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angle_cg_cmm.h
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Created
Sun, Aug 25, 19:16
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1 KB
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text/x-c
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Tue, Aug 27, 19:16 (2 d)
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blob
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20081211
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rLAMMPS lammps
angle_cg_cmm.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 ANGLE_CLASS
AngleStyle
(
cg
/
cmm
/
old
,
AngleCGCMM
)
#else
#ifndef LMP_ANGLE_CG_CMM_H
#define LMP_ANGLE_CG_CMM_H
#include "stdio.h"
#include "angle.h"
#include "cg_cmm_parms.h"
namespace
LAMMPS_NS
{
class
AngleCGCMM
:
public
Angle
,
public
CGCMMParms
{
public:
AngleCGCMM
(
class
LAMMPS
*
);
~
AngleCGCMM
();
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
double
equilibrium_angle
(
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
);
protected:
void
ev_tally_lj13
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
,
double
);
private:
double
*
k
,
*
theta0
;
int
*
cg_type
;
double
*
epsilon
,
*
sigma
,
*
rcut
;
void
allocate
();
};
}
#endif
#endif
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