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pair_beck.h
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Created
Tue, Nov 19, 07:50
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1 KB
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text/x-c
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Thu, Nov 21, 07:50 (2 d)
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rLAMMPS lammps
pair_beck.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
(
beck
,
PairBeck
)
#else
#ifndef PAIR_BECK_H
#define PAIR_BECK_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairBeck
:
public
Pair
{
public:
PairBeck
(
class
LAMMPS
*
);
virtual
~
PairBeck
();
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
*
);
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
protected:
double
cut_global
;
double
**
cut
;
double
**
AA
,
**
BB
;
double
**
aa
,
**
alpha
,
**
beta
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: All pair coeffs are not set
UNDOCUMENTED
*/
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