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compute_pe_atom.h
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Created
Thu, Aug 22, 01:11
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1 KB
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text/x-c
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Sat, Aug 24, 01:11 (2 d)
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blob
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rLAMMPS lammps
compute_pe_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.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle
(
pe
/
atom
,
ComputePEAtom
)
#else
#ifndef LMP_COMPUTE_PE_ATOM_H
#define LMP_COMPUTE_PE_ATOM_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputePEAtom
:
public
Compute
{
public:
ComputePEAtom
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputePEAtom
();
void
init
()
{}
void
compute_peratom
();
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
double
memory_usage
();
private:
int
pairflag
,
bondflag
,
angleflag
,
dihedralflag
,
improperflag
;
int
nmax
;
double
*
energy
;
};
}
#endif
#endif
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