pdb_file = forms.CharField(label=u"Plik PDB", max_length=500, required=False)
retmin = forms.IntegerField(label=u"RETMIN", help_text=u"Dolny zakres temparatur dla wymiany replik", min_value=2, initial=250, required=False)
retmax = forms.IntegerField(label=u"RETMAX", help_text=u"Górny zakres temperatur dla wymiany replik", min_value=2, initial=450, required=False)
+ sequence = forms.CharField(label=u"Sekwencja", widget=forms.Textarea(attrs={'rows': 2, 'cols': 40}), required=False)
+
application = forms.ChoiceField(choices=APPLICATION_CHOICES, label=u"Aplikacja", required=False, initial='unres-gab') # TODO choices
master_file = forms.CharField(label=u"Plik główny", max_length=500, required=False)
{% bootstrap_field form.nrep layout="horizontal" %}
{% bootstrap_field form.nstex layout="horizontal" form_group_class="form-group collapse" %}
{% bootstrap_field form.pdb_file layout="horizontal" %}
-
+ {% bootstrap_field form.sequence layout="horizontal" %}
+
{% bootstrap_field form.retmin layout="horizontal" form_group_class="form-group collapse" %}
{% bootstrap_field form.retmax layout="horizontal" form_group_class="form-group collapse" %}
{% bootstrap_field form.master_file layout="horizontal" %}
- {% bootstrap_field form.application layout="horizontal" %}
+ <!-- {% bootstrap_field form.application layout="horizontal" %}
{% bootstrap_field form.executable layout="horizontal" form_group_class="form-group collapse" %}
{% bootstrap_field form.script layout="horizontal" form_group_class="form-group collapse" %}
{% bootstrap_field form.arguments layout="horizontal" %}
{% bootstrap_field form.note layout="horizontal" %}
- {% bootstrap_field form.grant layout="horizontal" form_group_class="form-group collapse" %}
+ {% bootstrap_field form.grant layout="horizontal" form_group_class="form-group collapse" %} -->
</fieldset>
<fieldset id="resources" class="tab-pane" role="tabpanel">
return {'job': job, 'task': task, 'form': form, 'env_formset': env_formset, 'template_form': template_form}
+def generate_mremd_inputfile(params, mremd_input):
+ mremd_input = list()
+ opis=params['note']
+ mremd_input.append(opis[:73])
+ mremd_input.append('SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2')
+
+
+
+
+ return mremd_input
@login_required
def job_submit(request, template_id=None):
for env in env_formset.cleaned_data if env and not env['DELETE']]
# tu wygenerować plik inputowy i go uploadować?
+ mremd_input=list()
+ print generate_mremd_inputfile(params,mremd_input)
+
params['persistent'] = True
# Debugging parametrów