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atom_vec_molecular.h
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Wed, Nov 13, 13:44
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Fri, Nov 15, 13:44 (1 d, 23 h)
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rLAMMPS lammps
atom_vec_molecular.h
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/* -*- c++ -*- ----------------------------------------------------------
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 ATOM_CLASS
AtomStyle
(
molecular
,
AtomVecMolecular
)
#else
#ifndef LMP_ATOM_VEC_MOLECULAR_H
#define LMP_ATOM_VEC_MOLECULAR_H
#include "atom_vec.h"
namespace
LAMMPS_NS
{
class
AtomVecMolecular
:
public
AtomVec
{
public:
AtomVecMolecular
(
class
LAMMPS
*
);
void
grow
(
int
);
void
grow_reset
();
void
copy
(
int
,
int
,
int
);
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_comm_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_comm
(
int
,
int
,
double
*
);
void
unpack_comm_vel
(
int
,
int
,
double
*
);
int
pack_reverse
(
int
,
int
,
double
*
);
void
unpack_reverse
(
int
,
int
*
,
double
*
);
int
pack_border
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_border_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_border_hybrid
(
int
,
int
*
,
double
*
);
void
unpack_border
(
int
,
int
,
double
*
);
void
unpack_border_vel
(
int
,
int
,
double
*
);
int
unpack_border_hybrid
(
int
,
int
,
double
*
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
double
*
);
int
size_restart
();
int
pack_restart
(
int
,
double
*
);
int
unpack_restart
(
double
*
);
void
create_atom
(
int
,
double
*
);
void
data_atom
(
double
*
,
imageint
,
char
**
);
int
data_atom_hybrid
(
int
,
char
**
);
void
pack_data
(
double
**
);
int
pack_data_hybrid
(
int
,
double
*
);
void
write_data
(
FILE
*
,
int
,
double
**
);
int
write_data_hybrid
(
FILE
*
,
double
*
);
bigint
memory_usage
();
private:
tagint
*
tag
;
int
*
type
,
*
mask
;
imageint
*
image
;
double
**
x
,
**
v
,
**
f
;
tagint
*
molecule
;
int
**
nspecial
;
tagint
**
special
;
int
*
num_bond
;
int
**
bond_type
;
tagint
**
bond_atom
;
int
*
num_angle
;
int
**
angle_type
;
tagint
**
angle_atom1
,
**
angle_atom2
,
**
angle_atom3
;
int
*
num_dihedral
;
int
**
dihedral_type
;
tagint
**
dihedral_atom1
,
**
dihedral_atom2
,
**
dihedral_atom3
,
**
dihedral_atom4
;
int
*
num_improper
;
int
**
improper_type
;
tagint
**
improper_atom1
,
**
improper_atom2
,
**
improper_atom3
,
**
improper_atom4
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/
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