OEGetNearestNbrs¶

OESystem::OEIterBase<OENbrs> *
      OEGetNearestNbrs(const OEMolBase &mol, double maxdist,
                       unsigned int method=OENearestNbrsMethod::Default)

Returns an iterator over all atom pairs of the given molecule that are closer to each other than the given limit.

maxdist: The maximum distance between two atoms.
method: Determines the algorithm that is used to find the nearest neighbors. This value has to be from the OENearestNbrsMethod namespace.

OESystem::OEIterBase<OENbrs> *
                  OEGetNearestNbrs(const OEMolBase &mol,
                                   const OEAtomBase *atom,
                                   double maxdist,
                                   unsigned int method=OENearestNbrsMethod::Default);

Returns an iterator over all neighbors of the given atom that is closer than the given limit.

atom: This atom does not have to belong to the given molecule.
maxdist: The maximum distance between two atoms.
method: Determines the algorithm that is used to find the nearest neighbors. This value has to be from the OENearestNbrsMethod namespace.

OESystem::OEIterBase<OENbrs> *
                  OEGetNearestNbrs(const OEMolBase &mol,
                                   const float *coords,
                                   double maxdist,
                                   unsigned int method=OENearestNbrsMethod::Default)

OESystem::OEIterBase<OENbrs> *
                  OEGetNearestNbrs(const OEMolBase &mol,
                                   const double *coords,
                                   double maxdist,
                                   unsigned int method=OENearestNbrsMethod::Default)

Returns an iterator over all atom pairs of the given molecule that are closer to each other than the given limit. When calculating the distances the coordinates passed as a parameter are utilized rather then the coordinates stored in the molecule.

maxdist: The maximum distance between two atoms.
method: Determines the algorithm that is used to find the nearest neighbors. This value has to be from the OENearestNbrsMethod namespace.

OESystem::OEIterBase<OENbrs> *
     OEGetNearestNbrs(const OEMolBase &mol1,
                      const OEMolBase &mol2, double maxdist,
                      unsigned int method=OENearestNbrsMethod::Default,
                      const bool sorting = false)

Returns an iterator over all atom pairs of the two molecules that are closer to each other than the given limit. This function calculates intra-molecular distances.

maxdist: The maximum distance between two atoms.
method: Determines the algorithm that is used to find the nearest neighbors. This value has to be from the OENearestNbrsMethod namespace.
sorting: If the value is set to true, the returned atom pairs are sorted based on the distance from the shortest to the longest. The default value is false.