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angle_cosine_shift_exp.h
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Created
Thu, Jun 27, 22:26
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text/x-c
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Sat, Jun 29, 22:26 (1 d, 23 h)
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rLAMMPS lammps
angle_cosine_shift_exp.h
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/* -*- c++ -*- ----------------------------------------------------------
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 ANGLE_CLASS
AngleStyle
(
cosine
/
shift
/
exp
,
AngleCosineShiftExp
)
#else
#ifndef LMP_ANGLE_COSINE_SHIFT_EXP_H
#define LMP_ANGLE_COSINE_SHIFT_EXP_H
#include "stdio.h"
#include "angle.h"
namespace
LAMMPS_NS
{
class
AngleCosineShiftExp
:
public
Angle
{
public:
AngleCosineShiftExp
(
class
LAMMPS
*
);
virtual
~
AngleCosineShiftExp
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
double
equilibrium_angle
(
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
);
protected:
bool
*
doExpansion
;
double
*
umin
,
*
a
,
*
opt1
;
double
*
theta0
;
double
*
sint
;
double
*
cost
;
void
allocate
();
};
}
#endif
#endif
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