From: Dawid Jagieła <lightnir@gmail.com>
Date: Mon, 7 Sep 2015 14:03:46 +0000 (+0200)
Subject: dodane pole z sekwencja
X-Git-Tag: v1.1~43
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=bb22ef5ff00541b1e6c248b780bad42d591d2382;p=qcg-portal.git

dodane pole z sekwencja
---

diff --git a/qcg/forms.py b/qcg/forms.py
index 491ad30..3427317 100644
--- a/qcg/forms.py
+++ b/qcg/forms.py
@@ -126,6 +126,8 @@ class JobDescriptionForm(forms.Form):
     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)
diff --git a/qcg/templates/qcg/job_submit_form.html b/qcg/templates/qcg/job_submit_form.html
index 69ad5c8..f44c109 100644
--- a/qcg/templates/qcg/job_submit_form.html
+++ b/qcg/templates/qcg/job_submit_form.html
@@ -21,17 +21,18 @@
         {% 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">
diff --git a/qcg/views.py b/qcg/views.py
index dfeebd3..5e8f0a0 100644
--- a/qcg/views.py
+++ b/qcg/views.py
@@ -187,6 +187,16 @@ def process_details(request, job, task=None):
 
     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):
@@ -210,6 +220,9 @@ 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