def test_execute_Characterisation_opid30a1_4(self):
referenceDataPath = self.dataPath / "opid30a1_4.json"
inData = UtilsTest.loadAndSubstitueTestData(referenceDataPath)
characterisation = Characterisation(
inData=inData, workingDirectorySuffix="opid30a1_4")
characterisation.execute()
self.assertTrue(characterisation.isSuccess())
def test_execute_Characterisation_id23eh1_eiger16m(self):
referenceDataPath = self.dataPath / "id23eh1_eiger16m_3.json"
inData = UtilsTest.loadAndSubstitueTestData(referenceDataPath)
characterisation = Characterisation(
inData=inData, workingDirectorySuffix="id23eh1_eiger16m")
characterisation.execute()
self.assertTrue(characterisation.isSuccess())
def test_checkEstimateRadiationDamage(self):
inData = {}
self.assertFalse(Characterisation.checkEstimateRadiationDamage(inData))
inData = {"diffractionPlan": {"estimateRadiationDamage": False}}
self.assertFalse(Characterisation.checkEstimateRadiationDamage(inData))
inData = {"diffractionPlan": {"estimateRadiationDamage": True}}
self.assertTrue(Characterisation.checkEstimateRadiationDamage(inData))
inData = {"diffractionPlan": {"strategyOption": "bla bla bla bla"}}
self.assertFalse(Characterisation.checkEstimateRadiationDamage(inData))
inData = {"diffractionPlan": {"strategyOption": "bla bla -DamPar bla bla"}}
self.assertTrue(Characterisation.checkEstimateRadiationDamage(inData))
inData = {"experimentalCondition": {"beam": {"flux": 1e12}}}
self.assertTrue(Characterisation.checkEstimateRadiationDamage(inData))
def test_getDefaultChemicalComposition(self):
cell = {
"a": 78.9,
"b": 95.162,
"c": 104.087,
"alpha": 90,
"beta": 90,
"gamma": 90
}
numOperators = 4
chemicalCompositionMM = Characterisation.getDefaultChemicalComposition(
cell, numOperators)
# pprint.pprint(chemicalCompositionMM)
self.assertEqual(
chemicalCompositionMM["solvent"]["atom"][0]["concentration"], 314)
self.assertEqual(
chemicalCompositionMM["structure"]["chain"][0]["numberOfMonomers"],
764)
self.assertEqual(
chemicalCompositionMM["structure"]["chain"][0]["type"], "protein")