OEGetCrystalSymmetryΒΆ

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

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

Note

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

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

Retrieves the crystal symmetry information from the molecule. The standard cell lengths ‘a’,’b’ and ‘c’ are returned along with the cell angles ‘alpha’, ‘beta’ and ‘gamma’ and spacegroup number ‘sgnumber’ from the International Crystallographic Tables.

See also