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improper_fourier.h
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Created
Wed, Sep 4, 17:30
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1 KB
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text/x-c
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Fri, Sep 6, 17:30 (2 d)
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blob
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rLAMMPS lammps
improper_fourier.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 IMPROPER_CLASS
ImproperStyle
(
fourier
,
ImproperFourier
)
#else
#ifndef LMP_IMPROPER_FOURIER_H
#define LMP_IMPROPER_FOURIER_H
#include <stdio.h>
#include "improper.h"
namespace
LAMMPS_NS
{
class
ImproperFourier
:
public
Improper
{
public:
ImproperFourier
(
class
LAMMPS
*
);
~
ImproperFourier
();
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
protected:
double
*
k
,
*
C0
,
*
C1
,
*
C2
;
int
*
all
;
void
addone
(
const
int
&
i1
,
const
int
&
i2
,
const
int
&
i3
,
const
int
&
i4
,
const
int
&
type
,
const
int
&
evflag
,
const
int
&
eflag
,
const
double
&
vb1x
,
const
double
&
vb1y
,
const
double
&
vb1z
,
const
double
&
vb2x
,
const
double
&
vb2y
,
const
double
&
vb2z
,
const
double
&
vb3x
,
const
double
&
vb3y
,
const
double
&
vb3z
);
void
allocate
();
};
}
#endif
#endif
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