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pair_colloid.h
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Mon, Aug 26, 15:12
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rLAMMPS lammps
pair_colloid.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
(
colloid
,
PairColloid
)
#else
#ifndef LMP_PAIR_COLLOID_H
#define LMP_PAIR_COLLOID_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairColloid
:
public
Pair
{
public:
PairColloid
(
class
LAMMPS
*
);
virtual
~
PairColloid
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
void
write_data
(
FILE
*
);
void
write_data_all
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
protected:
enum
{
SMALL_SMALL
,
SMALL_LARGE
,
LARGE_LARGE
};
double
cut_global
;
double
**
cut
;
double
**
a12
,
**
d1
,
**
d2
,
**
diameter
,
**
a1
,
**
a2
,
**
offset
;
double
**
sigma
,
**
sigma3
,
**
sigma6
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
;
int
**
form
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Overlapping small/large in pair colloid
This potential is infinite when there is an overlap.
E: Overlapping large/large in pair colloid
This potential is infinite when there is an overlap.
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: Invalid d1 or d2 value for pair colloid coeff
Neither d1 or d2 can be < 0.
*/
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