bond.h File Reference

#include <cstdint>
#include <map>
#include <constants.h>
#include <neighbours.h>

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Functions
std::map< uint64_t, std::set< uint64_t > >	determineBonds (std::vector< uint64_t > forAtoms, std::vector< Atom > &atoms, float cutOff)
	Obtain bonds based on a fixed distance cutOff using Neighbours.

Function Documentation

determineBonds()

std::map< uint64_t, std::set< uint64_t > > determineBonds	(	std::vector< uint64_t >	forAtoms,
		std::vector< Atom > &	atoms,
		float	cutOff
	)

Obtain bonds based on a fixed distance cutOff using Neighbours.

Parameters

forAtoms	the atoms to find bonds for.
atoms	the Atoms to bond.
cutOff	the distance cutoff below which Atoms are bonded.

Returns

std::map<uint64_t, std::set<uint64_t>> the resulting Bonds.

Remarks

Currently a naive direct distance evaluation.