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/dports/science/py-molmod/molmod-1.4.8/molmod/test/
H A Dtest_binning.py125 def verify_distances_inter(self, coordinates0, coordinates1, cutoff, distances, unit_cell=None): argument
127 for index0, coord0 in enumerate(coordinates0):
192 coordinates0 = np.random.uniform(0,5,(20,3))
198 in PairSearchInter(coordinates0, coordinates1, cutoff)
200 self.verify_distances_inter(coordinates0, coordinates1, cutoff, distances)
208 coordinates0 = unit_cell.to_cartesian(fractional0)*3-unit_cell.matrix.sum(axis=1)
212 pair_search = PairSearchInter(coordinates0, coordinates1, cutoff, unit_cell)
220 self.verify_distances_inter(coordinates0, coordinates1, cutoff, distances, unit_cell)
H A Dtest_zmatrix.py50 numbers0, coordinates0 = zmat_to_cart(zmat0)
51 mol0 = Molecule(numbers0, coordinates0)
65 self.assertArraysAlmostEqual(coordinates0, coordinates1, 1e-5)
/dports/science/py-molmod/molmod-1.4.8/molmod/
H A Dbinning.py227 def __init__(self, coordinates0, coordinates1, cutoff, unit_cell=None, grid=None): argument
257 self.bins0 = Binning(coordinates0, cutoff, grid_cell, integer_cell)