void OECenter(OEMolBase &mol, double *t = 0) void OECenter(OEConfBaseT<float,3> &conf, double *t = 0) void OECenter(OEMCMolBaseT<float,3> &mcmol, 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 OEConfBaseT
overloads, the t array, if present, is assumed to be at least of length three.
For the OEMCMolBaseT overload, the t array is assumed to be at least of length
OEMCMolBaseT::GetMaxConfIdx()*3
. In this case, the vector to move
and conformer back to its original position would be located at
t[OEConfBaseT::GetIdx()*3]
.