def molecule_detail(request, molecule):
job_form = JobForm.get_form(request, molecule)
mol_form = MoleculeForm(request.REQUEST)
job_is_valid = job_form.is_valid(request.method)
mol_is_valid = mol_form.is_valid()
if job_is_valid and mol_is_valid:
return job_form.get_results(request, molecule, mol_form)
elif request.is_ajax():
job_form_html = render_crispy_form(
job_form, context=RequestContext(request))
mol_form_html = render_crispy_form(
mol_form, context=RequestContext(request))
a = {
"success": False,
"job_form_html": job_form_html,
"mol_form_html": mol_form_html,
}
return HttpResponse(json.dumps(a), content_type="application/json")
a = get_molecule_info_status(molecule)
a["job_form"] = job_form
a["mol_form"] = MoleculeForm()
return render(request, "chem/molecule_detail.html", a)
def test_get_molecule_info(self):
name = "24a_TON"
results = utils.get_molecule_info_status(name)
del results["features"]
del results["property_predictions"]
expected = {
'molecule': '24a_TON',
# 'property_predictions': (
# ("H**O", "h**o", "eV", -5.6866366091077571),
# ("LUMO", "lumo", "eV", -2.1298787902985779),
# ("Band Gap", "gap", "eV", 3.4415766653971942),
# ),
'exact_name': '24aaA_TON_A_A_n1_m1_x1_y1_z1',
'property_limits': {
'm': [
-5.5380175794413322,
-2.3145802963818163,
2.9191909229300554],
'n': [
-5.74066757207639,
-2.9489392195479147,
2.5846925036411794]
},
'error_report': None,
'name_error': None,
'datapoints': [],
'new': True,
'exact_name_spacers': '2**4aaA**_TON_A**_A**_n1_m1_x1_y1_z1',
'structure_type': 'Benzobisazole',
}
self.assertEqual(results, expected)
def molecule_detail(request, molecule):
job_form = JobForm.get_form(request, molecule)
mol_form = MoleculeForm(request.REQUEST)
job_is_valid = job_form.is_valid(request.method)
mol_is_valid = mol_form.is_valid()
if job_is_valid and mol_is_valid:
return job_form.get_results(request, molecule, mol_form)
elif request.is_ajax():
job_form_html = render_crispy_form(job_form,
context=RequestContext(request))
mol_form_html = render_crispy_form(mol_form,
context=RequestContext(request))
a = {
"success": False,
"job_form_html": job_form_html,
"mol_form_html": mol_form_html,
}
return HttpResponse(json.dumps(a), content_type="application/json")
a = get_molecule_info_status(molecule)
a["job_form"] = job_form
a["mol_form"] = MoleculeForm()
return render(request, "chem/molecule_detail.html", a)
def molecule_detail_json(request, molecule):
if request.REQUEST.get("geometry"):
mol, _, _, _ = get_molecule_status(molecule)
a = mol.get_json()
else:
a = get_molecule_info_status(molecule)
return HttpResponse(json.dumps(a, cls=DjangoJSONEncoder),
content_type="application/json")
def molecule_detail_json(request, molecule):
if request.REQUEST.get("geometry"):
mol, _, _, _ = get_molecule_status(molecule)
a = mol.get_json()
else:
a = get_molecule_info_status(molecule)
return HttpResponse(json.dumps(a, cls=DjangoJSONEncoder),
content_type="application/json")
