MD-Bench/gromacs/includes/parameter.h

69 lines
1.9 KiB
C
Raw Normal View History

2020-08-18 14:27:28 +02:00
/*
* =======================================================================================
*
2020-08-19 10:47:40 +02:00
* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
* Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
2020-08-18 14:27:28 +02:00
*
2020-08-19 10:47:40 +02:00
* This file is part of MD-Bench.
2020-08-18 14:27:28 +02:00
*
2020-08-19 10:47:40 +02:00
* 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.
2020-08-18 14:27:28 +02:00
*
2020-08-19 10:47:40 +02:00
* 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.
2020-08-18 14:27:28 +02:00
*
2020-08-19 10:47:40 +02:00
* 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/>.
2020-08-18 14:27:28 +02:00
* =======================================================================================
*/
#ifndef __PARAMETER_H_
#define __PARAMETER_H_
#if PRECISION == 1
#define MD_FLOAT float
#else
#define MD_FLOAT double
#endif
2020-08-18 14:27:28 +02:00
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;
2020-08-18 14:27:28 +02:00
int ntimes;
int nstat;
int reneigh_every;
int prune_every;
int x_out_every;
int v_out_every;
MD_FLOAT dt;
MD_FLOAT dtforce;
MD_FLOAT cutforce;
MD_FLOAT skin;
MD_FLOAT cutneigh;
2020-08-18 14:27:28 +02:00
int nx, ny, nz;
MD_FLOAT lattice;
MD_FLOAT xlo, xhi, ylo, yhi, zlo, zhi;
MD_FLOAT xprd, yprd, zprd;
double proc_freq;
char* eam_file;
2020-08-18 14:27:28 +02:00
} Parameter;
void initParameter(Parameter*);
void readParameter(Parameter*, const char*);
void printParameter(Parameter*);
2020-08-18 14:27:28 +02:00
#endif