def testCoordArgumentSwitching(self): dist = 12. neighbors1 = findNeighbors(UCA_XYZ, dist, UCA_XYZ[1]) neighbors2 = findNeighbors(UCA_XYZ[1], dist, UCA_XYZ) n_neighbors = (calcDistance(UCA_XYZ, UCA_XYZ[1]) <= dist).sum() assert_equal(len(neighbors1), n_neighbors) neighbors1.sort() neighbors2.sort() assert_array_equal(array(neighbors1)[:, -1], array(neighbors2)[:, -1])
def testCoordArgumentSwitching(self): dist = 12.0 neighbors1 = findNeighbors(UCA_XYZ, dist, UCA_XYZ[1]) neighbors2 = findNeighbors(UCA_XYZ[1], dist, UCA_XYZ) n_neighbors = (calcDistance(UCA_XYZ, UCA_XYZ[1]) <= dist).sum() assert_equal(len(neighbors1), n_neighbors) neighbors1.sort() neighbors2.sort() assert_array_equal(array(neighbors1)[:, -1], array(neighbors2)[:, -1])
def testNoPBC(self): neighbors = findNeighbors(UCA_XYZ, UCA_RADIUS) n_neighbors = (buildDistMatrix(UCA_XYZ, format='arr') <= UCA_RADIUS).sum() assert_equal(len(neighbors), n_neighbors)
def testPBC(self): neighbors = findNeighbors(UCA_XYZ, UCA_RADIUS, unitcell=UCA_UC) n_neighbors = (buildDistMatrix(UCA_XYZ, unitcell=UCA_UC, format="arr") <= UCA_RADIUS).sum() assert_equal(len(neighbors), n_neighbors)