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lammps/src/dump_local.h
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dump_local.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.
------------------------------------------------------------------------- */
#ifdef DUMP_CLASS
DumpStyle(local,DumpLocal)
#else
#ifndef LMP_DUMP_LOCAL_H
#define LMP_DUMP_LOCAL_H
#include "dump.h"
namespace LAMMPS_NS {
class DumpLocal : public Dump {
public:
DumpLocal(LAMMPS *, int, char **);
virtual ~DumpLocal();
private:
int nevery; // dump frequency to check Fix against
char *label; // string for dump file header
int nmine; // # of lines I am dumping
int *vtype; // type of each vector (INT, DOUBLE)
char **vformat; // format string for each vector element
char *columns; // column labels
int nfield; // # of keywords listed by user
int *field2index; // which compute,fix,variable calcs this field
int *argindex; // index into compute,fix scalar_atom,vector_atom
// 0 for scalar_atom, 1-N for vector_atom values
int ncompute; // # of Compute objects used by dump
char **id_compute; // their IDs
class Compute **compute; // list of ptrs to the Compute objects
int nfix; // # of Fix objects used by dump
char **id_fix; // their IDs
class Fix **fix; // list of ptrs to the Fix objects
void init_style();
int modify_param(int, char **);
void write_header(bigint);
int count();
void pack(tagint *);
int convert_string(int, double *);
void write_data(int, double *);
void parse_fields(int, char **);
int add_compute(char *);
int add_fix(char *);
typedef void (DumpLocal::*FnPtrWrite)(int, double *);
FnPtrWrite write_choice; // ptr to write data functions
void write_string(int, double *);
void write_lines(int, double *);
// customize by adding a method prototype
typedef void (DumpLocal::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_index(int);
void pack_compute(int);
void pack_fix(int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: No dump local arguments specified
Self-explanatory.
E: Dump local cannot sort by atom ID
This is because dump local does not really dump per-atom info.
E: Could not find dump local compute ID
Self-explanatory.
E: Could not find dump local fix ID
Self-explanatory.
E: Dump local and fix not computed at compatible times
The fix must produce per-atom quantities on timesteps that dump local
needs them.
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: Compute used in dump between runs is not current
The compute was not invoked on the current timestep, therefore it
cannot be used in a dump between runs.
E: Dump local count is not consistent across input fields
Every column of output must be the same length.
E: Invalid attribute in dump local command
Self-explantory.
E: Dump local compute does not compute local info
Self-explanatory.
E: Dump local compute does not calculate local vector
Self-explanatory.
E: Dump local compute does not calculate local array
Self-explanatory.
E: Dump local compute vector is accessed out-of-range
Self-explanatory.
E: Dump local fix does not compute local info
Self-explanatory.
E: Dump local fix does not compute local vector
Self-explanatory.
E: Dump local fix does not compute local array
Self-explanatory.
E: Dump local fix vector is accessed out-of-range
Self-explanatory.
E: Dump local attributes contain no compute or fix
Self-explanatory.
*/
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