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;
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