OECenterΒΆ

void OECenter(OEMolBase &mol, double *t=0)
void OECenter(OEMCMolBase &mcmol, double *t=0)
void OECenter(OEConfBase &conf, double *t=0)

The OECenter function moves the molecule so that its center of mass is located at the Cartesian position origin. An optional array ‘t’ can be passed in, which will be filled with the vector which describes the translation to move the molecule back to its original position. For the OEMolBase and OEConfBase overloads, the ‘t’ array, if present, is assumed to be at least of length three. For the OEMCMolBase overload, the ‘t’ array is assumed to be at least of length OEMCMolBase.GetMaxConfIdx *3. In this case, the vector to move and conformer back to its original position would be located at t[OEConfBase::GetIdx()*3].

mol
The molecule to center.
conf
The conformer to center.
mcmol
The multi-conformer molecule to center.
t
The translation required to move molecule back to original position.