MD-Bench/common/includes/parameter.h
Rafael Ravedutti 296a4c4e01 Set interaction masks as gromacs does
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-23 00:58:25 +01:00

62 lines
1.3 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.
*/
#ifndef __PARAMETER_H_
#define __PARAMETER_H_
#if PRECISION == 1
# define MD_FLOAT float
# define MD_UINT unsigned int
#else
# define MD_FLOAT double
# define MD_UINT unsigned long long int
#endif
typedef struct {
int force_field;
char* param_file;
char* input_file;
char* vtk_file;
char* xtc_file;
MD_FLOAT epsilon;
MD_FLOAT sigma;
MD_FLOAT sigma6;
MD_FLOAT temp;
MD_FLOAT rho;
MD_FLOAT mass;
int ntypes;
int ntimes;
int nstat;
int reneigh_every;
int prune_every;
int x_out_every;
int v_out_every;
int half_neigh;
MD_FLOAT dt;
MD_FLOAT dtforce;
MD_FLOAT skin;
MD_FLOAT cutforce;
MD_FLOAT cutneigh;
int nx, ny, nz;
int pbc_x, pbc_y, pbc_z;
MD_FLOAT lattice;
MD_FLOAT xlo, xhi, ylo, yhi, zlo, zhi;
MD_FLOAT xprd, yprd, zprd;
double proc_freq;
char* eam_file;
// DEM
MD_FLOAT k_s;
MD_FLOAT k_dn;
MD_FLOAT gx, gy, gz;
MD_FLOAT reflect_x, reflect_y, reflect_z;
} Parameter;
void initParameter(Parameter*);
void readParameter(Parameter*, const char*);
void printParameter(Parameter*);
#endif