forked from lijiext/lammps
161 lines
4.4 KiB
C++
161 lines
4.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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Contributed by Timothy Sirk
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------------------------------------------------------------------------- */
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#ifdef COMMAND_CLASS
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CommandStyle(read_dump,ReadDump)
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#else
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#ifndef LMP_READ_DUMP_H
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#define LMP_READ_DUMP_H
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#include <stdio.h>
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#include "pointers.h"
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namespace LAMMPS_NS {
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class ReadDump : protected Pointers {
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public:
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ReadDump(class LAMMPS *);
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~ReadDump();
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void command(int, char **);
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void store_files(int, char **);
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void setup_reader(int, char **);
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bigint seek(bigint, int);
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void header(int);
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bigint next(bigint, bigint, int, int);
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void atoms();
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int fields_and_keywords(int, char **);
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private:
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int me,nprocs;
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FILE *fp;
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int dimension;
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int triclinic;
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int nfile; // # of dump files to process
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char **files; // list of file names
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int currentfile; // currently open file
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int boxflag; // overwrite simulation with dump file box params
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int replaceflag,addflag; // flags for processing dump snapshot atoms
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int trimflag,purgeflag;
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int scaleflag; // user 0/1 if dump file coords are unscaled/scaled
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int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped
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char *readerstyle; // style of dump files to read
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int nfield; // # of fields to extract from dump file
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int *fieldtype; // type of each field = X,VY,IZ,etc
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char **fieldlabel; // user specified label for field
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double **fields; // per-atom field values
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int scaled; // 0/1 if dump file coords are unscaled/scaled
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int wrapped; // 0/1 if dump file coords are unwrapped/wrapped
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double box[3][3]; // dump file box parameters
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double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz; // dump snapshot box params
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double xprd,yprd,zprd;
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bigint nsnapatoms; // # of atoms in dump file shapshot
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int npurge,nreplace,ntrim,nadd; // stats on processed atoms
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int addproc; // proc that should add next atom
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int yindex,zindex; // field index for Y,Z coords
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int *uflag; // set to 1 if snapshot atom matches owned atom
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int *ucflag,*ucflag_all; // set to 1 if snapshot chunk atom was processed
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class Reader *reader; // class that reads dump file
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int whichtype(char *);
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void process_atoms(int);
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void delete_atoms();
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double xfield(int, int);
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double yfield(int, int);
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double zfield(int, int);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Read_dump command before simulation box is defined
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The read_dump command cannot be used before a read_data, read_restart,
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or create_box command.
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Dump file does not contain requested snapshot
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Self-explanatory.
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E: Unknown dump reader style
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The choice of dump reader style via the format keyword is unknown.
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E: No box information in dump. You have to use 'box no'
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Self-explanatory.
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E: Read_dump triclinic status does not match simulation
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Both the dump snapshot and the current LAMMPS simulation must
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be using either an orthogonal or triclinic box.
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E: Read_dump field not found in dump file
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Self-explanatory.
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E: Read_dump xyz fields do not have consistent scaling/wrapping
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Self-explanatory.
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E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
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For triclinic boxes and scaled coordinates you must specify all 3 of
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the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
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coordinates.
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E: Too many total atoms
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See the setting for bigint in the src/lmptype.h file.
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E: Read dump of atom property that isn't allocated
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Self-explanatory.
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E: Duplicate fields in read_dump command
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Self-explanatory.
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E: If read_dump purges it cannot replace or trim
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These operations are not compatible. See the read_dump doc
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page for details.
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*/
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