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fix_msd.h
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Created
Wed, Oct 16, 16:44
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text/x-c
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Fri, Oct 18, 16:44 (1 d, 23 h)
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rLAMMPS lammps
fix_msd.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.
------------------------------------------------------------------------- */
#ifndef FIX_MSD_H
#define FIX_MSD_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixMSD : public Fix {
public:
FixMSD(class LAMMPS *, int, char **);
~FixMSD();
int setmask();
void init();
void setup();
void end_of_step();
int memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
private:
int me,first;
FILE *fp;
int nmsd; // # of atoms in group
double **xoriginal; // original coords of atoms
};
}
#endif
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