/usr/include/liggghts/read_dump.h is in libliggghts-dev 3.0.3+repack-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 | /* -*- 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
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: Invalid dump reader style
Self-explanatory.
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 x,y,z fields do not have consistent scaling
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: 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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