OENearestNbrs¶

class OENearestNbrs

This class represents OENearestNbrs.

Constructors¶

OENearestNbrs(const OEMolBase &mol, double maxdist,
              unsigned int method=OENearestNbrsMethod::Default)

Creates an OENearestNbrs object for nearest neighbor search.

method: Determines the algorithm that is used to find the nearest neighbors. This value has to be from the OENearestNbrsMethod namespace.

GetNbrs¶

OESystem::OEIterBase<OENbrs> *GetNbrs(const float *coords) const

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

OESystem::OEIterBase<OENbrs> *GetNbrs(const OEMolBase &mol) const

Returns an iterator over all atoms that are closer to the given atom than the maxdist limit.

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

OESystem::OEIterBase<OENbrs> *GetNbrs(const OEAtomBase *atom) const

Returns an iterator over all atoms that are closer to the given atom than the maxdist limit.