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lammps/src/dump_cfg.h
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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();
void init();
void write_header(int);
void write_data(int, double *);
int modify_param2(int, char **);
private:
int ntypes; // # of atom types
char **typenames; // array of element names for each type
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
int *recvcounts; // # of data (tag info) received from all procs
int *displs; // displacement of data (tag info) within buffer
int *tags; // atom IDs of all the chosen atoms collected
double **rbuf; // buf of data lines for data lines rearrangement
void create_sorted_tags();
static int tag_compare(const void *, const void *);
};
}
#endif
#endif
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