OEGetPackedCoordsΒΆ

void OEGetPackedCoords(const OEMolBase &mol, float *coords)
void OEGetPackedCoords(const OEMolBase &mol, double *coords)

Fills an array with the coordinates of a molecule. The coordinates will be packed into an array of size OEMolBase.NumAtoms * 3 which is passed in as the coords array. The coordinates of the atoms will be in the array in the same order as the atoms come out of the iterator generated by OEMolBase.GetAtoms.

mol
The molecule to get coordinates from.
coords
The array to fill coordinates with.