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dihedral_fourier.h
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Created
Thu, Jun 13, 01:20
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text/x-c
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Sat, Jun 15, 01:20 (2 d)
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blob
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rLAMMPS lammps
dihedral_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 DIHEDRAL_CLASS
DihedralStyle
(
fourier
,
DihedralFourier
)
#else
#ifndef LMP_DIHEDRAL_FOURIER_H
#define LMP_DIHEDRAL_FOURIER_H
#include <stdio.h>
#include "dihedral.h"
namespace
LAMMPS_NS
{
class
DihedralFourier
:
public
Dihedral
{
public:
DihedralFourier
(
class
LAMMPS
*
);
virtual
~
DihedralFourier
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
protected:
double
**
k
,
**
cos_shift
,
**
sin_shift
,
**
shift
;
int
**
multiplicity
;
int
*
nterms
;
int
implicit
,
weightflag
;
void
allocate
();
};
}
#endif
#endif
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