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lammps/src/dump_dcd.h
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dump_dcd.h
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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 DUMP_CLASS
DumpStyle(dcd,DumpDCD)
#else
#ifndef LMP_DUMP_DCD_H
#define LMP_DUMP_DCD_H
#include "dump.h"
namespace LAMMPS_NS {
class DumpDCD : public Dump {
public:
DumpDCD(LAMMPS *, int, char**);
virtual ~DumpDCD();
private:
int natoms,ntotal;
int headerflag,nevery_save,nframes;
float *coords,*xf,*yf,*zf;
int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no
void init_style();
void openfile();
void write_header(bigint);
void pack(tagint *);
void write_data(int, double *);
int modify_param(int, char **);
bigint memory_usage();
void write_frame();
void write_dcd_header(const char *);
};
}
#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: Invalid dump dcd filename
Filenames used with the dump dcd style cannot be binary or compressed
or cause multiple files to be written.
E: Too many atoms for dump dcd
The system size must fit in a 32-bit integer to use this dump
style.
E: Dump dcd requires sorting by atom ID
Use the dump_modify sort command to enable this.
E: Cannot use variable every setting for dump dcd
The format of DCD dump files requires snapshots be output
at a constant frequency.
E: Cannot change dump_modify every for dump dcd
The frequency of writing dump dcd snapshots cannot be changed.
E: Cannot open dump file
Self-explanatory.
E: Dump dcd of non-matching # of atoms
Every snapshot written by dump dcd must contain the same # of atoms.
E: Too big a timestep for dump dcd
The timestep must fit in a 32-bit integer to use this dump style.
*/
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