def test_should_raise_when_dims_has_non_xyz(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA")],
weights=None,
dims="a", # not xyz
force_const=1 * u.kilojoule_per_mole / u.nanometer**2,
position=np.array([0.0, 0.0, 0.0]) * u.nanometer,
)
def test_should_raise_on_position_wrong_shape(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA")],
weights=None,
dims="xyz",
force_const=1 * u.kilojoule_per_mole / u.nanometer**2,
position=np.array([0.0, 0.0, 0.0, 0.0]) * u.nanometer,
) # too many positions
def test_should_raise_on_negative_weight(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA"), (2, "CA")],
weights=[1., -1.],
dims="xyz",
force_const=1,
position=[0., 0., 0.],
)
def test_should_raise_on_size_mismatch(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA")],
weights=[1., 1.], # too many weights
dims="xyz",
force_const=1,
position=[0., 0., 0.],
)
def test_should_raise_on_position_wrong_shape(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA")],
weights=None,
dims="xyz",
force_const=1,
position=[0., 0., 0., 0.],
) # too many positions
def test_should_raise_on_repeated_dim(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA")],
weights=None,
dims="xx", # repeated
force_const=1,
position=[0., 0., 0.],
)
def test_should_raise_when_dims_has_non_xyz(self):
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=[(1, "CA")],
weights=None,
dims="a", # not xyz
force_const=1,
position=[0., 0., 0.],
)
def test_should_raise_on_size_mismatch(self):
group = [self.system.index.atom(0, "CA")]
with self.assertRaises(ValueError):
restraints.AbsoluteCOMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group=group,
weights=[1.0, 1.0], # too many weights
dims="xyz",
force_const=1 * u.kilojoule_per_mole / u.nanometer**2,
position=np.array([0.0, 0.0, 0.0]) * u.nanometer,
)
