import string
import random
import os
+from qcg import constants
+from qcg.utils import chunks
# for Debugging
from pprint import pprint
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 PDBREF ONE_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))
for env in env_formset.cleaned_data if env and not env['DELETE']]
# Generowanie pliku inputowego
- #md_input=list()
md_input=generate_md_inputfile(params)
- filename='input.'+id_generator(6)+'.tmp'
- f = open(filename, 'w')
- # for Debugging
- for idx in md_input:
- print idx
- f.write("%s\n" % idx)
- f.close()
- os.remove(filename)
-
+ 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)
+ for chunk in chunks('\n'.join([str(i) for i in md_input] ), 4096):
+ ftp.stream.put(chunk)
+ ftp.stream.put(None)
+ ftp.wait()
+
params['persistent'] = True
# Debugging parametrów
- pprint(params)
+ #pprint(params)
job_desc = to_job_desc(params, request.session['proxy'])
template.save()
return redirect(template)
-
- # wyłączenie wysyłania zadania
- '''
+
job = job_desc.submit()
messages.success(request,
format_html('<span class="glyphicon glyphicon-info-sign" aria-hidden="true"></span> '
u'Zlecono zadanie <em>{}</em>.', job.job_id))
- '''
+
return redirect('jobs')
else:
form = JobDescriptionForm(initial=form_data)