+ if task.md_pdbref and task.type=='remd':
+
+ for i in range(1,6):
+ with open(task.jobdirname+'/file_wham_T'+str(int(task.remd_cluter_temp))+'K_000'+str(i)+'.pdb', 'r') as f:
+ line=f.readline()
+ if i==1:
+ task.remd_model1=' '.join(line.split()[-6:])
+ elif i==2:
+ task.remd_model2=' '.join(line.split()[-6:])
+ elif i==3:
+ task.remd_model3=' '.join(line.split()[-6:])
+ elif i==4:
+ task.remd_model4=' '.join(line.split()[-6:])
+ 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(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]
+
+
+