From a2e1f491fcf3227562136b78a511676b7b8f14d4 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 25 Jan 2018 20:06:27 +0100 Subject: [PATCH] remd preminim maxfun input --- django_simple/todo/forms.py | 3 +++ django_simple/todo/jobfiles.py | 4 ++++ django_simple/todo/views.py | 1 + 3 files changed, 8 insertions(+) diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py index 61b9144..38fe634 100644 --- 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
'+ + '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 --- 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 --- 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"] -- 1.7.9.5