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#.

Example:

p = OECrystalSymmetryParams()
if 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()))
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

See also