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dihedral_hybrid.h
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Sun, Aug 25, 20:12
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rLAMMPS lammps
dihedral_hybrid.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 DIHEDRAL_CLASS
DihedralStyle
(
hybrid
,
DihedralHybrid
)
#else
#ifndef LMP_DIHEDRAL_HYBRID_H
#define LMP_DIHEDRAL_HYBRID_H
#include <stdio.h>
#include "dihedral.h"
namespace
LAMMPS_NS
{
class
DihedralHybrid
:
public
Dihedral
{
public:
int
nstyles
;
// # of different dihedral styles
Dihedral
**
styles
;
// class list for each Dihedral style
char
**
keywords
;
// keyword for each dihedral style
DihedralHybrid
(
class
LAMMPS
*
);
~
DihedralHybrid
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
double
memory_usage
();
private:
int
*
map
;
// which style each dihedral type points to
int
*
ndihedrallist
;
// # of dihedrals in sub-style dihedrallists
int
*
maxdihedral
;
// max # of dihedrals sub-style lists can store
int
***
dihedrallist
;
// dihedrallist for each sub-style
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Dihedral style hybrid cannot use same dihedral style twice
Self-explanatory.
E: Dihedral style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Dihedral style hybrid cannot have none as an argument
Self-explanatory.
E: Dihedral coeff for hybrid has invalid style
Dihedral style hybrid uses another dihedral style as one of its
coefficients. The dihedral style used in the dihedral_coeff command
or read from a restart file is not recognized.
*/
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