def to_oriented_geometry(geo):
""" obtain an oriented x2z molecule object from a geometry
"""
_mg = pyx2z.MolecGeom()
for sym, xyz in geo:
_atm = pyx2z.Atom(sym)
_atm[0], _atm[1], _atm[2] = xyz
_mg.push_back(_atm)
orient_mg = pyx2z.MolecOrient(_mg)
return orient_mg
def test__MolecOrient_size():
""" test pyx2z.MolecOrient.size()
"""
asymbs = ['O', 'H', 'H']
coords = [(-1.2516025626, 2.3683550357, 0.0000000000),
(-0.2816025626, 2.3683550357, 0.0000000000),
(-1.5749323743, 3.2380324089, -0.2828764736)]
m = _molec_geom_obj(asymbs, coords)
o = pyx2z.MolecOrient(m)
assert o.size() == 3
def to_oriented_geometry(geo):
""" Generate an oriented x2z molecule object from a geometry.
:param geo: molecular geometry
:type geo: automol geometry data structure
:rtype: x2z molecule object
"""
_mg = pyx2z.MolecGeom()
for sym, xyz in geo:
_atm = pyx2z.Atom(sym)
_atm[0], _atm[1], _atm[2] = xyz
_mg.push_back(_atm)
orient_mg = pyx2z.MolecOrient(_mg)
return orient_mg