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pair_gayberne.h
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Fri, Aug 30, 02:08
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rLAMMPS lammps
pair_gayberne.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 PAIR_CLASS
PairStyle
(
gayberne
,
PairGayBerne
)
#else
#ifndef LMP_PAIR_GAYBERNE_H
#define LMP_PAIR_GAYBERNE_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairGayBerne
:
public
Pair
{
public:
PairGayBerne
(
LAMMPS
*
lmp
);
virtual
~
PairGayBerne
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
virtual
void
init_style
();
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
protected:
enum
{
SPHERE_SPHERE
,
SPHERE_ELLIPSE
,
ELLIPSE_SPHERE
,
ELLIPSE_ELLIPSE
};
double
cut_global
;
double
**
cut
;
double
gamma
,
upsilon
,
mu
;
// Gay-Berne parameters
double
**
shape1
;
// per-type radii in x, y and z
double
**
shape2
;
// per-type radii in x, y and z SQUARED
double
*
lshape
;
// precalculation based on the shape
double
**
well
;
// well depth scaling along each axis ^ -1.0/mu
double
**
epsilon
,
**
sigma
;
// epsilon and sigma values for atom-type pairs
int
**
form
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
;
double
**
offset
;
int
*
setwell
;
class
AtomVecEllipsoid
*
avec
;
void
allocate
();
double
gayberne_analytic
(
const
int
i
,
const
int
j
,
double
a1
[
3
][
3
],
double
a2
[
3
][
3
],
double
b1
[
3
][
3
],
double
b2
[
3
][
3
],
double
g1
[
3
][
3
],
double
g2
[
3
][
3
],
double
*
r12
,
const
double
rsq
,
double
*
fforce
,
double
*
ttor
,
double
*
rtor
);
double
gayberne_lj
(
const
int
i
,
const
int
j
,
double
a1
[
3
][
3
],
double
b1
[
3
][
3
],
double
g1
[
3
][
3
],
double
*
r12
,
const
double
rsq
,
double
*
fforce
,
double
*
ttor
);
void
compute_eta_torque
(
double
m
[
3
][
3
],
double
m2
[
3
][
3
],
double
*
s
,
double
ans
[
3
][
3
]);
};
}
#endif
#endif
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