new force field option

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

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 8732703..6f3a75e 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -125,6 +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=""
@@ -222,7 +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)
@@ -316,6 +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")
@@ -423,8 +425,32 @@ 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('file_cluster_clust.out_000', 'r') as f:
+          with open(task.jobdirname+'/file_cluster_clust.out_000', 'r') as f:
 
            for line in f:
              if 'sumprob' in line:
@@ -434,15 +460,15 @@ def refresh_done(request):
                   if i>6:
                        break
                   if i==1:
-                     task.remd_model1=task.remd_model1+'Cluster1 probability= '+line1.split()[2]
+                     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]
+                     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]
+                     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]
+                     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.remd_model5=task.remd_model5+' Cluster5 probability= '+line1.split()[2]