def extract_dataset(
ref_database: ReferenceDatabase,
level_of_theory: Union[LevelOfTheory, CompositeLevelOfTheory],
exclude_elements: Union[Sequence[str], Set[str], str] = None,
charge: Union[Sequence[Union[str, int]], Set[Union[str, int]], str,
int] = 'all',
multiplicity: Union[Sequence[int], Set[int], int,
str] = 'all') -> BACDataset:
"""
Extract species for a given model chemistry from a reference
database and convert to a BACDataset.
Args:
ref_database: Reference database.
level_of_theory: Level of theory.
exclude_elements: Sequence of element symbols to exclude.
charge: Allowable charges. Possible values are 'all'; a combination of 'neutral, 'positive', and 'negative';
or a sequence of integers.
multiplicity: Allowable multiplicites. Possible values are 'all' or positive integers.
Returns:
BACDataset containing species with data available at given level of theory.
"""
species = ref_database.extract_level_of_theory(
level_of_theory, as_error_canceling_species=False)
if exclude_elements is not None:
elements = {exclude_elements} if isinstance(
exclude_elements, str) else set(exclude_elements)
species = [
spc for spc in species
if not any(e in spc.formula for e in elements)
]
if charge != 'all':
charges = {charge} if isinstance(charge, (str, int)) else set(charge)
species = [
spc for spc in species if spc.charge == 0 and 'neutral' in charges
or spc.charge > 0 and 'positive' in charges or spc.charge < 0
and 'negative' in charges or spc.charge in charges
]
if multiplicity != 'all':
multiplicities = {multiplicity} if isinstance(
multiplicity, int) else set(multiplicity)
species = [
spc for spc in species if spc.multiplicity in multiplicities
]
return BACDataset([
BACDatapoint(spc, level_of_theory=level_of_theory) for spc in species
])
def test_extract_level_of_theory(self):
"""
Test that a given level of theory can be extracted from the reference set database
"""
# Create a quick example database
ref_data_1 = ReferenceDataEntry(ThermoData(H298=(100, 'kJ/mol', '+|-', 2)))
ref_data_2 = ReferenceDataEntry(ThermoData(H298=(25, 'kcal/mol', '+|-', 1)))
calc_data_1 = CalculatedDataEntry(ThermoData(H298=(110, 'kJ/mol')))
calc_data_2 = CalculatedDataEntry(ThermoData(H298=(120, 'kJ/mol')))
ethane = ReferenceSpecies(smiles='CC',
reference_data={'precise': ref_data_1, 'less_precise': ref_data_2},
calculated_data={LevelOfTheory('good_chem'): calc_data_1,
LevelOfTheory('bad_chem'): calc_data_2},
preferred_reference='less_precise')
propane = ReferenceSpecies(smiles='CCC',
reference_data={'precise': ref_data_1, 'less_precise': ref_data_2},
calculated_data={LevelOfTheory('good_chem'): calc_data_1,
LevelOfTheory('bad_chem'): calc_data_2})
butane = ReferenceSpecies(smiles='CCCC',
reference_data={'precise': ref_data_1, 'less_precise': ref_data_2},
calculated_data={LevelOfTheory('bad_chem'): calc_data_2})
database = ReferenceDatabase()
database.reference_sets = {'testing_1': [ethane, butane], 'testing_2': [propane]}
model_chem_list = database.extract_level_of_theory(LevelOfTheory('good_chem'))
self.assertEqual(len(model_chem_list), 2)
self.assertIsInstance(model_chem_list[0], ErrorCancelingSpecies)
for spcs in model_chem_list:
smiles = spcs.molecule.to_smiles()
self.assertNotIn(smiles, ['CCCC'])
self.assertIn(smiles, ['CC', 'CCC'])
if smiles == 'CC': # Test that `less_precise` is the source since it was set manually as preferred
self.assertAlmostEqual(spcs.high_level_hf298.value_si, 25.0*4184.0)
if smiles == 'CCC': # Test that `precise` is the source since it has the lowest uncertainty
self.assertAlmostEqual(spcs.high_level_hf298.value_si, 100.0*1000.0)