def test_should_raise_on_negative_weights2(self):
with self.assertRaises(ValueError):
restraints.COMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group1=[(1, "CA"), (2, "CA")],
group2=[(3, "CA"), (4, "CA")],
weights1=None,
weights2=[1., -1.],
dims="x",
force_const=1,
distance=1,
)
def test_should_raise_on_group2_size_mismatch(self):
with self.assertRaises(ValueError):
restraints.COMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group1=[(1, "CA")],
group2=[(2, "CA")],
weights1=None,
weights2=np.array([1.0, 1.0]), # wrong length
dims="x",
force_const=1,
distance=1,
)
def test_should_raise_on_repeated_dim(self):
with self.assertRaises(ValueError):
restraints.COMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group1=[(1, "CA")],
group2=[(2, "CA")],
weights1=None,
weights2=None,
dims="xx",
force_const=1,
distance=1,
)
def test_should_raise_on_group1_size_mismatch(self):
group1 = [self.system.index.atom(0, "CA")]
group2 = [self.system.index.atom(1, "CA")]
with self.assertRaises(ValueError):
restraints.COMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group1=group1,
group2=group2,
weights1=np.array([1.0, 1.0]), # wrong length
weights2=None,
dims="x",
force_const=1,
distance=1,
)
def test_should_raise_on_negative_distance(self):
group1 = [self.system.index.atom(0, "CA")]
group2 = [self.system.index.atom(1, "CA")]
with self.assertRaises(ValueError):
restraints.COMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group1=group1,
group2=group2,
weights1=None,
weights2=None,
dims="x",
force_const=1 * u.kilojoule_per_mole / u.nanometer**2,
distance=-1 * u.nanometer,
)
def test_should_raise_on_negative_weights2(self):
group1 = [
self.system.index.atom(0, "CA"),
self.system.index.atom(1, "CA")
]
group2 = [
self.system.index.atom(2, "CA"),
self.system.index.atom(3, "CA")
]
with self.assertRaises(ValueError):
restraints.COMRestraint(
system=self.system,
scaler=self.scaler,
ramp=self.ramp,
group1=group1,
group2=group2,
weights1=None,
weights2=[1.0, -1.0],
dims="x",
force_const=1,
distance=1,
)
