- 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
-
-
+ 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))