MD-Bench/gromacs/includes/neighbor.h

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/*
* =======================================================================================
*
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* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
* Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
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*
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* This file is part of MD-Bench.
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*
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* 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.
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*
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* 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.
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*
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* 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/>.
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* =======================================================================================
*/
#include <atom.h>
#include <parameter.h>
#ifndef __NEIGHBOR_H_
#define __NEIGHBOR_H_
typedef struct {
int every;
int ncalls;
int* neighbors;
int maxneighs;
int* numneigh;
} Neighbor;
extern void initNeighbor(Neighbor*, Parameter*);
extern void setupNeighbor(Parameter*, Atom*);
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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*);
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#endif