From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sat, 2 Dec 2017 23:07:33 +0000 (+0100)
Subject: remd output and tutorial update
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=041ac85ddbd6a090a7b0973acb8caaa6a1db2089;hp=4ee580e4a025a774028a4f13b97491f6a138f4ad;p=django_unres.git

remd output and tutorial update
---

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 63fe90e..57c815a 100644
Binary files a/static/remd1.png and b/static/remd1.png differ
diff --git a/static/remd9.png b/static/remd9.png
index 6640cb1..4498b7f 100644
Binary files a/static/remd9.png and b/static/remd9.png differ