restart for md and remd

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 8ad5060..d9525b0 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -292,6 +292,7 @@ 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
 
              basename = str(task.owner)
              suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
@@ -380,6 +381,7 @@ 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"]
@@ -452,6 +454,7 @@ 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
@@ -669,6 +672,7 @@ 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"]
@@ -901,6 +905,44 @@ 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)
+    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)
+      ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)            
+      os.chdir('..')
+    elif task.type == 'remd':
+      os.chdir(task.jobdirname)
+      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')
+      ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs8.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)            
+      os.chdir('..')
+    return redirect('/')
+
+
 def refresh_done1(request, task_id):
     task = get_object_or_404(Task, id=task_id)
     user = task.owner