remd prob. correction format

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index f1fb202..9471370 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -406,6 +406,7 @@ def refresh_done(request):
                        
          task.results_text=text
 
+
          if task.md_pdbref and task.type=='remd':
          
           for i in range(1,6):
@@ -422,6 +423,28 @@ def refresh_done(request):
                  elif i==5:
                      task.remd_model5=' '.join(line.split()[-6:])
 
+         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: