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fix_addforce.h
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Wed, Sep 4, 21:21
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rLAMMPS lammps
fix_addforce.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 FIX_CLASS
FixStyle
(
addforce
,
FixAddForce
)
#else
#ifndef LMP_FIX_ADDFORCE_H
#define LMP_FIX_ADDFORCE_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixAddForce
:
public
Fix
{
public:
FixAddForce
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixAddForce
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
min_setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
min_post_force
(
int
);
double
compute_scalar
();
double
compute_vector
(
int
);
double
memory_usage
();
private:
double
xvalue
,
yvalue
,
zvalue
;
int
varflag
,
iregion
;
char
*
xstr
,
*
ystr
,
*
zstr
,
*
estr
;
char
*
idregion
;
int
xvar
,
yvar
,
zvar
,
evar
,
xstyle
,
ystyle
,
zstyle
,
estyle
;
double
foriginal
[
4
],
foriginal_all
[
4
];
int
force_flag
;
int
nlevels_respa
;
int
maxatom
;
double
**
sforce
;
};
}
#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: Region ID for fix addforce does not exist
Self-explanatory.
E: Variable name for fix addforce does not exist
Self-explanatory.
E: Variable for fix addforce is invalid style
Self-explanatory.
E: Cannot use variable energy with constant force in fix addforce
This is because for constant force, LAMMPS can compute the change
in energy directly.
E: Must use variable energy with fix addforce
Must define an energy vartiable when applyting a dynamic
force during minimization.
*/
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