def testA1(self): struct = matter.Structure( lattice=matter.Lattice(a=1, b=1, c=1, alpha=60, beta=60, gamma=60), sgid=225, atoms=[matter.Atom('Cu')], ) self.assertEqual(StrukturberichtDesignationFinder().find(struct), A1) return
def testMethodInStructureClass(self): struct = matter.Structure( lattice=matter.Lattice(a=1, b=1, c=1, alpha=60, beta=60, gamma=60), sgid=225, atoms=[matter.Atom('Cu')], ) self.assertEqual(struct.StrukturberichtDesignation, A1) return
def testB2(self): struct = matter.Structure( lattice=matter.Lattice(a=1, b=1, c=1, alpha=90, beta=90, gamma=90), sgid=221, atoms=[matter.Atom('Cs'), matter.Atom('Cl', xyz=[0.5, 0.5, 0.5])], ) self.assertEqual(StrukturberichtDesignationFinder().find(struct), B2) return
def testA2(self): struct = matter.Structure( lattice=matter.Lattice(a=1, b=1, c=1, alpha=acos1_3, beta=acos1_3, gamma=acos1_3), sgid=229, atoms=[matter.Atom('Cu')], ) self.assertEqual(StrukturberichtDesignationFinder().find(struct), A2) struct = matter.Structure( lattice=matter.Lattice(a=1, b=1, c=1, alpha=90, beta=90, gamma=90), sgid=229, atoms=[ matter.Atom('Cu', xyz=[0, 0, 0]), matter.Atom('Cu', xyz=[0.5, 0.5, 0.5]) ], ) self.assertEqual(StrukturberichtDesignationFinder().find(struct), A2) return