OEGetCrystalSymmetry

OEGetCrystalSymmetry(params: OECrystalSymmetryParams,
                     mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Retrieves the crystal symmetry information from the molecule. The retrieved information is stored in the given OECrystalSymmetryParams object.

Note

Use this overloaded function in the supported wrapped languages: Python, Java and C#.

Example:

p = oechem.OECrystalSymmetryParams()
if oechem.OEGetCrystalSymmetry(p, mol):
    print("a= %f b= %f c= %f" % (p.GetA(), p.GetB(), p.GetC()), end=" ")
    print("alpha= %f beta= %f gamma= %f" % (p.GetAlpha(), p.GetBeta(), p.GetGamma()), end=" ")
    print("spacegroup= %d z-value= %d" % (p.GetSpaceGroup(), p.GetZValue()))

OEGetCrystalSymmetry(mol: Union[OEGraphMol,OEMol,OEQMol]) -> (a: float, b: float, c: float, alpha: float, beta: float, gamma: float, sgnumber: int, zvalue: int)

Retrieves the following the crystal symmetry information from the molecule:

standard cell lengths
cell angles ‘alpha’, ‘beta’ and ‘gamma’ and
spacegroup number
z-value