72 lines
1.9 KiB
C
72 lines
1.9 KiB
C
/*
|
|
* =======================================================================================
|
|
*
|
|
* 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 <https://www.gnu.org/licenses/>.
|
|
* =======================================================================================
|
|
*/
|
|
#ifndef __PARAMETER_H_
|
|
#define __PARAMETER_H_
|
|
|
|
#if PRECISION == 1
|
|
#define MD_FLOAT float
|
|
#else
|
|
#define MD_FLOAT double
|
|
#endif
|
|
|
|
typedef struct {
|
|
int force_field;
|
|
char* param_file;
|
|
char* input_file;
|
|
char* vtk_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 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;
|
|
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;
|
|
} Parameter;
|
|
|
|
void initParameter(Parameter*);
|
|
void readParameter(Parameter*, const char*);
|
|
void printParameter(Parameter*);
|
|
|
|
#endif
|