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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(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 **);
virtual ~FixPropertyAtom();
int setmask();
void init();
void read_data_section(char *, int, char *, tagint);
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);
virtual 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();
protected:
int nvalue,border;
int molecule_flag,q_flag,rmass_flag;
int *style,*index;
char *astyle;
int nmax_old; // length of peratom arrays the last time they grew
};
}
#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.
E: Fix property/atom mol when atom_style already has molecule attribute
Self-explanatory.
E: Fix property/atom cannot specify mol twice
Self-explanatory.
E: Fix property/atom q when atom_style already has charge attribute
Self-explanatory.
E: Fix property/atom cannot specify q twice
Self-explanatory.
E: Fix property/atom rmass when atom_style already has rmass attribute
UNDOCUMENTED
E: Fix property/atom cannot specify rmass twice
UNDOCUMENTED
E: Fix property/atom vector name already exists
The name for an integer or floating-point vector must be unique.
W: Fix property/atom mol or charge or rmass w/out ghost communication
UNDOCUMENTED
E: Atom style was redefined after using fix property/atom
This is not allowed.
E: Incorrect %s format in data file
A section of the data file being read by fix property/atom does
not have the correct number of values per line.
E: Too few lines in %s section of data file
Self-explanatory.
E: Invalid atom ID in %s section of data file
An atom in a section of the data file being read by fix property/atom
has an invalid atom ID that is <= 0 or > the maximum existing atom ID.
U: Fix property/atom mol or charge w/out ghost communication
A model typically needs these properties defined for ghost atoms.
*/