From 96a0d8cddfaf50d6601772e9aa0d88855b284804 Mon Sep 17 00:00:00 2001 From: =?utf8?q?Dawid=20Jagie=C5=82a?= Date: Thu, 10 Sep 2015 16:00:51 +0200 Subject: [PATCH] one letter sequence --- qcg/forms.py | 12 +++++++++--- qcg/views.py | 3 ++- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/qcg/forms.py b/qcg/forms.py index 13d0a5e..f669409 100644 --- 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 --- 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) -- 1.7.9.5