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dump_molfile.h
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Mon, Nov 18, 05:05

dump_molfile.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.
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef DUMP_CLASS
DumpStyle(molfile,DumpMolfile)
#else
#ifndef LMP_DUMP_MOLFILE_H
#define LMP_DUMP_MOLFILE_H
#include "dump.h"
namespace LAMMPS_NS {
class DumpMolfile : public Dump {
public:
DumpMolfile(LAMMPS *, int, char**);
virtual ~DumpMolfile();
virtual void write();
protected:
class MolfileInterface *mf; //< handles low-level I/O
// per-atom data
float *coords, *vels, *masses, *charges, *radiuses;
int *types, *molids;
char **typenames;
int natoms,me,ntotal,ntypes;
int need_structure;
int unwrap_flag; // 1 if writing unwrapped atom coords, 0 if not
int velocity_flag; // 1 if writing velocities, 0 if not
int topology_flag; // 1 if writing topology data, 0 if not
float cell[6]; // cell parameters: A, B, C, alpha, beta, gamma
virtual void init_style();
virtual int modify_param(int, char **);
virtual void write_header(bigint) {};
virtual void pack(tagint *);
virtual void write_data(int, double *);
virtual bigint memory_usage();
virtual void openfile();
};
}
#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 Molfile 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
The output file for the dump command cannot be opened. Check that the
path and name are correct.
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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