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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 COMMAND_CLASS
CommandStyle(write_data,WriteData)
#else
#ifndef LMP_WRITE_DATA_H
#define LMP_WRITE_DATA_H
#include "pointers.h"
namespace LAMMPS_NS {
class WriteData : protected Pointers {
public:
WriteData(class LAMMPS *);
void command(int, char **);
void write(char *);
private:
int me,nprocs;
int pairflag;
int coeffflag;
int fixflag;
FILE *fp;
bigint nbonds_local,nbonds;
bigint nangles_local,nangles;
bigint ndihedrals_local,ndihedrals;
bigint nimpropers_local,nimpropers;
void header();
void type_arrays();
void force_fields();
void atoms();
void velocities();
void bonds();
void angles();
void dihedrals();
void impropers();
void fix(int, int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Write_data command before simulation box is defined
Self-explanatory.
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: Atom count is inconsistent, cannot write data file
The sum of atoms across processors does not equal the global number
of atoms. Probably some atoms have been lost.
E: Cannot open data file %s
The specified file cannot be opened. Check that the path and name are
correct.
*/