OEGetNearestNbrsΒΆ
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.
See also
- OENearestNbrs function
- OENbrs class