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bond_fene_expand.h
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Tue, Sep 24, 19:47
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rLAMMPS lammps
bond_fene_expand.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 BOND_CLASS
BondStyle
(
fene
/
expand
,
BondFENEExpand
)
#else
#ifndef LMP_BOND_FENE_EXPAND_H
#define LMP_BOND_FENE_EXPAND_H
#include <stdio.h>
#include "bond.h"
namespace
LAMMPS_NS
{
class
BondFENEExpand
:
public
Bond
{
public:
BondFENEExpand
(
class
LAMMPS
*
);
virtual
~
BondFENEExpand
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
equilibrium_distance
(
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
double
single
(
int
,
double
,
int
,
int
,
double
&
);
protected:
double
TWO_1_3
;
double
*
k
,
*
r0
,
*
epsilon
,
*
sigma
,
*
shift
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %d %d %g
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
E: Bad FENE bond
Two atoms in a FENE bond have become so far apart that the bond cannot
be computed.
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
W: Use special bonds = 0,1,1 with bond style fene/expand
Most FENE models need this setting for the special_bonds command.
W: FENE bond too long: %ld %g
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
*/
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