mremd sync option

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 5f4d176..50e8429 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -526,6 +526,7 @@ class TaskForm_remd_a(forms.Form):
 #     remd_rest1file = forms.BooleanField(required=False,label='single restart file',initial='true')
 
      md_respa = forms.BooleanField(required=False,initial=True,label='RESPA')
+     remd_sync = forms.BooleanField(required=False,initial=True,label='REMD_SYNC')
 
      boxx = forms.FloatField(label='Box X',initial=1000.0,
                        help_text='box x dimension')

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index c2415bc..3addc98 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -235,8 +235,10 @@ CUTOFF=7.00000 WCORR4=0.00000"""
           
           type_line2 = 'nrep='+str(instance.remd_nrep) \
              +' nstex='+str(instance.remd_nstex) \
-             +' tlist mlist sync nsyn='+str(instance.remd_nstex)\
+             +' tlist mlist nsyn='+str(instance.remd_nstex)\
              +' traj1file  rest1file TRAJCACHE=200'
+          if instance.remd_sync:
+             type_line2 = type_line2 + ' sync '
 
        if instance.md_start == 'pdbstart':
              type_line = type_line + ' preminim cart'

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index 55ef62f..7b35559 100644 (file)
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -86,6 +86,7 @@ class Task(models.Model):
     remd_multi_m = models.TextField(max_length=1000,default='["1", "1", "1", "1", "1", "1", "1", "1"]')
 #    remd_traj1file = models.BooleanField(default=True)
 #    remd_rest1file = models.BooleanField(default=True)
+    remd_sync = models.BooleanField(default=True)
     remd_cluter_temp = models.FloatField(default=280) 
     remd_model1 = models.TextField(default='')
     remd_model2 = models.TextField(default='')

diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index 9907d7a..386120e 100644 (file)
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -175,10 +175,6 @@ Created {{ task.created_date  }}
                            <div class="col-md-6">{{ task.md_pdbref}}</div>
                        </li>           
                        <li class="list-group-item task-item">
-                           <div class="col-md-6"> respa </div>
-                           <div class="col-md-6">{{ task.md_respa}}</div>
-                       </li>           
-                       <li class="list-group-item task-item">
                            <div class="col-md-6"> temperature </div>
                            <div class="col-md-6">{{ task.md_temp}}</div>
                        </li>           
@@ -292,10 +288,6 @@ Created {{ task.created_date  }}
                        </li>           
                        {% endif %}
                        <li class="list-group-item task-item">
-                           <div class="col-md-6"> respa </div>
-                           <div class="col-md-6">{{ task.md_respa}}</div>
-                       </li>           
-                       <li class="list-group-item task-item">
                            <div class="col-md-6"> nstep </div>
                            <div class="col-md-6">{{ task.md_nstep}}</div>
                        </li>           
@@ -312,6 +304,10 @@ Created {{ task.created_date  }}
                            <div class="col-md-6">{{ task.remd_nstex}}</div>
                        </li>           
                        <li class="list-group-item task-item">
+                           <div class="col-md-6"> sync </div>
+                           <div class="col-md-6">{{ task.remd_sync}}</div>
+                       </li>           
+                       <li class="list-group-item task-item">
                            <div class="col-md-6"> ntwx </div>
                            <div class="col-md-6">{{ task.md_ntwx}}</div>
                        </li>                                   

diff --git a/django_simple/todo/templates/details1.html b/django_simple/todo/templates/details1.html
index 711ee45..dc22a27 100644 (file)
--- a/django_simple/todo/templates/details1.html
+++ b/django_simple/todo/templates/details1.html
@@ -173,10 +173,6 @@ Created {{ task.created_date  }}
                            <div class="col-md-6">{{ task.md_pdbref}}</div>
                        </li>           
                        <li class="list-group-item task-item">
-                           <div class="col-md-6"> respa </div>
-                           <div class="col-md-6">{{ task.md_respa}}</div>
-                       </li>           
-                       <li class="list-group-item task-item">
                            <div class="col-md-6"> temperature </div>
                            <div class="col-md-6">{{ task.md_temp}}</div>
                        </li>           
@@ -290,10 +286,6 @@ Created {{ task.created_date  }}
                        </li>           
                        {% endif %}
                        <li class="list-group-item task-item">
-                           <div class="col-md-6"> respa </div>
-                           <div class="col-md-6">{{ task.md_respa}}</div>
-                       </li>           
-                       <li class="list-group-item task-item">
                            <div class="col-md-6"> nstep </div>
                            <div class="col-md-6">{{ task.md_nstep}}</div>
                        </li>           
@@ -310,6 +302,11 @@ Created {{ task.created_date  }}
                            <div class="col-md-6">{{ task.remd_nstex}}</div>
                        </li>           
                        <li class="list-group-item task-item">
+                           <div class="col-md-6"> sync </div>
+                           <div class="col-md-6">{{ task.remd_sync}}</div>
+                       </li>           
+
+                       <li class="list-group-item task-item">
                            <div class="col-md-6"> ntwx </div>
                            <div class="col-md-6">{{ task.md_ntwx}}</div>
                        </li>                                   

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index bdecfd9..94f75c9 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -806,6 +806,7 @@ def add_remd_a(request,task_id):
              task.md_ntwe=form.cleaned_data["md_ntwe"]
              task.md_ntwx=form.cleaned_data["md_ntwx"]             
              task.md_respa=form.cleaned_data["md_respa"]
+             task.remd_sync=form.cleaned_data["remd_sync"]
              if any(c.islower() for c in seq):
               task.md_respa=False
               task.damino=True