from filex.ftp import FTPOperation, FTPError
from filex.views import make_url
from qcg.forms import FiltersForm, ColumnsForm, JobDescriptionForm, EnvFormSet, JobTemplateForm
+from qcg.models import JobTemplate
from qcg.utils import paginator_context, to_job_desc, to_form_data
from qcg.service import update_user_data, update_job, cancel, clean
+from django.utils import encoding
+import string
+import random
+import os
+from qcg import constants
+from qcg.utils import chunks
+# for Debugging
+from pprint import pprint
+
def index(request):
return render(request, 'qcg/base.html')
def job_details(request, job_id):
job = get_object_or_404(request.user.jobs.prefetch_related('tasks'), job_id=job_id)
- update_job(job, request.session['proxy'])
-
- return render(request, 'qcg/job.html', {'job': job})
+ return render(request, 'qcg/job.html', process_details(request, job))
@login_required
task = get_object_or_404(request.user.tasks.select_related('job').prefetch_related('allocations'),
job__job_id=job_id, task_id=task_id)
- update_job(task.job, request.session['proxy'])
-
- return render(request, 'qcg/task.html', {'task': task})
-
+ return render(request, 'qcg/task.html', process_details(request, task.job, task))
+
+
+def process_details(request, job, task=None):
+ if not job.terminated or not job.purged:
+ update_job(job, request.session['proxy'])
+
+ form_data = to_form_data(job.qcg_description)
+ env_formset_data = [{'name': name, 'value': value} for name, value in form_data.pop('env_variables', ())]
+
+ form = JobDescriptionForm(initial=form_data)
+ env_formset = EnvFormSet(initial=env_formset_data)
+ template_form = JobTemplateForm(initial={'name': (task and task.note) or u'Szablon z {}'.format(job.job_id)})
+
+ for field in form:
+ field.field.widget.attrs['disabled'] = 'True'
+ for env_form in env_formset:
+ for field in env_form:
+ field.field.widget.attrs['disabled'] = 'True'
+
+ return {'job': job, 'task': task, 'form': form, 'env_formset': env_formset, 'template_form': template_form}
+
+def generate_md_inputfile(params):
+ md_input = list()
+ # Opis pliku wyjsciowego
+ 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')
+ 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))
+ md_input.append('tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512')
+ # Paramatry pól siłowych
+ if params['force_field'] == 'GAB':
+ # Wagi pola GAB
+ md_input.append('WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &')
+ md_input.append('WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &')
+ md_input.append('WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &')
+ md_input.append('WVDWPP=0.11371 WHPB=1.00000 &')
+ md_input.append('CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0')
+ else:
+ # Wagi pola E0LLY
+ md_input.append('WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &')
+ md_input.append('WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &')
+ md_input.append('WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &')
+ md_input.append('WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 &')
+ md_input.append('CUTOFF=7.00000 WCORR4=0.00000')
+ # Plik PDB
+ md_input.append(params['pdb_file'].split('/')[-1])
+ # Sekwencja aminokwasów
+ md_input.append(len(params['sequence']))
+ seq_str=params['sequence']
+ while seq_str:
+ md_input.append(seq_str[:80])
+ seq_str=seq_str[80:]
+ md_input.append(' 0')
+ md_input.append(' 0')
+
+ return md_input
+
+
+def id_generator(size=6, chars=string.ascii_uppercase + string.digits):
+ return ''.join(random.choice(chars) for _ in range(size))
@login_required
def job_submit(request, template_id=None):
env_formset = EnvFormSet(request.POST, initial=env_formset_data)
template_form = JobTemplateForm(request.POST, prefix='template', instance=template)
- if form.is_valid() and env_formset.is_valid() and (not save_template or template_form.is_valid):
+ if form.is_valid() and env_formset.is_valid() and (not save_template or template_form.is_valid()):
params = form.cleaned_data
params['env_variables'] = [(env['name'], env['value'])
for env in env_formset.cleaned_data if env and not env['DELETE']]
+ # Generowanie pliku inputowego
+ md_input=generate_md_inputfile(params)
+ url=os.path.splitext(params['pdb_file'])[0]+'_MD_genarated.inp'
+ params['master_file']=url
+ # 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)
+
job_desc = to_job_desc(params, request.session['proxy'])
if save_template:
return redirect(template)
+ # wyłączenie wysyłania zadania - zakomentować poniżej
job = job_desc.submit()
messages.success(request,
format_html('<span class="glyphicon glyphicon-info-sign" aria-hidden="true"></span> '
- 'Zlecono zadanie <em>{}</em>.', job.job_id))
-
+ u'Zlecono zadanie <em>{}</em>.', job.job_id))
+
return redirect('jobs')
else:
form = JobDescriptionForm(initial=form_data)
template.delete()
messages.success(request, format_html('<span class="glyphicon glyphicon-info-sign" aria-hidden="true"></span> '
- 'Usunięto szablon <em>{}</em>.', template.name))
+ u'Usunięto szablon <em>{}</em>.', template.name))
return redirect('job_templates')
+
+
+@require_POST
+@login_required
+def job_save_template(request, job_id):
+ job = get_object_or_404(request.user.jobs, job_id=job_id)
+
+ template_form = JobTemplateForm(request.POST,
+ instance=JobTemplate(owner=request.user, description=job.qcg_description))
+
+ if template_form.is_valid():
+ template = template_form.save()
+
+ return redirect(template)
+
+ messages.error(request, format_html('<span class="glyphicon glyphicon-info-sign" aria-hidden="true"></span> {}'
+ 'Nie udało się zapisać szablonu!', template_form.errors))
+
+ return redirect(job)
projects / qcg-portal.git / blobdiff