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pair_sph_idealgas.cpp
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rLAMMPS lammps
pair_sph_idealgas.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 <math.h>
#include <stdlib.h>
#include "pair_sph_idealgas.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "domain.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairSPHIdealGas
::
PairSPHIdealGas
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
restartinfo
=
0
;
}
/* ---------------------------------------------------------------------- */
PairSPHIdealGas
::~
PairSPHIdealGas
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
cut
);
memory
->
destroy
(
viscosity
);
}
}
/* ---------------------------------------------------------------------- */
void
PairSPHIdealGas
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
fpair
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
double
vxtmp
,
vytmp
,
vztmp
,
imass
,
jmass
,
fi
,
fj
,
fvisc
,
h
,
ih
,
ihsq
;
double
rsq
,
wfd
,
delVdotDelR
,
mu
,
deltaE
,
ci
,
cj
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
v
=
atom
->
vest
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
double
*
rho
=
atom
->
rho
;
double
*
mass
=
atom
->
mass
;
double
*
de
=
atom
->
de
;
double
*
e
=
atom
->
e
;
double
*
drho
=
atom
->
drho
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
int
newton_pair
=
force
->
newton_pair
;
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
// loop over neighbors of my atoms
for
(
ii
=
0
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
vxtmp
=
v
[
i
][
0
];
vytmp
=
v
[
i
][
1
];
vztmp
=
v
[
i
][
2
];
itype
=
type
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
imass
=
mass
[
itype
];
fi
=
0.4
*
e
[
i
]
/
imass
/
rho
[
i
];
// ideal gas EOS; this expression is fi = pressure / rho^2
ci
=
sqrt
(
0.4
*
e
[
i
]
/
imass
);
// speed of sound with heat capacity ratio gamma=1.4
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
[
j
][
0
];
dely
=
ytmp
-
x
[
j
][
1
];
delz
=
ztmp
-
x
[
j
][
2
];
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
jtype
=
type
[
j
];
jmass
=
mass
[
jtype
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
h
=
cut
[
itype
][
jtype
];
ih
=
1.
/
h
;
ihsq
=
ih
*
ih
;
wfd
=
h
-
sqrt
(
rsq
);
if
(
domain
->
dimension
==
3
)
{
// Lucy Kernel, 3d
// Note that wfd, the derivative of the weight function with respect to r,
// is lacking a factor of r.
// The missing factor of r is recovered by
// (1) using delV . delX instead of delV . (delX/r) and
// (2) using f[i][0] += delx * fpair instead of f[i][0] += (delx/r) * fpair
wfd
=
-
25.066903536973515383e0
*
wfd
*
wfd
*
ihsq
*
ihsq
*
ihsq
*
ih
;
}
else
{
// Lucy Kernel, 2d
wfd
=
-
19.098593171027440292e0
*
wfd
*
wfd
*
ihsq
*
ihsq
*
ihsq
;
}
fj
=
0.4
*
e
[
j
]
/
jmass
/
rho
[
j
];
// dot product of velocity delta and distance vector
delVdotDelR
=
delx
*
(
vxtmp
-
v
[
j
][
0
])
+
dely
*
(
vytmp
-
v
[
j
][
1
])
+
delz
*
(
vztmp
-
v
[
j
][
2
]);
// artificial viscosity (Monaghan 1992)
if
(
delVdotDelR
<
0.
)
{
cj
=
sqrt
(
0.4
*
e
[
j
]
/
jmass
);
mu
=
h
*
delVdotDelR
/
(
rsq
+
0.01
*
h
*
h
);
fvisc
=
-
viscosity
[
itype
][
jtype
]
*
(
ci
+
cj
)
*
mu
/
(
rho
[
i
]
+
rho
[
j
]);
}
else
{
fvisc
=
0.
;
}
// total pair force & thermal energy increment
fpair
=
-
imass
*
jmass
*
(
fi
+
fj
+
fvisc
)
*
wfd
;
deltaE
=
-
0.5
*
fpair
*
delVdotDelR
;
f
[
i
][
0
]
+=
delx
*
fpair
;
f
[
i
][
1
]
+=
dely
*
fpair
;
f
[
i
][
2
]
+=
delz
*
fpair
;
// and change in density
drho
[
i
]
+=
jmass
*
delVdotDelR
*
wfd
;
// change in thermal energy
de
[
i
]
+=
deltaE
;
if
(
newton_pair
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
delx
*
fpair
;
f
[
j
][
1
]
-=
dely
*
fpair
;
f
[
j
][
2
]
-=
delz
*
fpair
;
de
[
j
]
+=
deltaE
;
drho
[
j
]
+=
imass
*
delVdotDelR
*
wfd
;
}
if
(
evflag
)
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
0.0
,
0.0
,
fpair
,
delx
,
dely
,
delz
);
if
(
evflag
)
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
0.0
,
0.0
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairSPHIdealGas
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
ntypes
;
memory
->
create
(
setflag
,
n
+
1
,
n
+
1
,
"pair:setflag"
);
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
for
(
int
j
=
i
;
j
<=
n
;
j
++
)
setflag
[
i
][
j
]
=
0
;
memory
->
create
(
cutsq
,
n
+
1
,
n
+
1
,
"pair:cutsq"
);
memory
->
create
(
cut
,
n
+
1
,
n
+
1
,
"pair:cut"
);
memory
->
create
(
viscosity
,
n
+
1
,
n
+
1
,
"pair:viscosity"
);
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void
PairSPHIdealGas
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
0
)
error
->
all
(
FLERR
,
"Illegal number of setting arguments for pair_style sph/idealgas"
);
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairSPHIdealGas
::
coeff
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
4
)
error
->
all
(
FLERR
,
"Incorrect number of args for pair_style sph/idealgas coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
,
jlo
,
jhi
;
force
->
bounds
(
arg
[
0
],
atom
->
ntypes
,
ilo
,
ihi
);
force
->
bounds
(
arg
[
1
],
atom
->
ntypes
,
jlo
,
jhi
);
double
viscosity_one
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
double
cut_one
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
for
(
int
j
=
MAX
(
jlo
,
i
);
j
<=
jhi
;
j
++
)
{
viscosity
[
i
][
j
]
=
viscosity_one
;
//printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
cut
[
i
][
j
]
=
cut_one
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair sph/idealgas coefficients"
);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairSPHIdealGas
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
{
error
->
all
(
FLERR
,
"All pair sph/idealgas coeffs are not set"
);
}
cut
[
j
][
i
]
=
cut
[
i
][
j
];
return
cut
[
i
][
j
];
}
/* ---------------------------------------------------------------------- */
double
PairSPHIdealGas
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
fforce
=
0.0
;
return
0.0
;
}
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