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improper_hybrid.h
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Created
Tue, Sep 10, 19:04
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1 KB
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text/x-c
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Thu, Sep 12, 19:04 (2 d)
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rLAMMPS lammps
improper_hybrid.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
(
hybrid
,
ImproperHybrid
)
#else
#ifndef LMP_IMPROPER_HYBRID_H
#define LMP_IMPROPER_HYBRID_H
#include "stdio.h"
#include "improper.h"
namespace
LAMMPS_NS
{
class
ImproperHybrid
:
public
Improper
{
public:
ImproperHybrid
(
class
LAMMPS
*
);
~
ImproperHybrid
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
double
memory_usage
();
private:
int
nstyles
;
// # of different improper styles
Improper
**
styles
;
// class list for each Improper style
char
**
keywords
;
// keyword for each improper style
int
*
map
;
// which style each improper type points to
int
*
nimproperlist
;
// # of impropers in sub-style improperlists
int
*
maximproper
;
// max # of impropers sub-style lists can store
int
***
improperlist
;
// improperlist for each sub-style
void
allocate
();
};
}
#endif
#endif
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