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fix_deform.h
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Fri, Aug 1, 14:00
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rLAMMPS lammps
fix_deform.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.
------------------------------------------------------------------------- */
#ifndef FIX_DEFORM_H
#define FIX_DEFORM_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixDeform
:
public
Fix
{
public:
int
remapflag
;
// whether x,v are remapped across PBC
int
dimflag
[
6
];
// which dims are deformed
FixDeform
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixDeform
();
int
setmask
();
void
init
();
void
pre_exchange
();
void
end_of_step
();
private:
int
triclinic
,
scaleflag
,
flip
;
double
*
h_rate
,
*
h_ratelo
;
int
kspace_flag
;
// 1 if KSpace invoked, 0 if not
int
nrigid
;
// number of rigid fixes
int
*
rfix
;
// indices of rigid fixes
struct
Set
{
int
style
,
substyle
;
double
flo
,
fhi
,
ftilt
;
double
dlo
,
dhi
,
dtilt
;
double
scale
,
vel
,
rate
;
double
lo_initial
,
hi_initial
;
double
lo_start
,
hi_start
,
lo_stop
,
hi_stop
,
lo_target
,
hi_target
;
double
tilt_initial
,
tilt_start
,
tilt_stop
,
tilt_target
,
tilt_flip
;
double
vol_initial
,
vol_start
;
int
fixed
,
dynamic1
,
dynamic2
;
};
Set
*
set
;
void
options
(
int
,
char
**
);
};
}
#endif
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