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bond_quartic.h
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rLAMMPS lammps
bond_quartic.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
(
quartic
,
BondQuartic
)
#else
#ifndef LMP_BOND_QUARTIC_H
#define LMP_BOND_QUARTIC_H
#include "stdio.h"
#include "bond.h"
namespace
LAMMPS_NS
{
class
BondQuartic
:
public
Bond
{
public:
BondQuartic
(
class
LAMMPS
*
);
virtual
~
BondQuartic
();
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
,
*
b1
,
*
b2
,
*
rc
,
*
u0
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
E: Pair style does not support bond_style quartic
The pair style does not have a single() function, so it can
not be invoked by bond_style quartic.
E: Bond style quartic cannot be used with 3,4-body interactions
No angle, dihedral, or improper styles can be defined when using
bond style quartic.
E: Bond style quartic cannot be used with atom style template
This bond style can change the bond topology which is not
allowed with this atom style.
E: Bond style quartic requires special_bonds = 1,1,1
This is a restriction of the current bond quartic implementation.
*/
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