/* * ======================================================================================= * * 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 . * ======================================================================================= */ #include #include #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