X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=qcg%2Fviews.py;h=cd8992edc16111959883e7d2ce56c8e9ddb2aa83;hb=96a0d8cddfaf50d6601772e9aa0d88855b284804;hp=2dc5e8f09da2fab9c07344623f97a842d4e106b9;hpb=dd8e6b0785c78c42c3866f161dd853a54e47275a;p=qcg-portal.git diff --git a/qcg/views.py b/qcg/views.py index 2dc5e8f..cd8992e 100644 --- a/qcg/views.py +++ b/qcg/views.py @@ -22,10 +22,20 @@ from filex.forms import HostPathNameForm, RenameForm, ArchiveForm, HostPathForm 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') @@ -154,9 +164,7 @@ def jobs_list(request): 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 @@ -164,10 +172,70 @@ def task_details(request, job_id, task_id): 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 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)) + 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): @@ -185,11 +253,29 @@ 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 + 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) + job_desc = to_job_desc(params, request.session['proxy']) if save_template: @@ -201,12 +287,14 @@ def job_submit(request, template_id=None): return redirect(template) + # wyłączenie wysyłania zadania - zakomentować poniżej + job = job_desc.submit() messages.success(request, format_html(' ' - 'Zlecono zadanie {}.', job.job_id)) - + u'Zlecono zadanie {}.', job.job_id)) + return redirect('jobs') else: form = JobDescriptionForm(initial=form_data) @@ -307,6 +395,25 @@ def template_delete(request, template_id): template.delete() messages.success(request, format_html(' ' - 'Usunięto szablon {}.', template.name)) + u'Usunięto szablon {}.', 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(' {}' + 'Nie udało się zapisać szablonu!', template_form.errors)) + + return redirect(job)