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compute_ackland_atom.h
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Wed, Dec 11, 16:58
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Fri, Dec 13, 16:58 (2 d)
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rLAMMPS lammps
compute_ackland_atom.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.
------------------------------------------------------------------------- */
#ifndef COMPUTE_ACKLAND_ATOM_H
#define COMPUTE_ACKLAND_ATOM_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeAcklandAtom
:
public
Compute
{
public:
ComputeAcklandAtom
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeAcklandAtom
();
void
init
();
void
compute_peratom
();
int
memory_usage
();
private:
int
nmax
,
maxneigh
;
double
*
distsq
;
int
*
nearest
,
*
nearest_n0
,
*
nearest_n1
;
double
*
structure
;
class
NeighList
*
list
;
void
select
(
int
,
int
,
double
*
);
void
select2
(
int
,
int
,
double
*
,
int
*
);
};
}
#endif
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