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pair_nb3b_harmonic.h
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Tue, Sep 3, 18:52
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Thu, Sep 5, 18:52 (1 d, 23 h)
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rLAMMPS lammps
pair_nb3b_harmonic.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
(
nb3b
/
harmonic
,
PairNb3bHarmonic
)
#else
#ifndef LMP_PAIR_NB3B_HARMONIC_H
#define LMP_PAIR_NB3B_HARMONIC_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairNb3bHarmonic
:
public
Pair
{
public:
PairNb3bHarmonic
(
class
LAMMPS
*
);
virtual
~
PairNb3bHarmonic
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
init_style
();
protected:
struct
Param
{
double
k_theta
,
theta0
,
cutoff
;
double
cut
,
cutsq
;
int
ielement
,
jelement
,
kelement
;
};
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
char
**
elements
;
// names of unique elements
int
***
elem2param
;
// mapping from element triplets to parameters
int
*
map
;
// mapping from atom types to elements
int
nparams
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
Param
*
params
;
// parameter set for an I-J-K interaction
void
allocate
();
void
read_file
(
char
*
);
void
setup
();
void
twobody
(
Param
*
,
double
,
double
&
,
int
,
double
&
);
void
threebody
(
Param
*
,
Param
*
,
Param
*
,
double
,
double
,
double
*
,
double
*
,
double
*
,
double
*
,
int
,
double
&
);
};
}
#endif
#endif
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