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:

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