OEGetCrystalSymmetry¶

bool OEGetCrystalSymmetry(OECrystalSymmetryParams &params,
                          const OEChem::OEMolBase &mol)

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:

OECrystalSymmetryParams p = new OECrystalSymmetryParams();
if (OEBio.OEGetCrystalSymmetry(p, mol))
{
    Console.WriteLine("a=" + p.GetA() + " b=" + p.GetB() + " c=" + p.GetC());
    Console.WriteLine(" alpha=" + p.GetAlpha() + " beta=" + p.GetBeta() + " gamma=" + p.GetGamma());
    Console.WriteLine(" spacegroup=" + p.GetSpaceGroup() + " z-value= " + p.GetZValue());
}

bool OEGetCrystalSymmetry(const OEChem::OEMolBase &mol, float &a, float &b, float &c,
                          float &alpha, float &beta, float &gamma,
                          unsigned int &sgnumber)

bool OEGetCrystalSymmetry(const OEChem::OEMolBase &mol, float &a, float &b, float &c,
                          float &alpha, float &beta, float &gamma,
                          unsigned int &sgnumber, unsigned int &zvalue)

Retrieves the following the crystal symmetry information from the molecule:

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