def testPermute(self):
for i in xrange(100):
coords2 = np.random.random(3*20)
coords = coords2.copy().reshape([-1,3])
coords3 = coords2.copy()
transform = TransformCluster3D(nsites=20)
transform2 = TransformCluster3D(nsites=20)
perm = random_permutation(20)
transform.permute(perm)
coords = coords[perm]
transform2.transform(TransformCluster3D(nsites=20).permute(perm))
perm = random_permutation(20)
transform.permute(perm)
coords = coords[perm]
transform2.transform(TransformCluster3D(nsites=20).permute(perm))
transform.apply(coords2)
transform2.apply(coords3)
self.assertLess(np.linalg.norm(coords2 - coords.flatten()), 1e-10)
self.assertLess(np.linalg.norm(coords3 - coords.flatten()), 1e-10)
def testPermute(self):
for i in xrange(100):
coords2 = np.random.random(3 * 20)
coords = coords2.copy().reshape([-1, 3])
coords3 = coords2.copy()
transform = TransformCluster3D(nsites=20)
transform2 = TransformCluster3D(nsites=20)
perm = random_permutation(20)
transform.permute(perm)
coords = coords[perm]
transform2.transform(TransformCluster3D(nsites=20).permute(perm))
perm = random_permutation(20)
transform.permute(perm)
coords = coords[perm]
transform2.transform(TransformCluster3D(nsites=20).permute(perm))
transform.apply(coords2)
transform2.apply(coords3)
self.assertLess(np.linalg.norm(coords2 - coords.flatten()), 1e-10)
self.assertLess(np.linalg.norm(coords3 - coords.flatten()), 1e-10)
def rperm(self, tform, coords):
"""apply random permutation to both coords and transformation object"""
perm = _utils.random_permutation(len(coords) / 3)
tform.permute(perm)
self.policy.permute(coords, perm)
def test_apply_permutation(self):
rot = _utils.random_permutation(self.natoms)
_utils.permute(self.x2, rot)
self.tform.apply_permutation(self.x, rot)
self.assertLess(np.abs(self.x - self.x2).max(), 1e-3)
def rperm(self, tform, coords):
"""apply random permutation to both coords and transformation object"""
perm = _utils.random_permutation(len(coords) / 3)
tform.permute(perm)
self.policy.permute(coords, perm)
def test_apply_permutation(self):
rot = _utils.random_permutation(self.natoms)
_utils.permute(self.x2, rot)
self.tform.apply_permutation(self.x, rot)
self.assertLess(np.abs(self.x - self.x2).max(), 1e-3)