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bond_harmonic_shift_cut.h
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Created
Tue, Aug 27, 20:46
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1 KB
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text/x-c
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Thu, Aug 29, 20:46 (2 d)
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blob
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rLAMMPS lammps
bond_harmonic_shift_cut.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 BOND_CLASS
BondStyle
(
harmonic
/
shift
/
cut
,
BondHarmonicShiftCut
)
#else
#ifndef LMP_BOND_HARMONIC_SHIFT_CUT_H
#define LMP_BOND_HARMONIC_SHIFT_CUT_H
#include "stdio.h"
#include "bond.h"
namespace
LAMMPS_NS
{
class
BondHarmonicShiftCut
:
public
Bond
{
public:
BondHarmonicShiftCut
(
class
LAMMPS
*
);
virtual
~
BondHarmonicShiftCut
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
double
equilibrium_distance
(
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
double
single
(
int
,
double
,
int
,
int
);
protected:
double
*
k
,
*
r0
,
*
r1
;
void
allocate
();
};
}
#endif
#endif
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