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read_dump.h
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Thu, Nov 14, 21:15

read_dump.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.
Contributed by Timothy Sirk
------------------------------------------------------------------------- */
#ifdef COMMAND_CLASS
CommandStyle(read_dump,ReadDump)
#else
#ifndef LMP_READ_DUMP_H
#define LMP_READ_DUMP_H
#include <stdio.h>
#include "pointers.h"
namespace LAMMPS_NS {
class ReadDump : protected Pointers {
public:
ReadDump(class LAMMPS *);
~ReadDump();
void command(int, char **);
void store_files(int, char **);
void setup_reader(int, char **);
bigint seek(bigint, int);
void header(int);
bigint next(bigint, bigint, int, int);
void atoms();
int fields_and_keywords(int, char **);
private:
int me,nprocs;
FILE *fp;
int dimension;
int triclinic;
int nfile; // # of dump files to process
char **files; // list of file names
int currentfile; // currently open file
int boxflag; // overwrite simulation with dump file box params
int replaceflag,addflag; // flags for processing dump snapshot atoms
int trimflag,purgeflag;
int scaleflag; // user 0/1 if dump file coords are unscaled/scaled
int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped
char *readerstyle; // style of dump files to read
int nfield; // # of fields to extract from dump file
int *fieldtype; // type of each field = X,VY,IZ,etc
char **fieldlabel; // user specified label for field
double **fields; // per-atom field values
int scaled; // 0/1 if dump file coords are unscaled/scaled
int wrapped; // 0/1 if dump file coords are unwrapped/wrapped
double box[3][3]; // dump file box parameters
double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz; // dump snapshot box params
double xprd,yprd,zprd;
bigint nsnapatoms; // # of atoms in dump file shapshot
int npurge,nreplace,ntrim,nadd; // stats on processed atoms
int addproc; // proc that should add next atom
int yindex,zindex; // field index for Y,Z coords
int *uflag; // set to 1 if snapshot atom matches owned atom
int *ucflag,*ucflag_all; // set to 1 if snapshot chunk atom was processed
class Reader *reader; // class that reads dump file
int whichtype(char *);
void process_atoms(int);
void delete_atoms();
double xfield(int, int);
double yfield(int, int);
double zfield(int, int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Read_dump command before simulation box is defined
The read_dump command cannot be used before a read_data, read_restart,
or create_box command.
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: Dump file does not contain requested snapshot
Self-explanatory.
E: Unknown dump reader style
The choice of dump reader style via the format keyword is unknown.
E: No box information in dump. You have to use 'box no'
Self-explanatory.
E: Read_dump triclinic status does not match simulation
Both the dump snapshot and the current LAMMPS simulation must
be using either an orthogonal or triclinic box.
E: Read_dump field not found in dump file
Self-explanatory.
E: Read_dump xyz fields do not have consistent scaling/wrapping
Self-explanatory.
E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
For triclinic boxes and scaled coordinates you must specify all 3 of
the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
coordinates.
E: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
E: Read dump of atom property that isn't allocated
Self-explanatory.
E: Duplicate fields in read_dump command
Self-explanatory.
E: If read_dump purges it cannot replace or trim
These operations are not compatible. See the read_dump doc
page for details.
*/

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