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modify.h
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Sat, Aug 10, 14:59
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rLAMMPS lammps
modify.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 MODIFY_H
#define MODIFY_H
#include "stdio.h"
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Modify
:
protected
Pointers
{
public:
int
nfix
,
maxfix
;
int
n_initial_integrate
,
n_pre_decide
,
n_pre_exchange
,
n_pre_neighbor
;
int
n_post_force
,
n_final_integrate
,
n_end_of_step
,
n_thermo_energy
;
int
n_initial_integrate_respa
,
n_post_force_respa
,
n_final_integrate_respa
;
int
n_min_post_force
;
int
nfix_restart_peratom
;
class
Fix
**
fix
;
// list of fixes
int
*
fmask
;
// bit mask for when each fix is applied
int
ncompute
,
maxcompute
;
// list of computes
class
Compute
**
compute
;
Modify
(
class
LAMMPS
*
);
~
Modify
();
void
init
();
void
setup
();
void
initial_integrate
();
void
pre_decide
();
void
pre_exchange
();
void
pre_neighbor
();
void
post_force
(
int
);
void
final_integrate
();
void
end_of_step
();
double
thermo_energy
();
void
initial_integrate_respa
(
int
,
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
final_integrate_respa
(
int
);
void
min_post_force
(
int
);
void
add_fix
(
int
,
char
**
);
void
modify_fix
(
int
,
char
**
);
void
delete_fix
(
char
*
);
int
find_fix
(
char
*
);
void
add_compute
(
int
,
char
**
);
void
modify_compute
(
int
,
char
**
);
void
delete_compute
(
char
*
);
int
find_compute
(
char
*
);
void
write_restart
(
FILE
*
);
int
read_restart
(
FILE
*
);
void
restart_deallocate
();
int
memory_usage
();
private:
// lists of fixes to apply at different times
int
*
list_initial_integrate
,
*
list_pre_decide
;
int
*
list_pre_exchange
,
*
list_pre_neighbor
;
int
*
list_post_force
,
*
list_final_integrate
,
*
list_end_of_step
;
int
*
list_thermo_energy
;
int
*
list_initial_integrate_respa
,
*
list_post_force_respa
;
int
*
list_final_integrate_respa
;
int
*
list_min_post_force
;
int
*
end_of_step_every
;
int
nfix_restart_global
;
char
**
id_restart_global
;
char
**
style_restart_global
;
char
**
state_restart_global
;
char
**
id_restart_peratom
;
char
**
style_restart_peratom
;
int
*
index_restart_peratom
;
void
list_init
(
int
,
int
&
,
int
*&
);
void
list_init_end_of_step
(
int
,
int
&
,
int
*&
);
void
list_init_thermo_energy
(
int
,
int
&
,
int
*&
);
};
}
#endif
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