MD-Bench/src/includes/eam.h

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/*
* =======================================================================================
*
* 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/>.
* =======================================================================================
*/
#include <stdio.h>
#include <atom.h>
#include <parameter.h>
#ifndef __EAM_H_
#define __EAM_H_
typedef struct {
int nrho, nr;
MD_FLOAT drho, dr, cut, mass;
MD_FLOAT *frho, *rhor, *zr;
} Funcfl;
typedef struct {
MD_FLOAT* fp;
int nmax;
int nrho, nr;
int nrho_tot, nr_tot;
MD_FLOAT dr, rdr, drho, rdrho;
MD_FLOAT *frho, *rhor, *z2r;
MD_FLOAT *rhor_spline, *frho_spline, *z2r_spline;
Funcfl file;
} Eam;
void initEam(Eam* eam, Parameter* param);
void coeff(Eam* eam, Parameter* param);
void init_style(Eam* eam, Parameter *param);
void read_file(Funcfl* file, const char* filename);
void file2array(Eam* eam);
void array2spline(Eam* eam, Parameter* param);
void interpolate(int n, MD_FLOAT delta, MD_FLOAT* f, MD_FLOAT* spline);
void grab(FILE* fptr, int n, MD_FLOAT* list);
#endif