)
+      add_restart_inp()
+      ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)            
+      os.chdir('..')
+    elif task.type == 'remd' or task.type == 'dock':
+      os.chdir(task.jobdirname)
+      add_restart_inp()
+      tmp1=json.loads(task.remd_multi_m)
+      nreplicas=sum(map(int, tmp1))
+      with open('file_wham.inp','r') as f1, open ('file_wham.tmp','w') as f2:
+        for line in f1:
+          if 'rec_end=' in line:
+            rec=task.md_total_steps/task.md_ntwx
+            f2.write('nfile_cx=1 rec_start='+str(rec/10)
+               +' rec_end='+str(rec)+' totraj='+str(nreplicas)+'\n')
+          elif 'isampl=' in line:
+            if task.md_total_steps/task.md_ntwx*nreplicas<=8000:
+                isampl=1
+            else:
+                isampl=int(task.md_total_steps/task.md_ntwx*nreplicas/8000)
+            f2.write('{:79}'.format(' isampl='+str(isampl))+'&\n')
+          else:
+            f2.write(line)
+      os.remove('file_wham.inp')
+      os.rename('file_wham.tmp','file_wham.inp')
+      if task.type == 'dock':
+        with open('pbs8.csh','r') as f1, open ('pbs8.tmp','w') as f2:
+          for line in f1:
+            if 'generator_v13' in line:
+              f2.write('#'+line)
+            else:
+              f2.write(line)
+        os.remove('pbs8.csh')
+        os.rename('pbs8.tmp','pbs8.csh')
+      ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs8.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)            
+      os.chdir('..')
+    return
+
+def restart1(request, user_id, task_id):
+    task = get_object_or_404(Task, id=task_id)
+    user = task.owner
+    restart0(task)
+    return redirect('/details1/'+str(user)+'/'+str(task.id)+'/')
+    
 
 def refresh_done1(request, task_id):
     task = get_object_or_404(Task, id=task_id)
@@ -766,6 +1113,7 @@ def refresh_done1(request, task_id):
 def refresh_done(request):
     user = request.user
     tasks = Task.objects.filter(owner=user).order_by('-created_date')
+    tasks_count = Task.objects.filter(owner=user).count()
     alldone = 1
     for task in tasks:
       refresh_done0(task)
@@ -789,7 +1137,8 @@ def refresh_done(request):
      return render(request, "index.html", {
                 'tasks': tasks ,
                 'variable' : variable,
-                'alldone': alldone
+                'alldone': alldone,
+                'tasks_count':tasks_count
                         })
 
       
@@ -816,7 +1165,7 @@ def refresh_done0(task):
                if 'Total wall' in line:
                   text=text+line
                   
-           elif task.type=='remd':
+           elif task.type=='remd' or task.type=='dock':
              j=0
              text="Acceptance for replica exchanges and number of exchange attempts\n"
              for line in f:
@@ -834,25 +1183,17 @@ def refresh_done0(task):
          task.results_text=text
 
 
-         if task.md_pdbref and task.type=='remd':
+         remd_models=[]
+         if task.md_pdbref and task.type=='remd' or task.type=='dock' and task.md_seq2 == '':
          
-          for i in range(1,6):
+          for i in range(1,task.remd_cluster_n+1):
            try:
             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='Cluster1 '+' '.join(line.split()[-3:])
-                 elif i==2:
-                     task.remd_model2='Cluster2 '+' '.join(line.split()[-3:])
-                 elif i==3:
-                     task.remd_model3='Cluster3 '+' '.join(line.split()[-3:])
-                 elif i==4:
-                     task.remd_model4='Cluster4 '+' '.join(line.split()[-3:])
-                 elif i==5:
-                     task.remd_model5='Cluster5 '+' '.join(line.split()[-3:])
+                 remd_models.append('Cluster'+str(i)+' '+' '.join(line.split()[-3:]))
            except EnvironmentError:
             print 'file_wham_T*pdb open error'
-          for i in range(1,6):
+          for i in range(1,task.remd_cluster_n+1):
             with open(task.jobdirname+'/tmscore'+str(i)+'.out', 'r') as f:
                text=''
                for line in f:
@@ -863,20 +1204,30 @@ def refresh_done0(task):
                  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':  
+               remd_models[i-1]=remd_models[i-1]+text
+          
+          if task.type=='dock':
+           for i in range(1,task.remd_cluster_n+1):
+            with open(task.jobdirname+'/dockq_'+str(i)+'.out', 'r') as f:
+               text=''
+               for line in f:
+                 if 'Fnat' in line:
+                   text=' Fnat='+line.split()[1]
+                 if 'iRMS' in line:
+                   text=text+' iRMS='+line.split()[1]
+                 if 'LRMS' in line:
+                   text=text+' LRMS='+line.split()[1]
+                 if 'CAPRI' in line and not 'DockQ_CAPRI' in line:
+                   text=text+' CAPRI='+line.split()[1]
+                 if 'DockQ_CAPRI' in line:
+                   text=text+' DockQ_CAPRI= '+line.split()[1]
+                 if 'DockQ ' in line:
+                   text=text+' DockQ='+line.split()[1]
+
+               remd_models[i-1]=remd_models[i-1]+text
+#               logger.warning("models %d %s" % (i,remd_models))
+
+         if task.type=='remd' or task.type=='dock':  
           with open(task.jobdirname+'/file_cluster_clust.out_000', 'r') as f:
 
            for line in f:
@@ -884,25 +1235,34 @@ def refresh_done0(task):
                 i=0
                 for line1 in f:
                   i+=1
-                  if i>6:
+                  if i>task.remd_cluster_n:
                        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]
+                  try:
+                    remd_models[i-1]=remd_models[i-1]+' Cluster'+str(i)+' probability= '+line1.split()[-2]
+                  except:
+                    if len(line1.split())==4:
+                     remd_models.append(' Cluster'+str(i)+' probability= '+line1.split()[-2])
                      
-         
-
+         task.remd_models=json.dumps(remd_models)
+#         logger.warning("models%s" % task.remd_models)
          task.save()
       elif os.path.isfile(task.jobdirname+'/file_GB000.stat') and not task.done:
          if (task.type=='min'):
            task.running =1
+           with open(task.jobdirname+'/file.out_GB000', 'r') as f:
+              line=''
+              for line in f:
+                pass
+              if line != '':
+                last = line.split()[0]
+              else:
+                last = 0
+           try:
+              task.running=int(1+int(last)*100.0/task.min_maxmin)
+           except:
+              pass
+           if task.running>100:
+              task.running=100
          else:
            with open(task.jobdirname+'/file_GB000.stat', 'r') as f:
               line=''
@@ -919,3 +1279,24 @@ def refresh_done0(task):
 
     
       return  
+
+@login_required
+def zip_all_files(request, task_id):
+    import os, zipfile
+    from django.http import HttpResponse
+    from wsgiref.util import FileWrapper
+    from django.core.files.temp import NamedTemporaryFile
+
+    task = get_object_or_404(Task, id=task_id)
+
+    temp=NamedTemporaryFile()
+    archive = zipfile.ZipFile(temp, 'w', zipfile.ZIP_DEFLATED)
+    for (dirpath, dirnames, filenames) in os.walk(task.jobdirname):
+       for file1 in filenames:
+         archive.write(dirpath+"/"+file1,file1)
+    archive.close()
+    temp.seek(0)
+    wrapper = FileWrapper(temp)
+    response = HttpResponse(wrapper, content_type='application/zip')
+    response['Content-Disposition'] = 'attachment; filename=all.zip'
+    return response