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set.cpp
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Tue, Jun 4, 00:46
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Thu, Jun 6, 00:46 (2 d)
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blob
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rLAMMPS lammps
set.cpp
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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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "set.h"
#include "atom.h"
#include "atom_vec.h"
#include "domain.h"
#include "group.h"
#include "comm.h"
#include "neighbor.h"
#include "force.h"
#include "pair.h"
#include "random_park.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
#define ONEATOM 0
#define ATOM 1
#define BOND 2
#define ANGLE 3
#define DIHEDRAL 4
#define IMPROPER 5
#define CHARGE 6
#define DIPOLE 7
#define WARMUP 100
/* ---------------------------------------------------------------------- */
Set
::
Set
(
LAMMPS
*
lmp
)
:
Pointers
(
lmp
)
{}
/* ---------------------------------------------------------------------- */
void
Set
::
command
(
int
narg
,
char
**
arg
)
{
if
(
domain
->
box_exist
==
0
)
error
->
all
(
"Set command before simulation box is defined"
);
if
(
atom
->
natoms
==
0
)
error
->
all
(
"Set command with no atoms existing"
);
if
(
narg
!=
3
)
error
->
all
(
"Illegal set command"
);
// set style
int
style
;
if
(
strcmp
(
arg
[
1
],
"atom"
)
==
0
)
style
=
ATOM
;
else
if
(
strcmp
(
arg
[
1
],
"bond"
)
==
0
)
style
=
BOND
;
else
if
(
strcmp
(
arg
[
1
],
"angle"
)
==
0
)
style
=
ANGLE
;
else
if
(
strcmp
(
arg
[
1
],
"dihedral"
)
==
0
)
style
=
DIHEDRAL
;
else
if
(
strcmp
(
arg
[
1
],
"improper"
)
==
0
)
style
=
IMPROPER
;
else
if
(
strcmp
(
arg
[
1
],
"charge"
)
==
0
)
style
=
CHARGE
;
else
if
(
strcmp
(
arg
[
1
],
"dipole"
)
==
0
)
style
=
DIPOLE
;
else
style
=
ONEATOM
;
// set atom or group
int
atomid
,
igroup
,
groupbit
;
if
(
style
==
ONEATOM
)
atomid
=
atoi
(
arg
[
0
]);
else
{
igroup
=
group
->
find
(
arg
[
0
]);
if
(
igroup
==
-
1
)
error
->
all
(
"Cannot find set command group ID"
);
groupbit
=
group
->
bitmask
[
igroup
];
}
// consistency checks
if
((
style
==
BOND
&&
atom
->
avec
->
bonds_allow
==
0
)
||
(
style
==
ANGLE
&&
atom
->
avec
->
angles_allow
==
0
)
||
(
style
==
DIHEDRAL
&&
atom
->
avec
->
dihedrals_allow
==
0
)
||
(
style
==
IMPROPER
&&
atom
->
avec
->
impropers_allow
==
0
)
||
(
style
==
CHARGE
&&
atom
->
q
==
NULL
)
||
(
style
==
DIPOLE
&&
atom
->
dipole
==
NULL
))
error
->
all
(
"Cannot set this attribute for this atom style"
);
if
(
style
==
ONEATOM
&&
strcmp
(
arg
[
1
],
"q"
)
==
0
&&
atom
->
q
==
NULL
)
error
->
all
(
"Cannot set this attribute for this atom style"
);
if
(
style
==
ONEATOM
&&
strcmp
(
arg
[
1
],
"mol"
)
==
0
&&
atom
->
molecular
==
0
)
error
->
all
(
"Cannot set this attribute for this atom style"
);
// border swap to insure type and mask is current for off-proc atoms
// only needed for BOND, ANGLE, etc types
// enforce PBC before in case atoms are outside box
// init entire system since comm->exchange is done
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
if
(
style
==
BOND
||
style
==
ANGLE
||
style
==
DIHEDRAL
||
style
==
IMPROPER
)
{
if
(
comm
->
me
==
0
&&
screen
)
fprintf
(
screen
,
"System init for set ...
\n
"
);
lmp
->
init
();
if
(
domain
->
triclinic
)
domain
->
x2lamda
(
atom
->
nlocal
);
domain
->
pbc
();
domain
->
reset_box
();
comm
->
setup
();
comm
->
exchange
();
comm
->
borders
();
if
(
domain
->
triclinic
)
domain
->
lamda2x
(
atom
->
nlocal
+
atom
->
nghost
);
}
if
(
comm
->
me
==
0
&&
screen
)
fprintf
(
screen
,
"Setting atom values ...
\n
"
);
// set new values
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
m
,
atom1
,
atom2
,
atom3
,
atom4
;
int
count
=
0
;
// for style ATOM, atom must be in group
if
(
style
==
ATOM
)
{
int
ivalue
=
atoi
(
arg
[
2
]);
if
(
ivalue
<
1
||
ivalue
>
atom
->
ntypes
)
error
->
all
(
"Invalid type in set command"
);
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
atom
->
type
[
i
]
=
ivalue
;
count
++
;
}
}
// for style BOND, each of 2 atoms must be in group
if
(
style
==
BOND
)
{
int
ivalue
=
atoi
(
arg
[
2
]);
if
(
ivalue
<
1
||
ivalue
>
atom
->
nbondtypes
)
error
->
all
(
"Invalid type in set command"
);
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
for
(
m
=
0
;
m
<
atom
->
num_bond
[
i
];
m
++
)
{
atom1
=
atom
->
map
(
atom
->
bond_atom
[
i
][
m
]);
if
(
atom1
==
-
1
)
error
->
one
(
"Bond atom missing in set command"
);
if
(
mask
[
i
]
&
groupbit
&&
mask
[
atom1
]
&
groupbit
)
{
atom
->
bond_type
[
i
][
m
]
=
ivalue
;
count
++
;
}
}
}
// for style ANGLE, each of 3 atoms must be in group
if
(
style
==
ANGLE
)
{
int
ivalue
=
atoi
(
arg
[
2
]);
if
(
ivalue
<
1
||
ivalue
>
atom
->
nangletypes
)
error
->
all
(
"Invalid type in set command"
);
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
for
(
m
=
0
;
m
<
atom
->
num_angle
[
i
];
m
++
)
{
atom1
=
atom
->
map
(
atom
->
angle_atom1
[
i
][
m
]);
atom2
=
atom
->
map
(
atom
->
angle_atom2
[
i
][
m
]);
atom3
=
atom
->
map
(
atom
->
angle_atom3
[
i
][
m
]);
if
(
atom1
==
-
1
||
atom2
==
-
1
||
atom3
==
-
1
)
error
->
one
(
"Angle atom missing in set command"
);
if
(
mask
[
atom1
]
&
groupbit
&&
mask
[
atom2
]
&
groupbit
&&
mask
[
atom3
]
&
groupbit
)
{
atom
->
angle_type
[
i
][
m
]
=
ivalue
;
count
++
;
}
}
}
// for style DIHEDRAL, each of 4 atoms must be in group
if
(
style
==
DIHEDRAL
)
{
int
ivalue
=
atoi
(
arg
[
2
]);
if
(
ivalue
<
1
||
ivalue
>
atom
->
ndihedraltypes
)
error
->
all
(
"Invalid type in set command"
);
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
for
(
m
=
0
;
m
<
atom
->
num_dihedral
[
i
];
m
++
)
{
atom1
=
atom
->
map
(
atom
->
dihedral_atom1
[
i
][
m
]);
atom2
=
atom
->
map
(
atom
->
dihedral_atom2
[
i
][
m
]);
atom3
=
atom
->
map
(
atom
->
dihedral_atom3
[
i
][
m
]);
atom4
=
atom
->
map
(
atom
->
dihedral_atom4
[
i
][
m
]);
if
(
atom1
==
-
1
||
atom2
==
-
1
||
atom3
==
-
1
||
atom4
==
-
1
)
error
->
one
(
"Dihedral atom missing in set command"
);
if
(
mask
[
atom1
]
&
groupbit
&&
mask
[
atom2
]
&
groupbit
&&
mask
[
atom3
]
&
groupbit
&&
mask
[
atom4
]
&
groupbit
)
{
atom
->
dihedral_type
[
i
][
m
]
=
ivalue
;
count
++
;
}
}
}
// for style IMPROPER, each of 4 atoms must be in group
if
(
style
==
IMPROPER
)
{
int
ivalue
=
atoi
(
arg
[
2
]);
if
(
ivalue
<
1
||
ivalue
>
atom
->
nimpropertypes
)
error
->
all
(
"Invalid type in set command"
);
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
for
(
m
=
0
;
m
<
atom
->
num_improper
[
i
];
m
++
)
{
atom1
=
atom
->
map
(
atom
->
improper_atom1
[
i
][
m
]);
atom2
=
atom
->
map
(
atom
->
improper_atom2
[
i
][
m
]);
atom3
=
atom
->
map
(
atom
->
improper_atom3
[
i
][
m
]);
atom4
=
atom
->
map
(
atom
->
improper_atom4
[
i
][
m
]);
if
(
atom1
==
-
1
||
atom2
==
-
1
||
atom3
==
-
1
||
atom4
==
-
1
)
error
->
one
(
"Improper atom missing in set command"
);
if
(
mask
[
atom1
]
&
groupbit
&&
mask
[
atom2
]
&
groupbit
&&
mask
[
atom3
]
&
groupbit
&&
mask
[
atom4
]
&
groupbit
)
{
atom
->
improper_type
[
i
][
m
]
=
ivalue
;
count
++
;
}
}
}
// for style CHARGE, set charge of all atoms in group
if
(
style
==
CHARGE
)
{
double
value
=
atof
(
arg
[
2
]);
double
*
q
=
atom
->
q
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
q
[
i
]
=
value
;
count
++
;
}
}
// for style DIPOLE, create unique random number stream for each proc
// set dipole moment of each atom in group to random orientation
// dipole length is determined by dipole type array
if
(
style
==
DIPOLE
)
{
int
ivalue
=
atoi
(
arg
[
2
]);
if
(
ivalue
<=
0
)
error
->
all
(
"Invalid random number seed in set command"
);
double
msq
,
scale
;
RanPark
*
random
=
new
RanPark
(
lmp
,
ivalue
+
comm
->
me
);
for
(
int
i
=
0
;
i
<
WARMUP
;
i
++
)
random
->
uniform
();
int
*
type
=
atom
->
type
;
double
*
dipole
=
atom
->
dipole
;
double
**
mu
=
atom
->
mu
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
mu
[
i
][
0
]
=
random
->
uniform
()
-
0.5
;
mu
[
i
][
1
]
=
random
->
uniform
()
-
0.5
;
mu
[
i
][
2
]
=
random
->
uniform
()
-
0.5
;
msq
=
mu
[
i
][
0
]
*
mu
[
i
][
0
]
+
mu
[
i
][
1
]
*
mu
[
i
][
1
]
+
mu
[
i
][
2
]
*
mu
[
i
][
2
];
scale
=
dipole
[
type
[
i
]]
/
sqrt
(
msq
);
mu
[
i
][
0
]
*=
scale
;
mu
[
i
][
1
]
*=
scale
;
mu
[
i
][
2
]
*=
scale
;
count
++
;
}
delete
random
;
}
// for style ONEATOM, set attribute of single atom ID
if
(
style
==
ONEATOM
)
{
int
*
tag
=
atom
->
tag
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
atomid
==
tag
[
i
])
{
if
(
strcmp
(
arg
[
1
],
"type"
)
==
0
)
{
atom
->
type
[
i
]
=
atoi
(
arg
[
2
]);
if
(
atom
->
type
[
i
]
<
1
||
atom
->
type
[
i
]
>
atom
->
ntypes
)
error
->
one
(
"Invalid type in set command"
);
}
else
if
(
strcmp
(
arg
[
1
],
"mol"
)
==
0
)
atom
->
molecule
[
i
]
=
atoi
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"x"
)
==
0
)
atom
->
x
[
i
][
0
]
=
atof
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"y"
)
==
0
)
atom
->
x
[
i
][
1
]
=
atof
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"z"
)
==
0
)
atom
->
x
[
i
][
2
]
=
atof
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"vx"
)
==
0
)
atom
->
v
[
i
][
0
]
=
atof
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"vy"
)
==
0
)
atom
->
v
[
i
][
1
]
=
atof
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"vz"
)
==
0
)
atom
->
v
[
i
][
2
]
=
atof
(
arg
[
2
]);
else
if
(
strcmp
(
arg
[
1
],
"q"
)
==
0
)
atom
->
q
[
i
]
=
atof
(
arg
[
2
]);
else
error
->
one
(
"Illegal set command"
);
count
++
;
}
}
// statistics
int
allcount
;
MPI_Allreduce
(
&
count
,
&
allcount
,
1
,
MPI_INT
,
MPI_SUM
,
world
);
if
(
comm
->
me
==
0
)
{
if
(
screen
)
fprintf
(
screen
,
" %d settings made
\n
"
,
allcount
);
if
(
logfile
)
fprintf
(
logfile
,
" %d settings made
\n
"
,
allcount
);
}
}
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