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lammps/src/fix_store.h
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fix_store.h
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/* -*- c++ -*- ----------------------------------------------------------
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(STORE,FixStore)
#else
#ifndef LMP_FIX_STORE_H
#define LMP_FIX_STORE_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixStore : public Fix {
public:
int nrow,ncol; // size of global data array
int nvalues; // number of per-atom values
double *vstore; // vector storage for GLOBAL or PERATOM
double **astore; // array storage for GLOBAL or PERATOM
FixStore(class LAMMPS *, int, char **);
~FixStore();
int setmask();
void reset_global(int, int);
void write_restart(FILE *);
void restart(char *);
void grow_arrays(int);
void copy_arrays(int, 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();
double memory_usage();
private:
int flavor; // GLOBAL or PERATOM
int vecflag; // 1 if ncol=1 or nvalues=1
double *rbuf; // restart buffer for GLOBAL vec/array
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/
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