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angle_class2.h
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Fri, Sep 20, 03:18
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Sun, Sep 22, 03:18 (2 d)
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rLAMMPS lammps
angle_class2.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 ANGLE_CLASS
AngleStyle
(
class2
,
AngleClass2
)
#else
#ifndef LMP_ANGLE_CLASS2_H
#define LMP_ANGLE_CLASS2_H
#include <stdio.h>
#include "angle.h"
namespace
LAMMPS_NS
{
class
AngleClass2
:
public
Angle
{
public:
AngleClass2
(
class
LAMMPS
*
);
virtual
~
AngleClass2
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
double
equilibrium_angle
(
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
);
protected:
double
*
theta0
,
*
k2
,
*
k3
,
*
k4
;
double
*
bb_k
,
*
bb_r1
,
*
bb_r2
;
double
*
ba_k1
,
*
ba_k2
,
*
ba_r1
,
*
ba_r2
;
int
*
setflag_a
,
*
setflag_bb
,
*
setflag_ba
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/
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