def testSqureFormExecution(self):
from scipy.spatial.distance import pdist as sp_pdist, \
squareform as sp_squareform
raw_a = np.random.rand(80, 10)
raw_pdsit = sp_pdist(raw_a)
raw_square = sp_squareform(raw_pdsit)
# tomatrix, test 1 chunk
vec = tensor(raw_pdsit, chunk_size=raw_pdsit.shape[0])
mat = distance.squareform(vec, chunk_size=100)
result = self._executor.execute_tensor(mat, concat=True)[0]
np.testing.assert_array_equal(result, raw_square)
# tomatrix, test more than 1 chunk
vec = tensor(raw_pdsit, chunk_size=33)
self.assertGreater(len(vec.tiles().chunks), 1)
mat = distance.squareform(vec, chunk_size=34)
result = self._executor.execute_tensor(mat, concat=True)[0]
np.testing.assert_array_equal(result, raw_square)
# tovec, test 1 chunk
mat = tensor(raw_square)
vec = distance.squareform(mat, chunk_size=raw_pdsit.shape[0])
self.assertEqual(len(mat.tiles().chunks), 1)
self.assertEqual(len(vec.tiles().chunks), 1)
result = self._executor.execute_tensor(vec, concat=True)[0]
np.testing.assert_array_equal(result, raw_pdsit)
# tovec, test more than 1 chunk
mat = tensor(raw_square, chunk_size=31)
vec = distance.squareform(mat, chunk_size=40)
self.assertGreater(len(vec.tiles().chunks), 1)
result = self._executor.execute_tensor(vec, concat=True)[0]
np.testing.assert_array_equal(result, raw_pdsit)
# test checks
# generate non-symmetric matrix
non_sym_arr = np.random.RandomState(0).rand(10, 10)
# 1 chunk
mat = tensor(non_sym_arr)
vec = distance.squareform(mat, checks=True, chunk_size=100)
with self.assertRaises(ValueError):
_ = self._executor.execute_tensor(vec, concat=True)[0]
# force checks=False
vec = distance.squareform(mat, checks=False, chunk_size=100)
_ = self._executor.execute_tensor(vec, concat=True)[0]
# more than 1 chunk
mat = tensor(non_sym_arr, chunk_size=6)
vec = distance.squareform(mat, checks=True, chunk_size=8)
self.assertGreater(len(vec.tiles().chunks), 1)
with self.assertRaises(ValueError):
_ = self._executor.execute_tensor(vec, concat=True)[0]
# force checks=False
vec = distance.squareform(mat, checks=False, chunk_size=100)
_ = self._executor.execute_tensor(vec, concat=True)[0]
def test_squareform_execution(setup):
from scipy.spatial.distance import pdist as sp_pdist, \
squareform as sp_squareform
raw_a = np.random.rand(80, 10)
raw_pdsit = sp_pdist(raw_a)
raw_square = sp_squareform(raw_pdsit)
# tomatrix, test 1 chunk
vec = tensor(raw_pdsit, chunk_size=raw_pdsit.shape[0])
mat = distance.squareform(vec, chunk_size=100)
result = mat.execute().fetch()
np.testing.assert_array_equal(result, raw_square)
# tomatrix, test more than 1 chunk
vec = tensor(raw_pdsit, chunk_size=33)
assert len(tile(vec).chunks) > 1
mat = distance.squareform(vec, chunk_size=34)
result = mat.execute().fetch()
np.testing.assert_array_equal(result, raw_square)
# tovec, test 1 chunk
mat = tensor(raw_square)
vec = distance.squareform(mat, chunk_size=raw_pdsit.shape[0])
assert len(tile(mat).chunks) == 1
assert len(tile(vec).chunks) == 1
result = vec.execute().fetch()
np.testing.assert_array_equal(result, raw_pdsit)
# tovec, test more than 1 chunk
mat = tensor(raw_square, chunk_size=31)
vec = distance.squareform(mat, chunk_size=40)
assert len(tile(vec).chunks) > 1
result = vec.execute().fetch()
np.testing.assert_array_equal(result, raw_pdsit)
# test checks
# generate non-symmetric matrix
non_sym_arr = np.random.RandomState(0).rand(10, 10)
# 1 chunk
mat = tensor(non_sym_arr)
vec = distance.squareform(mat, checks=True, chunk_size=100)
with pytest.raises(ValueError):
_ = vec.execute().fetch()
# force checks=False
vec = distance.squareform(mat, checks=False, chunk_size=100)
_ = vec.execute().fetch()
# more than 1 chunk
mat = tensor(non_sym_arr, chunk_size=6)
vec = distance.squareform(mat, checks=True, chunk_size=8)
assert len(tile(vec).chunks) > 1
with pytest.raises(ValueError):
_ = vec.execute().fetch()
# force checks=False
vec = distance.squareform(mat, checks=False, chunk_size=100)
_ = vec.execute().fetch()
def clashes(self):
"""Checks if there are any internal clashes.
Atoms with occupancy of 0 are not taken into account.
"""
dist_matrix = sp_squareform(sp_pdist(self.coor))
mask = np.logical_not(self.connectivity)
occupancy_matrix = (self.q.reshape(1, -1) * self.q.reshape(-1, 1)) > 0
mask &= occupancy_matrix
np.fill_diagonal(mask, False)
clash_matrix = dist_matrix < self._cutoff_matrix
if np.any(np.logical_and(clash_matrix, mask)):
return True
return False
def _get_connectivity(self):
"""Determine connectivity matrix of ligand and associated distance
cutoff matrix for later clash detection.
"""
dist_matrix = sp_squareform(sp_pdist(self.coor))
covrad = self.covalent_radius
natoms = self.natoms
cutoff_matrix = np.repeat(covrad, natoms).reshape(natoms, natoms)
# Add 0.5 A to give covalently bound atoms more room
cutoff_matrix = cutoff_matrix + cutoff_matrix.T + 0.5
connectivity_matrix = (dist_matrix < cutoff_matrix)
# Atoms are not connected to themselves
np.fill_diagonal(connectivity_matrix, False)
self.connectivity = connectivity_matrix
self._cutoff_matrix = cutoff_matrix
def get_gp_covar(xgt, tgt, betai, sigma):
n = xgt.shape[0]
pairwise_dists = sp_squareform(sp_pdist(xgt, 'euclidean'))
K = np.exp(-pairwise_dists**2 / sigma**2) + 1e-6 * np.eye(n)
return K
def get_gp_covar(xgt, tgt, betai, gamma, sigma): n = xgt.shape[0] pairwise_dists = sp_squareform(sp_pdist(xgt, 'euclidean')) K = (gamma**2) * np.exp(-pairwise_dists ** 2 / sigma ** 2) + 1e-6*np.eye(n) return K
