/* * ======================================================================================= * * 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; } Neighbor; typedef struct { MD_FLOAT xprd; MD_FLOAT yprd; MD_FLOAT zprd; MD_FLOAT bininvx; MD_FLOAT bininvy; MD_FLOAT bininvz; int mbinxlo; int mbinylo; int mbinzlo; int nbinx; int nbiny; int nbinz; int mbinx; int mbiny; int mbinz; } Neighbor_params; typedef struct { int* bincount; int* bins; int mbins; int atoms_per_bin; } Binning; extern void initNeighbor(Neighbor*, Parameter*); extern void setupNeighbor(); extern void binatoms(Atom*); extern void buildNeighbor(Atom*, Neighbor*); extern void sortAtom(Atom*); extern void binatoms_cuda(Atom*, Binning*, int**, Neighbor_params*, const int); extern void buildNeighbor_cuda(Atom*, Neighbor*, Atom*, Neighbor*, const int); #endif