def test6(self):
atoms = self.atoms
atoms.update_attrs()
assert_equal(atoms.filtered(atoms.coordination_numbers == 1).Natoms,
atoms.coordination_counts[1])
assert_equal(atoms.filtered(atoms.coordination_numbers == 3).Natoms,
atoms.coordination_counts[3])
def test6(self):
atoms = self.atoms
atoms.update_attrs()
assert_equal(
atoms.filtered(atoms.coordination_numbers == 1).Natoms,
atoms.coordination_counts[1])
assert_equal(
atoms.filtered(atoms.coordination_numbers == 3).Natoms,
atoms.coordination_counts[3])
def test1(self):
atoms = self.atoms
atoms.kNN = 6
atoms.NNrc = 9.0
for atom in atoms:
assert_equals(atom.CN, 0)
atom.CN = 3
assert_equals(atom.CN, 3)
atoms.update_attrs()
atoms = atoms.filtered((atoms.z >= -5) & (atoms.z <= 5))
print('Natoms: {}'.format(atoms.Natoms))
for atom in atoms:
assert_equals(atom.CN, atoms.kNN)
def test1(self):
atoms = self.atoms
atoms.kNN = 6
atoms.NNrc = 9.0
for atom in atoms:
assert_equals(atom.CN, 0)
atom.CN = 3
assert_equals(atom.CN, 3)
atoms.update_attrs()
atoms = atoms.filtered((atoms.z >= -5) & (atoms.z <= 5))
print('Natoms: {}'.format(atoms.Natoms))
for atom in atoms:
assert_equals(atom.CN, atoms.kNN)
