def test__dist_analysis():
""" test geom.coulomb_spectrum
"""
ref_coul_spec = (0.23373850982000086, 0.26771181015927226,
21.472418990888897, 38.92412503488664, 104.1418603738336,
456.00384141400343)
assert numpy.allclose(geom.coulomb_spectrum(C2H2CLF_GEO), ref_coul_spec)
for _ in range(10):
axis = numpy.random.rand(3)
angle = numpy.random.rand()
geo = geom.rotate(C2H2CLF_GEO, axis, angle)
assert numpy.allclose(geom.coulomb_spectrum(geo), ref_coul_spec)
ref_dist_mat = ((0.0000000, 2.5616993, 4.3547794, 6.6877445, 3.9644122,
4.7627773), (2.5616993, 0.0000000, 2.4806333, 4.3481308,
2.0452679, 3.8991098),
(4.3547794, 2.4806333, 0.0000000, 2.5392899, 3.9684476,
2.0228115), (6.6877445, 4.3481308, 2.5392899, 0.0000000,
4.8648485, 3.9664779),
(3.9644122, 2.0452679, 3.9684476, 4.8648485, 0.0000000,
5.7501111), (4.7627773, 3.8991098, 2.0228115, 3.9664779,
5.7501111, 0.0000000))
assert numpy.allclose(geom.distance_matrix(geo), ref_dist_mat)
def test__coulomb_spectrum():
""" test geom.coulomb_spectrum
"""
ref_coul_spec = (0.23373850982000086, 0.26771181015927226,
21.472418990888897, 38.92412503488664, 104.1418603738336,
456.00384141400343)
assert numpy.allclose(geom.coulomb_spectrum(C2H2CLF_GEO), ref_coul_spec)
for _ in range(10):
axis = numpy.random.rand(3)
angle = numpy.random.rand()
geo = geom.rotate(C2H2CLF_GEO, axis, angle)
assert numpy.allclose(geom.coulomb_spectrum(geo), ref_coul_spec)
def test__argunique_coulomb_spectrum():
""" test geom.argunique_coulomb_spectrum
"""
ref_idxs = (0, 3, 5, 8)
geo = C2H2CLF_GEO
natms = len(geom.symbols(geo))
geos = []
for idx in range(10):
axis = numpy.random.rand(3)
angle = numpy.random.rand()
geo = geom.rotate(geo, axis, angle)
if idx in ref_idxs and idx != 0:
idx_to_change = numpy.random.randint(0, natms)
new_xyz = numpy.random.rand(3)
geo = geom.set_coordinates(geo, {idx_to_change: new_xyz})
geos.append(geo)
idxs = geom.argunique_coulomb_spectrum(geos)
assert idxs == ref_idxs