remd preminim maxfun input

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 61b9144..38fe634 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -422,6 +422,9 @@ class TaskForm_remd_a(forms.Form):
                   help_text='coupling to the thermal bath (Berendsen)')
      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
                   help_text='scaling of the friction coefficients (Langevin)')
+     min_maxfun = forms.IntegerField(label='MAXFUN',initial=5000,
+                  help_text='preminim maximum number of function evaluations<br>'+
+                  'used for start from pdb or random start')
      remd_nrep = forms.IntegerField(label='NREP',initial=8,
                   help_text='number of replicas')
      remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index cdb07e7..df2ce65 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -221,6 +221,10 @@ CUTOFF=7.00000 WCORR4=0.00000"""
        f.write(word_list[-1]+'\n')
           
        if instance.md_start == 'pdbstart':
+        if instance.type == 'remd' :
+         f.write('print_min_ini print_min_res print_min_stat maxfun='+
+           str(instance.min_maxfun)+'\n')
+        else:
          f.write('print_min_ini print_min_res print_min_stat\n')
 
        

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 2db5186..45c3f24 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -552,6 +552,7 @@ def add_remd_a(request,task_id):
              task.md_lang=form.cleaned_data["md_lang"]
              task.md_tau=form.cleaned_data["md_tau"]
              task.md_scal_fric=form.cleaned_data["md_scal_fric"]
+             task.min_maxfun=form.cleaned_data["min_maxfun"]
              task.remd_nrep=form.cleaned_data["remd_nrep"]
              task.remd_nstex=form.cleaned_data["remd_nstex"]
              task.md_ntwx=form.cleaned_data["md_ntwx"]