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improper_class2.h
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Created
Tue, Nov 5, 21:07
Size
1 KB
Mime Type
text/x-c
Expires
Thu, Nov 7, 21:07 (2 d)
Engine
blob
Format
Raw Data
Handle
22156862
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rLAMMPS lammps
improper_class2.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 IMPROPER_CLASS
ImproperStyle
(
class2
,
ImproperClass2
)
#else
#ifndef LMP_IMPROPER_CLASS2_H
#define LMP_IMPROPER_CLASS2_H
#include "stdio.h"
#include "improper.h"
namespace
LAMMPS_NS
{
class
ImproperClass2
:
public
Improper
{
public:
ImproperClass2
(
class
LAMMPS
*
);
~
ImproperClass2
();
void
compute
(
int
,
int
);
void
coeff
(
int
,
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
private:
double
*
k0
,
*
chi0
;
double
*
aa_k1
,
*
aa_k2
,
*
aa_k3
,
*
aa_theta0_1
,
*
aa_theta0_2
,
*
aa_theta0_3
;
int
*
setflag_i
,
*
setflag_aa
;
double
PI
;
void
allocate
();
void
angleangle
(
int
,
int
);
void
cross
(
double
*
,
double
*
,
double
*
);
double
dot
(
double
*
,
double
*
);
};
}
#endif
#endif
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