Commit c7f6cd3a authored by Peter Eastman's avatar Peter Eastman
Browse files

Attempting to fix incorrect file capitalization introduced by Windows

parent 04ea8ce9
#ifndef OPENMM_REFERENCE_NEIGHBORLIST_H_
#define OPENMM_REFERENCE_NEIGHBORLIST_H_
#include "../SimTKUtilities/SimTKOpenMMRealType.h"
#include <set>
#include <vector>
namespace OpenMM {
typedef RealOpenMM** AtomLocationList;
typedef unsigned int AtomIndex;
typedef std::pair<AtomIndex, AtomIndex> AtomPair;
typedef std::vector<AtomPair> NeighborList;
// Ridiculous O(n^2) version of neighbor list
// for pedagogical purposes and simplicity
// parameter neighborList is automatically clear()ed before
// neighbors are added
void computeNeighborListNaive(
NeighborList& neighborList,
int nAtoms,
const AtomLocationList& atomLocations,
const std::vector<std::set<int> >& exclusions,
const RealOpenMM* periodicBoxSize,
double maxDistance,
double minDistance = 0.0,
bool reportSymmetricPairs = false
);
// O(n) neighbor list method using voxel hash data structure
// parameter neighborList is automatically clear()ed before
// neighbors are added
void computeNeighborListVoxelHash(
NeighborList& neighborList,
int nAtoms,
const AtomLocationList& atomLocations,
const std::vector<std::set<int> >& exclusions,
const RealOpenMM* periodicBoxSize,
double maxDistance,
double minDistance = 0.0,
bool reportSymmetricPairs = false
);
} // namespace OpenMM
#endif // OPENMM_REFERENCE_NEIGHBORLIST_H_
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