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compute_improper_local.h
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Created
Thu, Aug 22, 07:59
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text/x-c
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Sat, Aug 24, 07:59 (1 d, 23 h)
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rLAMMPS lammps
compute_improper_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 COMPUTE_CLASS
ComputeStyle
(
improper
/
local
,
ComputeImproperLocal
)
#else
#ifndef LMP_COMPUTE_IMPROPER_LOCAL_H
#define LMP_COMPUTE_IMPROPER_LOCAL_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeImproperLocal
:
public
Compute
{
public:
ComputeImproperLocal
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeImproperLocal
();
void
init
();
void
compute_local
();
double
memory_usage
();
private:
int
nvalues
,
cflag
;
int
ncount
;
int
nmax
;
double
*
vector
;
double
**
array
;
int
compute_impropers
(
int
);
void
reallocate
(
int
);
};
}
#endif
#endif
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