From e07c89130d12b4fddfe8cbff93ea91a1c2128c10 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 24 Aug 2017 17:19:19 +0200 Subject: [PATCH] print remd tmscore --- django_simple/todo/views.py | 24 ++++++++++++++++++++++++ files/pbs8.csh | 6 ++++++ 2 files changed, 30 insertions(+) diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py index 9471370..7341c93 100644 --- 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 --- 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 -- 1.7.9.5