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dump_local.h
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Thu, Sep 26, 22:53
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rLAMMPS lammps
dump_local.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.
------------------------------------------------------------------------- */
#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
**
);
~
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
(
int
*
);
void
write_data
(
int
,
double
*
);
void
parse_fields
(
int
,
char
**
);
int
add_compute
(
char
*
);
int
add_fix
(
char
*
);
// 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: 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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