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dump_cfg.h
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Mon, Sep 30, 08:00

dump_cfg.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 DUMP_CLASS
DumpStyle(cfg,DumpCFG)
#else
#ifndef LMP_DUMP_CFG_H
#define LMP_DUMP_CFG_H
#include "dump_custom.h"
namespace LAMMPS_NS {
class DumpCFG : public DumpCustom {
public:
DumpCFG(class LAMMPS *, int, char **);
~DumpCFG();
private:
char **auxname; // name strings of auxiliary properties
int nchosen; // # of lines to be written on a writing proc
int nlines; // # of lines transferred from buf to rbuf
double **rbuf; // buf of data lines for data lines rearrangement
int unwrapflag; // 1 if unwrapped coordinates are requested
void init_style();
void write_header(bigint);
void write_data(int, double *);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu'
This is a requirement of the CFG output format.
E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
Self-explanatory.
E: Invalid keyword in dump cfg command
Self-explanatory.
E: Dump cfg requires one snapshot per file
Use the wildcard "*" character in the filename.
*/

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