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fix_minimize.h
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Mon, Jul 29, 08:37
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text/x-c
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Wed, Jul 31, 08:37 (2 d)
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rLAMMPS lammps
fix_minimize.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(MINIMIZE,FixMinimize)
#else
#ifndef LMP_FIX_MINIMIZE_H
#define LMP_FIX_MINIMIZE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixMinimize : public Fix {
friend class MinLineSearch;
public:
FixMinimize(class LAMMPS *, int, char **);
~FixMinimize();
int setmask();
void init() {}
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void add_vector(int);
double *request_vector(int);
void store_box();
void reset_coords();
private:
int nvector;
int *peratom;
double **vectors;
double boxlo[3],boxhi[3];
void box_swap();
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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