def test__from_data():
""" test zmatrix.from_data
"""
assert geom.is_valid(H_ZMA) is False
assert geom.is_valid(HO_ZMA) is False
assert geom.is_valid(HO2_ZMA) is False
assert geom.is_valid(H2O2_ZMA) is False
assert geom.is_valid(CH4O_ZMA) is False
assert H_ZMA == zmatrix.from_data(
symbols=zmatrix.symbols(H_ZMA),
distance_column=zmatrix.distance_column(H_ZMA),
angle_column=zmatrix.angle_column(H_ZMA),
torsion_column=zmatrix.torsion_column(H_ZMA),
angstroms=False,
one_indexed=False,
)
assert HO_ZMA == zmatrix.from_data(
symbols=zmatrix.symbols(HO_ZMA),
distance_column=zmatrix.distance_column(HO_ZMA),
angle_column=zmatrix.angle_column(HO_ZMA),
torsion_column=zmatrix.torsion_column(HO_ZMA),
angstroms=False,
one_indexed=False,
)
assert HO2_ZMA == zmatrix.from_data(
symbols=zmatrix.symbols(HO2_ZMA),
distance_column=zmatrix.distance_column(HO2_ZMA),
angle_column=zmatrix.angle_column(HO2_ZMA),
torsion_column=zmatrix.torsion_column(HO2_ZMA),
angstroms=False,
one_indexed=False,
)
assert H2O2_ZMA == zmatrix.from_data(
symbols=zmatrix.symbols(H2O2_ZMA),
distance_column=zmatrix.distance_column(H2O2_ZMA),
angle_column=zmatrix.angle_column(H2O2_ZMA),
torsion_column=zmatrix.torsion_column(H2O2_ZMA),
angstroms=False,
one_indexed=False,
)
assert CH4O_ZMA == zmatrix.from_data(
symbols=zmatrix.symbols(CH4O_ZMA),
distance_column=zmatrix.distance_column(CH4O_ZMA),
angle_column=zmatrix.angle_column(CH4O_ZMA),
torsion_column=zmatrix.torsion_column(CH4O_ZMA),
angstroms=False,
one_indexed=False,
)
def test__is_valid():
""" test geom.is_valid
"""
# Check validity
assert geom.is_valid(C2H2CLF_GEO)
# with pytest.raises(ValueError):
# geom.is_valid(BAD_GEO)
# Check empty geom returns empty information
assert not geom.symbols(())
assert not geom.coordinates(())
def test__is_valid():
""" test geom.is_valid
"""
assert geom.is_valid(C2H2CLF_GEO)