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pair_resquared.h
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rLAMMPS lammps
pair_resquared.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 PAIR_CLASS
PairStyle
(
resquared
,
PairRESquared
)
#else
#ifndef LMP_PAIR_RESQUARED_H
#define LMP_PAIR_RESQUARED_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairRESquared
:
public
Pair
{
public:
PairRESquared
(
LAMMPS
*
lmp
);
virtual
~
PairRESquared
();
virtual
void
compute
(
int
,
int
);
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
**
shape1
;
// per-type radii in x, y and z
double
**
shape2
;
// per-type radii in x, y and z SQUARED
double
*
lshape
;
// product of the radii
double
**
well
;
// well depth scaling along each axis
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
;
// per-particle temporaries for RE-squared calculation
struct
RE2Vars
{
// per particle precomputations for energy, force, torque
double
A
[
3
][
3
];
// Rotation matrix (lab->body)
double
aTe
[
3
][
3
];
// A'*E
double
gamma
[
3
][
3
];
// A'*S^2*A
// per particle precomputations for torque
double
sa
[
3
][
3
];
// S^2*A;
double
lA
[
3
][
3
][
3
];
// -A*rotation generator (x,y, or z)
double
lAtwo
[
3
][
3
][
3
];
// A'*S^2*lA
double
lAsa
[
3
][
3
][
3
];
// lAtwo+lA'*sa
};
void
allocate
();
void
precompute_i
(
const
int
i
,
RE2Vars
&
ws
);
double
det_prime
(
const
double
m
[
3
][
3
],
const
double
m2
[
3
][
3
]);
double
resquared_analytic
(
const
int
i
,
const
int
j
,
const
RE2Vars
&
wi
,
const
RE2Vars
&
wj
,
const
double
*
r
,
const
double
rsq
,
double
*
fforce
,
double
*
ttor
,
double
*
rtor
);
double
resquared_lj
(
const
int
i
,
const
int
j
,
const
RE2Vars
&
wi
,
const
double
*
r
,
const
double
rsq
,
double
*
fforce
,
double
*
ttor
,
bool
calc_torque
);
double
cr60
;
// 60^1/3
double
b_alpha
;
// 45/56
double
solv_f_a
;
// 3.0/(4.0*PI*-36)
double
solv_f_r
;
// 3.0/(4.0*PI*2025)
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair resquared requires atom style ellipsoid
Self-explanatory.
E: Pair resquared requires atoms with same type have same shape
Self-explanatory.
E: Pair resquared epsilon a,b,c coeffs are not all set
Self-explanatory.
E: Pair resquared epsilon and sigma coeffs are not all set
Self-explanatory.
E: Bad matrix inversion in mldivide3
This error should not occur unless the matrix is badly formed.
*/
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