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dihedral_multi_harmonic_omp.h
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Fri, Aug 16, 23:47
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Sun, Aug 18, 23:47 (1 d, 23 h)
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rLAMMPS lammps
dihedral_multi_harmonic_omp.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 DIHEDRAL_CLASS
DihedralStyle
(
multi
/
harmonic
/
omp
,
DihedralMultiHarmonicOMP
)
#else
#ifndef LMP_DIHEDRAL_MULTI_HARMONIC_OMP_H
#define LMP_DIHEDRAL_MULTI_HARMONIC_OMP_H
#include "stdio.h"
#include "dihedral_omp.h"
namespace
LAMMPS_NS
{
class
DihedralMultiHarmonicOMP
:
public
DihedralOMP
{
public:
DihedralMultiHarmonicOMP
(
class
LAMMPS
*
);
~
DihedralMultiHarmonicOMP
();
virtual
void
compute
(
int
,
int
);
virtual
void
coeff
(
int
,
int
,
char
**
);
virtual
void
write_restart
(
FILE
*
);
virtual
void
read_restart
(
FILE
*
);
virtual
double
memory_usage
();
protected:
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_BOND
>
void
eval
();
private:
double
*
a1
,
*
a2
,
*
a3
,
*
a4
,
*
a5
;
void
allocate
();
};
}
#endif
#endif
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