def test_bond_table(self): wks = SimulatedDensityOfStates(CASTEPFile=self._castep_file, SpectrumType='BondTable') self.assertTrue(isinstance(wks, ITableWorkspace)) self.assertEqual(wks.columnCount(), 6) self.assertEqual(wks.rowCount(), 74)
def test_ion_table(self): wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file, SpectrumType='IonTable') self.assertTrue(isinstance(wks, ITableWorkspace)) self.assertEqual(wks.columnCount(), 10) self.assertEqual(wks.rowCount(), 20) all_species = wks.column('Species') self.assertEqual(all_species.count('H'), 4) self.assertEqual(all_species.count('C'), 8) self.assertEqual(all_species.count('O'), 8)