def test_xor_combinations(self):
assert_equal(
(volA ^ volB),
volume.UnionVolume(volume.CVDefinedVolume(op_id, -0.5, 0.25),
volume.CVDefinedVolume(op_id, 0.5, 0.75)))
assert_equal((volA ^ volA2),
volume.SymmetricDifferenceVolume(volA, volA2))
def test_CVRangeVolumeSet(self):
mins = [-1.5, -3.5]
maxs = [2.0, 4.0]
lv0 = volume.CVDefinedVolume(op_id, mins[0], maxs[0])
lv1 = volume.CVDefinedVolume(op_id, mins[1], maxs[1])
assert_equal([lv0, lv1],
volume.VolumeFactory.CVRangeVolumeSet(op_id, mins, maxs))
def setup_module():
global op_id, volA, volB, volC, volD, volA2
op_id = CallIdentity()
volA = volume.CVDefinedVolume(op_id, -0.5, 0.5)
volB = volume.CVDefinedVolume(op_id, 0.25, 0.75)
volC = volume.CVDefinedVolume(op_id, -0.75, -0.25)
volD = volume.CVDefinedVolume(op_id, -0.75, 0.75)
volA2 = volume.CVDefinedVolume(Identity2(), -0.5, 0.5)
def test_sub_combinations(self):
assert (volA - volB) == volume.CVDefinedVolume(op_id, -0.5, 0.25)
assert (volB - volC) == volB
assert (volA - volD) == volume.EmptyVolume()
assert (volB - volA) == volume.CVDefinedVolume(op_id, 0.5, 0.75)
assert ((volD - volA) == volume.UnionVolume(
volume.CVDefinedVolume(op_id, -0.75, -0.5),
volume.CVDefinedVolume(op_id, 0.5, 0.75)))
assert (volA2 - volA) == volume.RelativeComplementVolume(volA2, volA)
def test_and_combinations(self):
assert (volA & volB) == volume.CVDefinedVolume(op_id, 0.25, 0.5)
assert (volA & volB)(0.45) is True
assert (volA & volB)(0.55) is False
assert (volB & volC) == volume.EmptyVolume()
# go to VolumeCombination if order parameter isn't the same
assert (volA & volA2) == volume.VolumeCombination(
volA, volA2, lambda a, b: a and b, '{0} and {1}')
def test_or_combinations(self):
assert_equal((volA | volB), volume.CVDefinedVolume(op_id, -0.5, 0.75))
assert_equal((volB | volC), volume.UnionVolume(volB, volC))
assert_equal((volB | volC)(0.0), False)
assert_equal((volB | volC)(0.5), True)
assert_equal((volB | volC)(-0.5), True)
# go to VolumeCombination if order parameters isn't the same
assert_equal((volA2 | volB), volume.UnionVolume(volA2, volB))
def test_or_combinations(self):
assert (volA | volB) == volume.CVDefinedVolume(op_id, -0.5, 0.75)
assert (volB | volC) == volume.UnionVolume(volB, volC)
assert (volB | volC)(0.0) is False
assert (volB | volC)(0.5) is True
assert (volB | volC)(-0.5) is True
# go to VolumeCombination if order parameters isn't the same
assert (volA2 | volB) == volume.UnionVolume(volA2, volB)
def test_and_combinations(self):
assert_equal((volA & volB), volume.CVDefinedVolume(op_id, 0.25, 0.5))
assert_equal((volA & volB)(0.45), True)
assert_equal((volA & volB)(0.55), False)
assert_equal((volB & volC), volume.EmptyVolume())
# go to VolumeCombination if order parameter isn't the same
assert_equal(
(volA & volA2),
volume.VolumeCombination(volA, volA2, lambda a, b: a and b,
'{0} and {1}'))
def test_unit_support(self):
import simtk.unit as u
vol = volume.CVDefinedVolume(op_id, -0.5 * u.nanometers,
0.25 * u.nanometers)
assert (vol(-0.25 * u.nanometers))
assert (not vol(-0.75 * u.nanometers))
vol = volume.PeriodicCVDefinedVolume(op_id, -30 * u.nanometers,
90 * u.nanometers,
-180 * u.nanometers,
180 * u.nanometers)
assert (vol(50 * u.nanometers))
assert (not vol(-70 * u.nanometers))
def test_unit_support(self):
u = unit
vol = volume.CVDefinedVolume(op_id, -0.5 * u.nanometers,
0.25 * u.nanometers)
assert vol(-0.25 * u.nanometers)
assert not vol(-0.75 * u.nanometers)
vol = volume.PeriodicCVDefinedVolume(op_id, -30 * u.nanometers,
90 * u.nanometers,
-180 * u.nanometers,
180 * u.nanometers)
assert vol(50 * u.nanometers)
assert not vol(-70 * u.nanometers)
def test_unit_support(self):
if not paths.integration_tools.HAS_SIMTK_UNIT:
raise SkipTest
u = unit
vol = volume.CVDefinedVolume(op_id, -0.5 * u.nanometers,
0.25 * u.nanometers)
assert (vol(-0.25 * u.nanometers))
assert (not vol(-0.75 * u.nanometers))
vol = volume.PeriodicCVDefinedVolume(op_id, -30 * u.nanometers,
90 * u.nanometers,
-180 * u.nanometers,
180 * u.nanometers)
assert (vol(50 * u.nanometers))
assert (not vol(-70 * u.nanometers))
def test_inf_upper_boundary(self):
volX = volume.CVDefinedVolume(op_id, 0, float('inf'))
assert volA(float('inf')) is False
assert volX(float('inf')) is True
def test_inf_lower_boundary(self):
volX = volume.CVDefinedVolume(op_id, float('-inf'), 0)
assert volA(float('-inf')) is False
assert volX(float('-inf')) is True
