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compute_spec_atom.h
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Mon, Jul 1, 10:57
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rLAMMPS lammps
compute_spec_atom.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Labo0ratories
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 COMPUTE_CLASS
ComputeStyle
(
SPEC
/
ATOM
,
ComputeSpecAtom
)
#else
#ifndef LMP_COMPUTE_SPEC_ATOM_H
#define LMP_COMPUTE_SPEC_ATOM_H
#include "compute.h"
#include "pointers.h"
namespace
LAMMPS_NS
{
class
ComputeSpecAtom
:
public
Compute
{
public:
ComputeSpecAtom
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeSpecAtom
();
void
init
()
{}
void
compute_peratom
();
double
memory_usage
();
private:
int
nvalues
;
int
nmax
;
double
*
buf
;
double
*
vbuf
;
typedef
void
(
ComputeSpecAtom
::*
FnPtrPack
)(
int
);
FnPtrPack
*
pack_choice
;
void
pack_q
(
int
);
void
pack_x
(
int
);
void
pack_y
(
int
);
void
pack_z
(
int
);
void
pack_vx
(
int
);
void
pack_vy
(
int
);
void
pack_vz
(
int
);
void
pack_abo01
(
int
);
void
pack_abo02
(
int
);
void
pack_abo03
(
int
);
void
pack_abo04
(
int
);
void
pack_abo05
(
int
);
void
pack_abo06
(
int
);
void
pack_abo07
(
int
);
void
pack_abo08
(
int
);
void
pack_abo09
(
int
);
void
pack_abo10
(
int
);
void
pack_abo11
(
int
);
void
pack_abo12
(
int
);
void
pack_abo13
(
int
);
void
pack_abo14
(
int
);
void
pack_abo15
(
int
);
void
pack_abo16
(
int
);
void
pack_abo17
(
int
);
void
pack_abo18
(
int
);
void
pack_abo19
(
int
);
void
pack_abo20
(
int
);
void
pack_abo21
(
int
);
void
pack_abo22
(
int
);
void
pack_abo23
(
int
);
void
pack_abo24
(
int
);
class
PairReaxC
*
reaxc
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
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 reaxc/atom for atom reaxc that isn't allocated
Self-explanatory.
E: Invalid keyword in compute reaxc/atom command
Self-explanatory.
*/
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