MD-Bench/lammps/includes/atom.h
2022-09-05 10:39:42 +02:00

103 lines
3.2 KiB
C

/*
* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
* All rights reserved. This file is part of MD-Bench.
* Use of this source code is governed by a LGPL-3.0
* license that can be found in the LICENSE file.
*/
#include <parameter.h>
#ifndef __ATOM_H_
#define __ATOM_H_
#ifdef CUDA_TARGET
# define KERNEL_NAME "CUDA"
# define computeForceLJFullNeigh computeForceLJFullNeigh_cuda
# define initialIntegrate initialIntegrate_cuda
# define finalIntegrate finalIntegrate_cuda
# define buildNeighbor buildNeighbor_cuda
# define updatePbc updatePbc_cuda
# define updateAtomsPbc updateAtomsPbc_cuda
#else
# ifdef USE_SIMD_KERNEL
# define KERNEL_NAME "SIMD"
# define computeForceLJFullNeigh computeForceLJFullNeigh_simd
# else
# define KERNEL_NAME "plain-C"
# define computeForceLJFullNeigh computeForceLJFullNeigh_plain_c
# endif
# define initialIntegrate initialIntegrate_cpu
# define finalIntegrate finalIntegrate_cpu
# define buildNeighbor buildNeighbor_cpu
# define updatePbc updatePbc_cpu
# define updateAtomsPbc updateAtomsPbc_cpu
#endif
typedef struct {
MD_FLOAT *x, *y, *z;
MD_FLOAT *vx, *vy, *vz;
MD_FLOAT *fx, *fy, *fz;
int *border_map;
int *type;
MD_FLOAT *epsilon;
MD_FLOAT *sigma6;
MD_FLOAT *cutforcesq;
MD_FLOAT *cutneighsq;
} DeviceAtom;
typedef struct {
int Natoms, Nlocal, Nghost, Nmax;
MD_FLOAT *x, *y, *z;
MD_FLOAT *vx, *vy, *vz;
MD_FLOAT *fx, *fy, *fz;
int *border_map;
int *type;
int ntypes;
MD_FLOAT *epsilon;
MD_FLOAT *sigma6;
MD_FLOAT *cutforcesq;
MD_FLOAT *cutneighsq;
// DEM
MD_FLOAT *radius;
MD_FLOAT *av;
MD_FLOAT *r;
// Device data
DeviceAtom d_atom;
} Atom;
extern void initAtom(Atom*);
extern void createAtom(Atom*, Parameter*);
extern int readAtom(Atom*, Parameter*);
extern int readAtom_pdb(Atom*, Parameter*);
extern int readAtom_gro(Atom*, Parameter*);
extern int readAtom_dmp(Atom*, Parameter*);
extern int readAtom_in(Atom*, Parameter*);
extern void growAtom(Atom*);
#ifdef AOS
# define POS_DATA_LAYOUT "AoS"
# define atom_x(i) atom->x[(i) * 3 + 0]
# define atom_y(i) atom->x[(i) * 3 + 1]
# define atom_z(i) atom->x[(i) * 3 + 2]
# define atom_vx(i) atom->vx[(i) * 3 + 0]
# define atom_vy(i) atom->vx[(i) * 3 + 1]
# define atom_vz(i) atom->vx[(i) * 3 + 2]
# define atom_fx(i) atom->fx[(i) * 3 + 0]
# define atom_fy(i) atom->fx[(i) * 3 + 1]
# define atom_fz(i) atom->fx[(i) * 3 + 2]
#else
# define POS_DATA_LAYOUT "SoA"
# define atom_x(i) atom->x[i]
# define atom_y(i) atom->y[i]
# define atom_z(i) atom->z[i]
# define atom_vx(i) atom->vx[i]
# define atom_vy(i) atom->vy[i]
# define atom_vz(i) atom->vz[i]
# define atom_fx(i) atom->fx[i]
# define atom_fy(i) atom->fy[i]
# define atom_fz(i) atom->fz[i]
#endif
#endif