56 lines
1.8 KiB
C
56 lines
1.8 KiB
C
/*
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* =======================================================================================
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*
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* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
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* Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
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*
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* This file is part of MD-Bench.
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*
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* MD-Bench is free software: you can redistribute it and/or modify it
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* under the terms of the GNU Lesser General Public License as published
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* by the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
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* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
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* PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
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* details.
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*
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* You should have received a copy of the GNU Lesser General Public License along
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* with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
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* =======================================================================================
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*/
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#include <stdio.h>
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#include <atom.h>
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#include <parameter.h>
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#ifndef __EAM_H_
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#define __EAM_H_
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typedef struct {
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int nrho, nr;
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MD_FLOAT drho, dr, cut, mass;
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MD_FLOAT *frho, *rhor, *zr;
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} Funcfl;
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typedef struct {
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MD_FLOAT* fp;
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int nmax;
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int nrho, nr;
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int nrho_tot, nr_tot;
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MD_FLOAT dr, rdr, drho, rdrho;
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MD_FLOAT *frho, *rhor, *z2r;
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MD_FLOAT *rhor_spline, *frho_spline, *z2r_spline;
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Funcfl file;
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} Eam;
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void initEam(Eam* eam, Parameter* param);
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void coeff(Eam* eam, Parameter* param);
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void init_style(Eam* eam, Parameter *param);
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void read_eam_file(Funcfl* file, const char* filename);
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void file2array(Eam* eam);
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void array2spline(Eam* eam, Parameter* param);
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void interpolate(int n, MD_FLOAT delta, MD_FLOAT* f, MD_FLOAT* spline);
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void grab(FILE* fptr, int n, MD_FLOAT* list);
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#endif
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