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dihedral_spherical.h
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Sat, Nov 16, 05:19
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Mon, Nov 18, 05:19 (1 d, 22 h)
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rLAMMPS lammps
dihedral_spherical.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
(
spherical
,
DihedralSpherical
)
#else
#ifndef LMP_DIHEDRAL_SPHERICAL_H
#define LMP_DIHEDRAL_SPHERICAL_H
#include <stdio.h>
#include "dihedral.h"
namespace
LAMMPS_NS
{
class
DihedralSpherical
:
public
Dihedral
{
public:
DihedralSpherical
(
class
LAMMPS
*
);
virtual
~
DihedralSpherical
();
virtual
void
compute
(
int
,
int
);
double
CalcGeneralizedForces
(
int
,
double
,
double
,
double
,
double
*
,
double
*
,
double
*
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
protected:
int
*
nterms
;
double
**
Ccoeff
;
double
**
phi_mult
;
double
**
phi_shift
;
double
**
phi_offset
;
double
**
theta1_mult
;
double
**
theta1_shift
;
double
**
theta1_offset
;
double
**
theta2_mult
;
double
**
theta2_shift
;
double
**
theta2_offset
;
void
allocate
();
};
}
#endif
#endif
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