def test_asa_calculation_simple_hash(self):
result = asa.calculate(
atoms = ATOMS,
indexer_selector = asa.get_hash_indexer_for,
calculation = asa.simple_surface_calculation,
)
self.asa_result_check( result = result )
def test_asa_calculation_simple_hash(self):
result = asa.calculate(
atoms=ATOMS,
indexer_selector=asa.get_hash_indexer_for,
calculation=asa.simple_surface_calculation,
)
self.asa_result_check(result=result)
def test_asa_calculation_aa_hash(self):
result = asa.calculate(
atoms = ATOMS,
indexer_selector = asa.get_hash_indexer_for,
calculation = asa.altloc_averaged_calculation,
)
self.asa_result_check( result = result )
def test_asa_calculation_aa_hash(self):
result = asa.calculate(
atoms=ATOMS,
indexer_selector=asa.get_hash_indexer_for,
calculation=asa.altloc_averaged_calculation,
)
self.asa_result_check(result=result)