def test__set_coordinates():
""" test geom.set_coordinates
"""
ref_geo = (('F', (0., 0., 0.)), ('C', (1.170155936996, 0.359360756989,
-0.513323178859)),
('C', (-1.201356763194, -0.347546894407, -0.3408392500119)),
('Cl', (1., 1., 1.)), ('H', (1.731596406235, 2.324260256203,
-0.4292070203467)),
('H', (-1.66730598121, -2.31375855306, -0.433949091252)))
geo = geom.set_coordinates(C2H2CLF_GEO, {0: [0., 0., 0.], 3: [1., 1., 1.]})
assert geom.almost_equal(geo, ref_geo)
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