def test_freeze_atoms(self, structure, system, tol_atom_indices):
print('Testing freeze_atoms')
masses = [system.getParticleMass(i)._value for i in tol_atom_indices]
frzn_lig = SystemFactory.freeze_atoms(structure, system, ':LIG')
massless = [frzn_lig.getParticleMass(i)._value for i in tol_atom_indices]
# Check that masses have been zeroed
assert massless != masses
assert all(m == 0 for m in massless)
def test_freeze_atoms(self):
print('Testing freeze_atoms')
masses = [
self.systems.md.getParticleMass(i) for i in self.atom_indices
]
frzn_lig = SystemFactory.freeze_atoms(self.structure, self.systems.md,
':LIG')
massless = [frzn_lig.getParticleMass(i) for i in self.atom_indices]
#Check that masses have been zeroed
self.assertNotEqual(massless, masses)
def test_freeze_atoms(self, structure, system, tol_atom_indices):
print('Testing freeze_atoms')
masses = [system.getParticleMass(i)._value for i in tol_atom_indices]
frzn_lig = SystemFactory.freeze_atoms(structure, system, ':LIG')
massless = [
frzn_lig.getParticleMass(i)._value for i in tol_atom_indices
]
# Check that masses have been zeroed
assert massless != masses
assert all(m == 0 for m in massless)