def test__from_xyz_string():
""" test geom.from_xyz_string
"""
assert geom.almost_equal(
geom.from_xyz_string(geom.xyz_string(C2H2CLF_GEO)), C2H2CLF_GEO)
assert geom.xyz_string_comment(GEO_STR) == 'Energy: 1.25828 kJ/mol (UFF)'
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__from_xyz_string():
""" test geom.from_xyz_string
"""
assert geom.almost_equal(
geom.from_xyz_string(geom.xyz_string(C2H2CLF_GEO)), C2H2CLF_GEO)
