48 lines
1.6 KiB
C
48 lines
1.6 KiB
C
/*
|
|
* =======================================================================================
|
|
*
|
|
* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
|
|
* Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
|
|
*
|
|
* This file is part of MD-Bench.
|
|
*
|
|
* MD-Bench is free software: you can redistribute it and/or modify it
|
|
* under the terms of the GNU Lesser General Public License as published
|
|
* by the Free Software Foundation, either version 3 of the License, or
|
|
* (at your option) any later version.
|
|
*
|
|
* MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
|
|
* PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
|
|
* details.
|
|
*
|
|
* You should have received a copy of the GNU Lesser General Public License along
|
|
* with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
|
|
* =======================================================================================
|
|
*/
|
|
#include <atom.h>
|
|
#include <parameter.h>
|
|
|
|
#ifndef __NEIGHBOR_H_
|
|
#define __NEIGHBOR_H_
|
|
typedef struct {
|
|
int every;
|
|
int ncalls;
|
|
int* neighbors;
|
|
int maxneighs;
|
|
int* numneigh;
|
|
int half_neigh;
|
|
} Neighbor;
|
|
|
|
extern void initNeighbor(Neighbor*, Parameter*);
|
|
extern void setupNeighbor(Parameter*, Atom*);
|
|
extern void binatoms(Atom*);
|
|
extern void buildNeighbor(Atom*, Neighbor*);
|
|
extern void pruneNeighbor(Parameter*, Atom*, Neighbor*);
|
|
extern void sortAtom(Atom*);
|
|
extern void buildClusters(Atom*);
|
|
extern void defineJClusters(Atom*);
|
|
extern void binClusters(Atom*);
|
|
extern void updateSingleAtoms(Atom*);
|
|
#endif
|