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fix_property_atom.h
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Sun, Jun 23, 16:17

fix_property_atom.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(property/atom,FixPropertyAtom)
#else
#ifndef LMP_FIX_PROPERTY_ATOM_H
#define LMP_FIX_PROPERTY_ATOM_H
#include "fix.h"
namespace LAMMPS_NS {
class FixPropertyAtom : public Fix {
public:
FixPropertyAtom(class LAMMPS *, int, char **);
~FixPropertyAtom();
int setmask();
void init();
void read_data_section(char *, int, char *);
bigint read_data_skip_lines(char *);
void write_data_section_size(int, int &, int &);
void write_data_section_pack(int, double **);
void write_data_section_keyword(int, FILE *);
void write_data_section(int, FILE *, int, double **, int);
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_border(int, int *, double *);
int unpack_border(int, int, double *);
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 nvalue,border;
int molecule_flag,q_flag;
int *style,*index;
char *astyle;
int nmax_old; // length of peratom arrays the last time they grew
// union data struct for packing 32-bit and 64-bit ints into double bufs
// see atom_vec.h for documentation
union ubuf {
double d;
int64_t i;
ubuf(double arg) : d(arg) {}
ubuf(int64_t arg) : i(arg) {}
ubuf(int arg) : i(arg) {}
};
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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