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atom_vec.h
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Sat, Nov 23, 23:12
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rLAMMPS lammps
atom_vec.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 LMP_ATOM_VEC_H
#define LMP_ATOM_VEC_H
#include "stdio.h"
#include "pointers.h"
namespace
LAMMPS_NS
{
class
AtomVec
:
protected
Pointers
{
public:
int
molecular
;
// 0 = atomic, 1 = molecular system
int
bonds_allow
,
angles_allow
;
// 1 if bonds, angles are used
int
dihedrals_allow
,
impropers_allow
;
// 1 if dihedrals, impropers used
int
mass_type
;
// 1 if per-type masses
int
dipole_type
;
// 1 if per-type dipole moments
int
comm_x_only
;
// 1 if only exchange x in forward comm
int
comm_f_only
;
// 1 if only exchange f in reverse comm
int
size_forward
;
// # of values per atom in comm
int
size_reverse
;
// # in reverse comm
int
size_border
;
// # in border comm
int
size_velocity
;
// # of velocity based quantities
int
size_data_atom
;
// number of values in Atom line
int
size_data_vel
;
// number of values in Velocity line
int
size_data_bonus
;
// number of values in Bonus line
int
xcol_data
;
// column (1-N) where x is in Atom line
int
cudable
;
// 1 if atom style is CUDA-enabled
int
*
maxsend
;
// CUDA-specific variable
AtomVec
(
class
LAMMPS
*
);
virtual
~
AtomVec
()
{}
virtual
void
settings
(
int
,
char
**
);
virtual
void
init
();
virtual
void
grow
(
int
)
=
0
;
virtual
void
grow_reset
()
=
0
;
virtual
void
copy
(
int
,
int
,
int
)
=
0
;
virtual
void
clear_bonus
()
{}
virtual
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
)
=
0
;
virtual
int
pack_comm_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
)
=
0
;
virtual
int
pack_comm_hybrid
(
int
,
int
*
,
double
*
)
{
return
0
;}
virtual
void
unpack_comm
(
int
,
int
,
double
*
)
=
0
;
virtual
void
unpack_comm_vel
(
int
,
int
,
double
*
)
=
0
;
virtual
int
unpack_comm_hybrid
(
int
,
int
,
double
*
)
{
return
0
;}
virtual
int
pack_reverse
(
int
,
int
,
double
*
)
=
0
;
virtual
int
pack_reverse_hybrid
(
int
,
int
,
double
*
)
{
return
0
;}
virtual
void
unpack_reverse
(
int
,
int
*
,
double
*
)
=
0
;
virtual
int
unpack_reverse_hybrid
(
int
,
int
*
,
double
*
)
{
return
0
;}
virtual
int
pack_border
(
int
,
int
*
,
double
*
,
int
,
int
*
)
=
0
;
virtual
int
pack_border_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
)
=
0
;
virtual
int
pack_border_hybrid
(
int
,
int
*
,
double
*
)
{
return
0
;}
virtual
void
unpack_border
(
int
,
int
,
double
*
)
=
0
;
virtual
void
unpack_border_vel
(
int
,
int
,
double
*
)
=
0
;
virtual
int
unpack_border_hybrid
(
int
,
int
,
double
*
)
{
return
0
;}
virtual
int
pack_exchange
(
int
,
double
*
)
=
0
;
virtual
int
unpack_exchange
(
double
*
)
=
0
;
virtual
int
size_restart
()
=
0
;
virtual
int
pack_restart
(
int
,
double
*
)
=
0
;
virtual
int
unpack_restart
(
double
*
)
=
0
;
virtual
void
write_restart_settings
(
FILE
*
)
{}
virtual
void
read_restart_settings
(
FILE
*
)
{}
virtual
void
create_atom
(
int
,
double
*
)
=
0
;
virtual
void
data_atom
(
double
*
,
tagint
,
char
**
)
=
0
;
virtual
void
data_atom_bonus
(
int
,
char
**
)
{}
virtual
int
data_atom_hybrid
(
int
,
char
**
)
{
return
0
;}
virtual
void
data_vel
(
int
,
char
**
);
virtual
int
data_vel_hybrid
(
int
,
char
**
)
{
return
0
;}
virtual
void
pack_data
(
double
**
)
=
0
;
virtual
int
pack_data_hybrid
(
int
,
double
*
)
{
return
0
;}
virtual
void
write_data
(
FILE
*
,
int
,
double
**
)
=
0
;
virtual
int
write_data_hybrid
(
FILE
*
,
double
*
)
{
return
0
;}
virtual
void
pack_vel
(
double
**
);
virtual
int
pack_vel_hybrid
(
int
,
double
*
)
{
return
0
;}
virtual
void
write_vel
(
FILE
*
,
int
,
double
**
);
virtual
int
write_vel_hybrid
(
FILE
*
,
double
*
)
{
return
0
;}
int
pack_bond
(
int
**
);
void
write_bond
(
FILE
*
,
int
,
int
**
,
int
);
int
pack_angle
(
int
**
);
void
write_angle
(
FILE
*
,
int
,
int
**
,
int
);
void
pack_dihedral
(
int
**
);
void
write_dihedral
(
FILE
*
,
int
,
int
**
,
int
);
void
pack_improper
(
int
**
);
void
write_improper
(
FILE
*
,
int
,
int
**
,
int
);
virtual
bigint
memory_usage
()
=
0
;
protected:
int
nmax
;
// local copy of atom->nmax
int
deform_vremap
;
// local copy of domain properties
int
deform_groupbit
;
double
*
h_rate
;
};
}
#endif
/* ERROR/WARNING messages:
E: Invalid atom_style command
Self-explanatory.
E: USER-CUDA package requires a cuda enabled atom_style
Self-explanatory.
*/
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