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fix.h
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Sun, Jul 28, 20:16
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rLAMMPS lammps
fix.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_H
#define FIX_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Fix
:
protected
Pointers
{
public:
char
*
id
,
*
style
;
int
igroup
,
groupbit
;
int
restart_global
;
// 1 if Fix saves global state, 0 if not
int
restart_peratom
;
// 1 if Fix saves peratom state, 0 if not
int
force_reneighbor
;
// 1 if Fix forces reneighboring, 0 if not
int
next_reneighbor
;
// next timestep to force a reneighboring
int
thermo_energy
;
// 1 if ThEng enabled via fix_modify, 0 if not
int
nevery
;
// how often to call an end_of_step fix
int
comm_forward
;
// size of forward communication (0 if none)
int
comm_reverse
;
// size of reverse communication (0 if none)
int
neigh_half_once
;
// 0/1 if needs half neigh list occasionally
int
neigh_half_every
;
// 0/1 if needs half neigh list every step
int
neigh_full_once
;
// 0/1 if needs full neigh list occasionally
int
neigh_full_every
;
// 0/1 if needs full neigh list every step
double
virial
[
6
];
// fix contribution to pressure virial
int
INITIAL_INTEGRATE
,
PRE_EXCHANGE
,
PRE_NEIGHBOR
;
// mask settings
int
POST_FORCE
,
FINAL_INTEGRATE
,
END_OF_STEP
,
THERMO_ENERGY
;
int
INITIAL_INTEGRATE_RESPA
,
POST_FORCE_RESPA
,
FINAL_INTEGRATE_RESPA
;
int
MIN_POST_FORCE
;
Fix
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
Fix
();
void
modify_params
(
int
,
char
**
);
virtual
int
setmask
()
=
0
;
virtual
void
init
()
{}
virtual
void
setup
()
{}
virtual
void
min_setup
()
{}
virtual
void
initial_integrate
()
{}
virtual
void
pre_exchange
()
{}
virtual
void
pre_neighbor
()
{}
virtual
void
post_force
(
int
)
{}
virtual
void
final_integrate
()
{}
virtual
void
end_of_step
()
{}
virtual
void
write_restart
(
FILE
*
)
{}
virtual
void
restart
(
char
*
)
{}
virtual
void
grow_arrays
(
int
)
{}
virtual
void
copy_arrays
(
int
,
int
)
{}
virtual
int
pack_exchange
(
int
,
double
*
)
{
return
0
;}
virtual
int
unpack_exchange
(
int
,
double
*
)
{
return
0
;}
virtual
int
pack_restart
(
int
,
double
*
)
{
return
0
;}
virtual
void
unpack_restart
(
int
,
int
)
{}
virtual
int
size_restart
(
int
)
{
return
0
;}
virtual
int
maxsize_restart
()
{
return
0
;}
virtual
void
initial_integrate_respa
(
int
,
int
)
{}
virtual
void
post_force_respa
(
int
,
int
,
int
)
{}
virtual
void
final_integrate_respa
(
int
)
{}
virtual
void
min_post_force
(
int
)
{}
virtual
int
pack_comm
(
int
,
int
*
,
double
*
,
int
*
)
{
return
0
;}
virtual
void
unpack_comm
(
int
,
int
,
double
*
)
{}
virtual
int
pack_reverse_comm
(
int
,
int
,
double
*
)
{
return
0
;}
virtual
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
)
{}
virtual
double
thermo
(
int
)
{
return
0.0
;}
virtual
int
dof
(
int
)
{
return
0
;}
virtual
void
dilate
(
int
,
double
,
double
,
double
,
double
)
{}
virtual
int
modify_param
(
int
,
char
**
)
{
return
0
;}
virtual
int
memory_usage
()
{
return
0
;}
};
}
#endif
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