print remd tmscore

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 9471370..7341c93 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -423,6 +423,30 @@ 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+' TM-score='+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:
 

diff --git a/files/pbs8.csh b/files/pbs8.csh
index 558822e..48b9efe 100755 (executable)
--- a/files/pbs8.csh
+++ b/files/pbs8.csh
@@ -72,5 +72,11 @@ ln -s file_wham_T*K_ave.pdb ave
 rm ave
 /users2/local/pymol_1.6/pymol -c ../files/model.pml
 
+/big/appl/bin/tmscore MODEL1.pdb plik.pdb > tmscore1.out
+/big/appl/bin/tmscore MODEL2.pdb plik.pdb > tmscore2.out
+/big/appl/bin/tmscore MODEL3.pdb plik.pdb > tmscore3.out
+/big/appl/bin/tmscore MODEL4.pdb plik.pdb > tmscore4.out
+/big/appl/bin/tmscore MODEL5.pdb plik.pdb > tmscore5.out
+
 #END
 touch finished