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fix_store_state.h
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Wed, Oct 2, 17:40
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2 KB
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text/x-c
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Fri, Oct 4, 17:40 (2 d)
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blob
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rLAMMPS lammps
fix_store_state.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
store
/
state
,
FixStoreState
)
#else
#ifndef LMP_FIX_STORE_STATE_H
#define LMP_FIX_STORE_STATE_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixStoreState
:
public
Fix
{
public:
FixStoreState
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixStoreState
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
end_of_step
();
double
memory_usage
();
void
grow_arrays
(
int
);
void
copy_arrays
(
int
,
int
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
int
,
double
*
);
int
pack_restart
(
int
,
double
*
);
void
unpack_restart
(
int
,
int
);
int
size_restart
(
int
);
int
maxsize_restart
();
private:
int
nvalues
;
int
*
which
,
*
argindex
,
*
value2index
;
char
**
ids
;
double
**
values
;
// archived atom properties
double
*
vbuf
;
// 1d ptr to values
int
comflag
;
double
cm
[
3
];
// center of mass
int
kflag
,
cfv_flag
,
firstflag
;
int
cfv_any
;
// 1 if any compute/fix/variable specified
typedef
void
(
FixStoreState
::*
FnPtrPack
)(
int
);
FnPtrPack
*
pack_choice
;
// ptrs to pack functions
void
pack_id
(
int
);
void
pack_molecule
(
int
);
void
pack_type
(
int
);
void
pack_mass
(
int
);
void
pack_x
(
int
);
void
pack_y
(
int
);
void
pack_z
(
int
);
void
pack_xs
(
int
);
void
pack_ys
(
int
);
void
pack_zs
(
int
);
void
pack_xs_triclinic
(
int
);
void
pack_ys_triclinic
(
int
);
void
pack_zs_triclinic
(
int
);
void
pack_xu
(
int
);
void
pack_yu
(
int
);
void
pack_zu
(
int
);
void
pack_xu_triclinic
(
int
);
void
pack_yu_triclinic
(
int
);
void
pack_zu_triclinic
(
int
);
void
pack_ix
(
int
);
void
pack_iy
(
int
);
void
pack_iz
(
int
);
void
pack_vx
(
int
);
void
pack_vy
(
int
);
void
pack_vz
(
int
);
void
pack_fx
(
int
);
void
pack_fy
(
int
);
void
pack_fz
(
int
);
void
pack_q
(
int
);
void
pack_mux
(
int
);
void
pack_muy
(
int
);
void
pack_muz
(
int
);
void
pack_radius
(
int
);
void
pack_omegax
(
int
);
void
pack_omegay
(
int
);
void
pack_omegaz
(
int
);
void
pack_angmomx
(
int
);
void
pack_angmomy
(
int
);
void
pack_angmomz
(
int
);
void
pack_quatw
(
int
);
void
pack_quati
(
int
);
void
pack_quatj
(
int
);
void
pack_quatk
(
int
);
void
pack_tqx
(
int
);
void
pack_tqy
(
int
);
void
pack_tqz
(
int
);
};
}
#endif
#endif
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