def test_get_multi_molecule_status_new(self):
string = ','.join(self.names)
results = utils.get_multi_molecule_status(string)
expected = [
tuple(self.names),
(None, None, True, None),
(None, "Bad Substituent Name(s): ['_N']", None, None),
(True, True, True, False)
]
self.assertEqual(results, expected)
def molecule_check(request, string):
a = {
"error": None,
}
try:
autoflip = request.REQUEST.get("autoflip")
molecules, warnings, errors, news = get_multi_molecule_status(
string, autoflip=autoflip)
# This is used to fix the issue with ( and ) not being allowed for
# the id of an HTML tag.
name_ids = [x.replace('(', 'z').replace(')', 'z') for x in molecules]
a["molecules"] = zip(molecules, warnings, errors, news, name_ids)
except ValueError as e:
logger.warn(str(e))
a["error"] = str(e)
a["molecules"] = None
if request.REQUEST.get("html", ''):
html = render_to_string("chem/multi_table.html", a)
return HttpResponse(html)
else:
return HttpResponse(json.dumps(a), content_type="application/json")
def molecule_check(request, string):
a = {
"error": None,
}
try:
autoflip = request.REQUEST.get("autoflip")
molecules, warnings, errors, news = get_multi_molecule_status(
string, autoflip=autoflip)
# This is used to fix the issue with ( and ) not being allowed for
# the id of an HTML tag.
name_ids = [x.replace('(', 'z').replace(')', 'z') for x in molecules]
a["molecules"] = zip(molecules, warnings, errors, news, name_ids)
except ValueError as e:
logger.warn(str(e))
a["error"] = str(e)
a["molecules"] = None
if request.REQUEST.get("html", ''):
html = render_to_string("chem/multi_table.html", a)
return HttpResponse(html)
else:
return HttpResponse(json.dumps(a), content_type="application/json")
def multi_molecule_zip(request, string):
try:
autoflip = request.REQUEST.get("autoflip")
molecules, warnings, errors, news = get_multi_molecule_status(
string, autoflip=autoflip)
except ValueError as e:
logger.warn(str(e))
c = {
"error": str(e)
}
return render(request, "chem/multi_molecule.html", c)
mol_form = MoleculeForm(request.REQUEST)
mol_form.is_valid()
if request.REQUEST.get("job"):
job_form = JobForm.get_form(request, "{{ name }}")
if not job_form.is_valid():
f = lambda x: 'checked' if request.REQUEST.get(x) else ''
c = {
"pagename": string,
"job_form": job_form,
"mol_form": mol_form,
"gjf": f("gjf"),
"mol2": f("mol2"),
"image": f("image"),
"job": f("job"),
}
return render(request, "chem/multi_molecule.html", c)
else:
job_form = None
selection = ("image", "mol2", "job", "gjf")
options = [x for x in selection if request.REQUEST.get(x)]
if request.REQUEST.get("new", ''):
molecules = [x for i, x in enumerate(molecules) if news[i]]
ret_zip = get_multi_molecule(molecules, options, mol_form, job_form)
response = HttpResponse(ret_zip, content_type="application/zip")
response["Content-Disposition"] = "attachment; filename=molecules.zip"
return response
def multi_molecule_zip(request, string):
try:
autoflip = request.REQUEST.get("autoflip")
molecules, warnings, errors, news = get_multi_molecule_status(
string, autoflip=autoflip)
except ValueError as e:
logger.warn(str(e))
c = {"error": str(e)}
return render(request, "chem/multi_molecule.html", c)
mol_form = MoleculeForm(request.REQUEST)
mol_form.is_valid()
if request.REQUEST.get("job"):
job_form = JobForm.get_form(request, "{{ name }}")
if not job_form.is_valid():
f = lambda x: 'checked' if request.REQUEST.get(x) else ''
c = {
"pagename": string,
"job_form": job_form,
"mol_form": mol_form,
"gjf": f("gjf"),
"mol2": f("mol2"),
"image": f("image"),
"job": f("job"),
}
return render(request, "chem/multi_molecule.html", c)
else:
job_form = None
selection = ("image", "mol2", "job", "gjf")
options = [x for x in selection if request.REQUEST.get(x)]
if request.REQUEST.get("new", ''):
molecules = [x for i, x in enumerate(molecules) if news[i]]
ret_zip = get_multi_molecule(molecules, options, mol_form, job_form)
response = HttpResponse(ret_zip, content_type="application/zip")
response["Content-Disposition"] = "attachment; filename=molecules.zip"
return response
