one letter sequence

diff --git a/qcg/forms.py b/qcg/forms.py
index 13d0a5e..f669409 100644 (file)
--- a/qcg/forms.py
+++ b/qcg/forms.py
@@ -189,9 +189,12 @@ class JobDescriptionForm(forms.Form):
         else:
             data['application'] = [u'unres-e0ll2y']
 
-        '''if data['master_file']:
-            self.add_error('master_file', u"Należy podać plik główny. :"+data['master_file'])
-        '''
+        if data['pdb_file']== None:
+            self.add_error('pdb_file', u"Należy podać plik PDB.")
+
+        if data['sequence']== '':
+            self.add_error('sequence', u"Należy podać sekwencję aminokwasów.")
+        
         if data['procs'] and data['nodes']:
             self.add_error(None, u"Zdefiniuj tylko jedno z pól: liczbę procesów lub topologię węzłów")
 
@@ -245,6 +248,9 @@ class JobDescriptionForm(forms.Form):
 
     def clean_pdb_file(self):
         return self._gsiftp_suffix(self.cleaned_data['pdb_file'])
+    
+    def clean_sequence(self):
+        return self.cleaned_data['sequence'].strip(' \t\n\r')
 
     @staticmethod
     def _gsiftp_suffix(url):

diff --git a/qcg/views.py b/qcg/views.py
index 29332de..cd8992e 100644 (file)
--- a/qcg/views.py
+++ b/qcg/views.py
@@ -200,7 +200,7 @@ def generate_md_inputfile(params):
     opis=params['note'][:80]
     md_input.append(encoding.smart_str(opis, encoding='ascii', errors='ignore'))
     # Dane kontrolne obliczeń
-    md_input.append('SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2')
+    md_input.append('SEED=-3059743 PDBREFONE_LETTER MD EXTCONF RESCALE_MODE=2')
     ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
     ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf'
     md_input.append('{:<79}&'.format(ctl_data))
@@ -262,6 +262,7 @@ def job_submit(request, template_id=None):
             md_input=generate_md_inputfile(params)
             url=os.path.splitext(params['pdb_file'])[0]+'_MD_genarated.inp'
             params['master_file']=url
+            params['stage_in'].append(params['pdb_file'])
             # Upload
             ftp = FTPOperation(request.session['proxy'])
             ftp.put(url)