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lammps/src/dump.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.
------------------------------------------------------------------------- */
#ifndef LMP_DUMP_H
#define LMP_DUMP_H
#include "stdio.h"
#include "pointers.h"
namespace LAMMPS_NS {
class Dump : protected Pointers {
public:
char *id; // user-defined name of Dump
char *style; // style of Dump
int igroup,groupbit; // group that Dump is performed on
int first_flag; // 0 if no initial dump, 1 if yes initial dump
int clearstep; // 1 if dump invokes computes, 0 if not
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
// static variable across all Dump objects
static Dump *dumpptr; // holds a ptr to Dump currently being used
Dump(class LAMMPS *, int, char **);
virtual ~Dump();
void init();
virtual void write();
virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_comm(int, int, double *) {}
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
void modify_params(int, char **);
virtual bigint memory_usage();
protected:
int me,nprocs; // proc info
char *filename; // user-specified file
int compressed; // 1 if dump file is written compressed, 0 no
int binary; // 1 if dump file is written binary, 0 no
int multifile; // 0 = one big file, 1 = one file per timestep
int multiproc; // 0 = proc 0 writes for all, 1 = one file/proc
int header_flag; // 0 = item, 2 = xyz
int flush_flag; // 0 if no flush, 1 if flush every dump
int sort_flag; // 1 if sorted output
int append_flag; // 1 if open file in append mode, 0 if not
int padflag; // timestep padding in filename
int singlefile_opened; // 1 = one big file, already opened, else 0
int sortcol; // 0 to sort on ID, 1-N on columns
int sortcolm1; // sortcol - 1
int sortorder; // ASCEND or DESCEND
char boundstr[9]; // encoding of boundary flags
char *format_default; // default format string
char *format_user; // format string set by user
char *format; // format string for the file write
FILE *fp; // file to write dump to
int size_one; // # of quantities for one atom
int nme; // # of atoms in this dump from me
double boxxlo,boxxhi; // local copies of domain values
double boxylo,boxyhi; // lo/hi are bounding box for triclinic
double boxzlo,boxzhi;
double boxxy,boxxz,boxyz;
bigint ntotal; // # of per-atom lines in snapshot
int reorderflag; // 1 if OK to reorder instead of sort
int ntotal_reorder; // # of atoms that must be in snapshot
int nme_reorder; // # of atoms I must own in snapshot
int idlo; // lowest ID I own when reordering
int maxbuf; // size of buf
double *buf; // memory for atom quantities
int maxids; // size of ids
int maxsort; // size of bufsort, idsort, index
int maxproc; // size of proclist
int *ids; // list of atom IDs, if sorting on IDs
double *bufsort;
int *idsort,*index,*proclist;
class Irregular *irregular;
virtual void init_style() = 0;
virtual void openfile();
virtual int modify_param(int, char **) {return 0;}
virtual void write_header(bigint) = 0;
virtual int count() = 0;
virtual void pack(int *) = 0;
virtual void write_data(int, double *) = 0;
void sort();
static int idcompare(const void *, const void *);
static int bufcompare(const void *, const void *);
static int bufcompare_reverse(const void *, const void *);
};
}
#endif
/* ERROR/WARNING messages:
E: Cannot dump sort on atom IDs with no atom IDs defined
Self-explanatory.
E: Dump sort column is invalid
Self-explanatory.
E: Too many atoms to dump sort
Cannot sort when running with more than 2^31 atoms.
E: Too much per-proc info for dump
Number of local atoms times number of columns must fit in a 32-bit
integer for dump.
E: Cannot open gzipped file
LAMMPS is attempting to open a gzipped version of the specified file
but was unsuccessful. Check that the path and name are correct.
E: Cannot open dump file
The output file for the dump command cannot be opened. Check that the
path and name are correct.
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.
*/
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