def test_partial_by_number(self):
"""Simulated INS spectrum can also be resolved by numbered atoms. Check consistency with element totals"""
wrk_ref = Abins(AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._squaricn + ".phonon",
Atoms=self._atoms,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._squaricn + "_ref")
numbered_workspace_name = "numbered"
h_indices = ("1", "2", "3", "4")
wks_numbered_atoms = Abins(VibrationalOrPhononFile=self._squaricn + ".phonon",
Atoms=", ".join([AbinsConstants.ATOM_PREFIX + s for s in h_indices]),
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=numbered_workspace_name)
wrk_ref_names = list(wrk_ref.getNames())
wrk_h_total = wrk_ref[wrk_ref_names.index(self._squaricn + "_ref_H_total")]
wks_numbered_atom_names = list(wks_numbered_atoms.getNames())
wrk_atom_totals = [wks_numbered_atoms[wks_numbered_atom_names.index(name)]
for name in
['_'.join((numbered_workspace_name, AbinsConstants.ATOM_PREFIX, s, 'total')) for s in h_indices]]
assert_array_almost_equal(wrk_h_total.extractX(), wrk_atom_totals[0].extractX())
assert_array_almost_equal(wrk_h_total.extractY(),
sum((wrk.extractY() for wrk in wrk_atom_totals)))
def test_partial_by_element(self):
"""Check results of INS spectrum resolved by elements: default should match explicit list of elements"""
experimental_file = ""
wrk_ref = Abins(
AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._squaricn + ".phonon",
ExperimentalFile=experimental_file,
TemperatureInKelvin=self._temperature,
SampleForm=self._sample_form,
Instrument=self._instrument_name,
Atoms=self._atoms,
Scale=self._scale,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._squaricn + "_ref")
wks_all_atoms_explicitly = Abins(
VibrationalOrPhononFile=self._squaricn + ".phonon",
Atoms="H, C, O",
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
OutputWorkspace="explicit")
wks_all_atoms_default = Abins(
VibrationalOrPhononFile=self._squaricn + ".phonon",
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
OutputWorkspace="default")
# Python 3 has no guarantee of dict order so the workspaces in the group may be in
# a different order on Python 3
self.assertEqual(wks_all_atoms_explicitly.size(),
wks_all_atoms_default.size())
explicit_names = wks_all_atoms_explicitly.getNames()
for i in range(len(explicit_names)):
explicit_name = explicit_names[i]
default_name = "default" + explicit_name[8:]
(result, messages) = CompareWorkspaces(explicit_name,
default_name,
Tolerance=self._tolerance)
self.assertEqual(result, True)
self.assertEqual(wrk_ref.size(), wks_all_atoms_default.size())
ref_names = wrk_ref.getNames()
for i in range(len(ref_names)):
ref_name = ref_names[i]
default_name = "default" + ref_name[len(self._squaricn + "_ref"):]
(result, messages) = CompareWorkspaces(ref_name,
default_name,
Tolerance=self._tolerance)
self.assertEqual(result, True)
def test_partial(self):
# By default workspaces for all atoms should be created. Test this default behaviour.
experimental_file = ""
wrk_ref = Abins(DFTprogram=self._dft_program,
PhononFile=self._squaricn + ".phonon",
ExperimentalFile=experimental_file,
Temperature=self._temperature,
SampleForm=self._sample_form,
Instrument=self._instrument_name,
Atoms=self._atoms,
Scale=self._scale,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._squaricn + "_ref")
wks_all_atoms_explicitly = Abins(PhononFile=self._squaricn + ".phonon",
Atoms="H, C, O",
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
OutputWorkspace="explicit")
wks_all_atoms_default = Abins(PhononFile=self._squaricn + ".phonon",
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
OutputWorkspace="default")
# Python 3 has no guarantee of dict order so the workspaces in the group may be in
# a different order on Python 3
self.assertEqual(wks_all_atoms_explicitly.size(), wks_all_atoms_default.size())
explicit_names = wks_all_atoms_explicitly.getNames()
for i in range(len(explicit_names)):
explicit_name = explicit_names[i]
default_name = "default" + explicit_name[8:]
(result, messages) = CompareWorkspaces(explicit_name, default_name,
Tolerance=self._tolerance)
self.assertEqual(result, True)
self.assertEqual(wrk_ref.size(), wks_all_atoms_default.size())
ref_names = wrk_ref.getNames()
for i in range(len(ref_names)):
ref_name = ref_names[i]
default_name = "default" + ref_name[len(self._squaricn + "_ref"):]
(result, messages) = CompareWorkspaces(ref_name, default_name,
Tolerance=self._tolerance)
self.assertEqual(result, True)
def test_partial(self):
# By default workspaces for all atoms should be created. Test this default behaviour.
experimental_file = ""
wrk_ref = Abins(AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._squaricn + ".phonon",
ExperimentalFile=experimental_file,
TemperatureInKelvin=self._temperature,
SampleForm=self._sample_form,
Instrument=self._instrument_name,
Atoms=self._atoms,
Scale=self._scale,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._squaricn + "_ref")
wks_all_atoms_explicitly = Abins(VibrationalOrPhononFile=self._squaricn + ".phonon",
Atoms="H, C, O",
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
OutputWorkspace="explicit")
wks_all_atoms_default = Abins(VibrationalOrPhononFile=self._squaricn + ".phonon",
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
OutputWorkspace="default")
# Python 3 has no guarantee of dict order so the workspaces in the group may be in
# a different order on Python 3
self.assertEqual(wks_all_atoms_explicitly.size(), wks_all_atoms_default.size())
explicit_names = wks_all_atoms_explicitly.getNames()
for i in range(len(explicit_names)):
explicit_name = explicit_names[i]
default_name = "default" + explicit_name[8:]
(result, messages) = CompareWorkspaces(explicit_name, default_name,
Tolerance=self._tolerance)
self.assertEqual(result, True)
self.assertEqual(wrk_ref.size(), wks_all_atoms_default.size())
ref_names = wrk_ref.getNames()
for i in range(len(ref_names)):
ref_name = ref_names[i]
default_name = "default" + ref_name[len(self._squaricn + "_ref"):]
(result, messages) = CompareWorkspaces(ref_name, default_name,
Tolerance=self._tolerance)
self.assertEqual(result, True)
