def test_pc_neutral_pcm_65(self):
BDE = BondDissociationEnergies(self.PC_65_principle,
self.PC_65_fragments)
self.assertEqual(len(BDE.filtered_entries), 36)
self.assertEqual(BDE.bond_dissociation_energies, self.PC_correct)
def test_ec_neg_pcm_40(self):
BDE = BondDissociationEnergies(self.neg_EC_40_principle,
self.neg_EC_40_fragments)
self.assertEqual(len(BDE.filtered_entries), 18)
self.assertEqual(BDE.bond_dissociation_energies, self.EC_correct)
def test_tfsi_neg_no_pcm(self):
BDE = BondDissociationEnergies(self.neg_TFSI_principle,
self.neg_TFSI_fragments)
self.assertEqual(len(BDE.filtered_entries), 16)
self.assertEqual(BDE.bond_dissociation_energies, self.TFSI_correct)