From 041ac85ddbd6a090a7b0973acb8caaa6a1db2089 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 3 Dec 2017 00:07:33 +0100 Subject: [PATCH] remd output and tutorial update --- django_simple/todo/views.py | 16 ++++++++-------- static/remd1.png | Bin 7583 -> 7583 bytes static/remd9.png | Bin 28111 -> 28111 bytes 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py index ce66ef0..61d5b61 100644 --- a/django_simple/todo/views.py +++ b/django_simple/todo/views.py @@ -601,15 +601,15 @@ def refresh_done0(task): elif task.type=='remd': j=0 - text="Acceptance for replica exchanges\n" + text="Acceptance for replica exchanges and number of exchange attempts\n" for line in f: if 'ACC' in line: j+=1 - text=text+line + text=text+' '.join(line.split()[2:])+"\n" if j==task.remd_nrep: j=1 - text="Acceptance for replica exchanges\n"+line + text="Acceptance for replica exchanges and number of exchange attempts\n"+' '.join(line.split()[2:])+"\n" if 'Total wall' in line: text=text+line @@ -624,15 +624,15 @@ def refresh_done0(task): 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:]) + task.remd_model1='Cluster1 '+' '.join(line.split()[-3:]) elif i==2: - task.remd_model2=' '.join(line.split()[-6:]) + task.remd_model2='Cluster2 '+' '.join(line.split()[-3:]) elif i==3: - task.remd_model3=' '.join(line.split()[-6:]) + task.remd_model3='Cluster3 '+' '.join(line.split()[-3:]) elif i==4: - task.remd_model4=' '.join(line.split()[-6:]) + task.remd_model4='Cluster4 '+' '.join(line.split()[-3:]) elif i==5: - task.remd_model5=' '.join(line.split()[-6:]) + task.remd_model5='Cluster5 '+' '.join(line.split()[-3:]) except EnvironmentError: print 'file_wham_T*pdb open error' for i in range(1,6): diff --git a/static/remd1.png b/static/remd1.png index 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