free energy and ave rmsd for models in remd

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index b2ad1c3..295a84a 100644 (file)
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -68,6 +68,11 @@ class Task(models.Model):
 #    remd_traj1file = models.BooleanField(default=True)
 #    remd_rest1file = models.BooleanField(default=True)
     remd_cluter_temp = models.FloatField(default=280) 
+    remd_model1 = models.TextField(default='')
+    remd_model2 = models.TextField(default='')
+    remd_model3 = models.TextField(default='')
+    remd_model4 = models.TextField(default='')
+    remd_model5 = models.TextField(default='')
     
 # system    
     ready = models.BooleanField(default=False)

diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index 1538998..fa09780 100644 (file)
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -348,7 +348,9 @@ Created {{ task.created_date  }}
 
                        <li class="list-group-item task-item">
                          <div class="col-xs-10"> model1 after conversion
-                         to allatom with PULCHRA and SCWRL</div>
+                         to allatom with PULCHRA and SCWRL
+                         {{ task.remd_model1|linebreaks }}
+                         </div>
                          <div class="col-xs-10"> 
                          <a
                          href="/myfiles/download-file/{{task.jobdirname}}/MODEL1.pdb">
@@ -358,7 +360,9 @@ Created {{ task.created_date  }}
                        </li>
                        <li class="list-group-item task-item">
                          <div class="col-xs-10"> model2 after conversion
-                         to allatom with PULCHRA and SCWRL</div>
+                         to allatom with PULCHRA and SCWRL
+                         {{ task.remd_model2|linebreaks }}
+                         </div>
                          <div class="col-xs-10"> 
                          <a
                          href="/myfiles/download-file/{{task.jobdirname}}/MODEL2.pdb">
@@ -368,7 +372,9 @@ Created {{ task.created_date  }}
                        </li>
                        <li class="list-group-item task-item">
                          <div class="col-xs-10"> model3 after conversion
-                         to allatom with PULCHRA and SCWRL</div>
+                         to allatom with PULCHRA and SCWRL
+                         {{ task.remd_model3|linebreaks }}
+                         </div>
                          <div class="col-xs-10"> 
                          <a
                          href="/myfiles/download-file/{{task.jobdirname}}/MODEL3.pdb">
@@ -378,7 +384,9 @@ Created {{ task.created_date  }}
                        </li>
                        <li class="list-group-item task-item">
                          <div class="col-xs-10"> model4 after conversion
-                         to allatom with PULCHRA and SCWRL</div>
+                         to allatom with PULCHRA and SCWRL
+                         {{ task.remd_model4|linebreaks }}
+                         </div>
                          <div class="col-xs-10"> 
                          <a
                          href="/myfiles/download-file/{{task.jobdirname}}/MODEL4.pdb">
@@ -388,7 +396,9 @@ Created {{ task.created_date  }}
                        </li>
                        <li class="list-group-item task-item">
                          <div class="col-xs-10"> model5 after conversion
-                         to allatom with PULCHRA and SCWRL</div>
+                         to allatom with PULCHRA and SCWRL
+                         {{ task.remd_model5|linebreaks }}
+                         </div>
                          <div class="col-xs-10"> 
                          <a
                          href="/myfiles/download-file/{{task.jobdirname}}/MODEL5.pdb">

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 521517a..2134ae5 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -400,9 +400,24 @@ def refresh_done(request):
                if 'Total wall' in line:
                   text=text+line
                        
-
          task.results_text=text
 
+         if task.md_pdbref:
+         
+          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:])
+
 
          task.save()
       elif os.path.isfile(task.jobdirname+'/file_GB000.stat') and not task.done: