40 lines
1.0 KiB
C
40 lines
1.0 KiB
C
/*
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* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
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* All rights reserved. This file is part of MD-Bench.
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* Use of this source code is governed by a LGPL-3.0
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* license that can be found in the LICENSE file.
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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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