63 lines
1.4 KiB
C
63 lines
1.4 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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#ifndef __PARAMETER_H_
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#define __PARAMETER_H_
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#if PRECISION == 1
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# define MD_FLOAT float
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# define MD_UINT unsigned int
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#else
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# define MD_FLOAT double
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# define MD_UINT unsigned long long int
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#endif
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typedef struct {
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int force_field;
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char* param_file;
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char* input_file;
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char* vtk_file;
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char* xtc_file;
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char* write_atom_file;
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MD_FLOAT epsilon;
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MD_FLOAT sigma;
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MD_FLOAT sigma6;
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MD_FLOAT temp;
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MD_FLOAT rho;
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MD_FLOAT mass;
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int ntypes;
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int ntimes;
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int nstat;
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int reneigh_every;
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int prune_every;
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int x_out_every;
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int v_out_every;
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int half_neigh;
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MD_FLOAT dt;
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MD_FLOAT dtforce;
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MD_FLOAT skin;
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MD_FLOAT cutforce;
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MD_FLOAT cutneigh;
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int nx, ny, nz;
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int pbc_x, pbc_y, pbc_z;
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MD_FLOAT lattice;
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MD_FLOAT xlo, xhi, ylo, yhi, zlo, zhi;
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MD_FLOAT xprd, yprd, zprd;
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double proc_freq;
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char* eam_file;
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// DEM
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MD_FLOAT k_s;
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MD_FLOAT k_dn;
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MD_FLOAT gx, gy, gz;
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MD_FLOAT reflect_x, reflect_y, reflect_z;
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} Parameter;
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void initParameter(Parameter*);
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void readParameter(Parameter*, const char*);
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void printParameter(Parameter*);
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#endif
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