Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F88155528
fix_smd_integrate_tlsph.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Oct 17, 02:58
Size
6 KB
Mime Type
text/x-c
Expires
Sat, Oct 19, 02:58 (2 d)
Engine
blob
Format
Raw Data
Handle
21716688
Attached To
rLAMMPS lammps
fix_smd_integrate_tlsph.cpp
View Options
/* ----------------------------------------------------------------------
*
* *** Smooth Mach Dynamics ***
*
* This file is part of the USER-SMD package for LAMMPS.
* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
*
* ----------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "fix_smd_integrate_tlsph.h"
#include "atom.h"
#include "force.h"
#include "update.h"
#include "error.h"
#include "pair.h"
#include "neigh_list.h"
#include <Eigen/Eigen>
#include "domain.h"
#include "neighbor.h"
#include "comm.h"
#include "modify.h"
#include <stdio.h>
#include <iostream>
using
namespace
Eigen
;
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
using
namespace
std
;
/* ---------------------------------------------------------------------- */
FixSMDIntegrateTlsph
::
FixSMDIntegrateTlsph
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
narg
<
3
)
{
printf
(
"narg=%d
\n
"
,
narg
);
error
->
all
(
FLERR
,
"Illegal fix smd/integrate_tlsph command"
);
}
xsphFlag
=
false
;
vlimit
=
-
1.0
;
int
iarg
=
3
;
if
(
comm
->
me
==
0
)
{
printf
(
"
\n
>>========>>========>>========>>========>>========>>========>>========>>========
\n
"
);
printf
(
"fix smd/integrate_tlsph is active for group: %s
\n
"
,
arg
[
1
]);
}
while
(
true
)
{
if
(
iarg
>=
narg
)
{
break
;
}
if
(
strcmp
(
arg
[
iarg
],
"xsph"
)
==
0
)
{
xsphFlag
=
true
;
if
(
comm
->
me
==
0
)
{
error
->
one
(
FLERR
,
"XSPH is currently not available"
);
printf
(
"... will use XSPH time integration
\n
"
);
}
}
else
if
(
strcmp
(
arg
[
iarg
],
"limit_velocity"
)
==
0
)
{
iarg
++
;
if
(
iarg
==
narg
)
{
error
->
all
(
FLERR
,
"expected number following limit_velocity"
);
}
vlimit
=
force
->
numeric
(
FLERR
,
arg
[
iarg
]);
if
(
comm
->
me
==
0
)
{
printf
(
"... will limit velocities to <= %g
\n
"
,
vlimit
);
}
}
else
{
char
msg
[
128
];
sprintf
(
msg
,
"Illegal keyword for smd/integrate_tlsph: %s
\n
"
,
arg
[
iarg
]);
error
->
all
(
FLERR
,
msg
);
}
iarg
++
;
}
if
(
comm
->
me
==
0
)
{
printf
(
">>========>>========>>========>>========>>========>>========>>========>>========
\n
"
);
}
time_integrate
=
1
;
// set comm sizes needed by this fix
atom
->
add_callback
(
0
);
}
/* ---------------------------------------------------------------------- */
int
FixSMDIntegrateTlsph
::
setmask
()
{
int
mask
=
0
;
mask
|=
INITIAL_INTEGRATE
;
mask
|=
FINAL_INTEGRATE
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixSMDIntegrateTlsph
::
init
()
{
dtv
=
update
->
dt
;
dtf
=
0.5
*
update
->
dt
*
force
->
ftm2v
;
vlimitsq
=
vlimit
*
vlimit
;
}
/* ----------------------------------------------------------------------
------------------------------------------------------------------------- */
void
FixSMDIntegrateTlsph
::
initial_integrate
(
int
vflag
)
{
double
dtfm
,
vsq
,
scale
;
// update v and x of atoms in group
double
**
x
=
atom
->
x
;
double
**
v
=
atom
->
v
;
double
**
vest
=
atom
->
vest
;
double
**
f
=
atom
->
f
;
double
*
rmass
=
atom
->
rmass
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
itmp
;
double
vxsph_x
,
vxsph_y
,
vxsph_z
;
if
(
igroup
==
atom
->
firstgroup
)
nlocal
=
atom
->
nfirst
;
Vector3d
*
smoothVelDifference
=
(
Vector3d
*
)
force
->
pair
->
extract
(
"smd/tlsph/smoothVel_ptr"
,
itmp
);
if
(
xsphFlag
)
{
if
(
smoothVelDifference
==
NULL
)
{
error
->
one
(
FLERR
,
"fix smd/integrate_tlsph failed to access smoothVel array. Check if a pair style exist which calculates this quantity."
);
}
}
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
dtfm
=
dtf
/
rmass
[
i
];
// 1st part of Velocity_Verlet: push velocties 1/2 time increment ahead
v
[
i
][
0
]
+=
dtfm
*
f
[
i
][
0
];
v
[
i
][
1
]
+=
dtfm
*
f
[
i
][
1
];
v
[
i
][
2
]
+=
dtfm
*
f
[
i
][
2
];
if
(
vlimit
>
0.0
)
{
vsq
=
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
];
if
(
vsq
>
vlimitsq
)
{
scale
=
sqrt
(
vlimitsq
/
vsq
);
v
[
i
][
0
]
*=
scale
;
v
[
i
][
1
]
*=
scale
;
v
[
i
][
2
]
*=
scale
;
}
}
if
(
xsphFlag
)
{
// construct XSPH velocity
vxsph_x
=
v
[
i
][
0
]
+
0.5
*
smoothVelDifference
[
i
](
0
);
vxsph_y
=
v
[
i
][
1
]
+
0.5
*
smoothVelDifference
[
i
](
1
);
vxsph_z
=
v
[
i
][
2
]
+
0.5
*
smoothVelDifference
[
i
](
2
);
vest
[
i
][
0
]
=
vxsph_x
+
dtfm
*
f
[
i
][
0
];
vest
[
i
][
1
]
=
vxsph_y
+
dtfm
*
f
[
i
][
1
];
vest
[
i
][
2
]
=
vxsph_z
+
dtfm
*
f
[
i
][
2
];
x
[
i
][
0
]
+=
dtv
*
vxsph_x
;
x
[
i
][
1
]
+=
dtv
*
vxsph_y
;
x
[
i
][
2
]
+=
dtv
*
vxsph_z
;
}
else
{
// extrapolate velocity from half- to full-step
vest
[
i
][
0
]
=
v
[
i
][
0
]
+
dtfm
*
f
[
i
][
0
];
vest
[
i
][
1
]
=
v
[
i
][
1
]
+
dtfm
*
f
[
i
][
1
];
vest
[
i
][
2
]
=
v
[
i
][
2
]
+
dtfm
*
f
[
i
][
2
];
x
[
i
][
0
]
+=
dtv
*
v
[
i
][
0
];
// 2nd part of Velocity-Verlet: push positions one full time increment ahead
x
[
i
][
1
]
+=
dtv
*
v
[
i
][
1
];
x
[
i
][
2
]
+=
dtv
*
v
[
i
][
2
];
}
}
}
}
/* ---------------------------------------------------------------------- */
void
FixSMDIntegrateTlsph
::
final_integrate
()
{
double
dtfm
,
vsq
,
scale
;
// update v of atoms in group
double
**
v
=
atom
->
v
;
double
**
f
=
atom
->
f
;
double
*
e
=
atom
->
e
;
double
*
de
=
atom
->
de
;
double
*
rmass
=
atom
->
rmass
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
if
(
igroup
==
atom
->
firstgroup
)
nlocal
=
atom
->
nfirst
;
int
i
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
dtfm
=
dtf
/
rmass
[
i
];
v
[
i
][
0
]
+=
dtfm
*
f
[
i
][
0
];
// 3rd part of Velocity-Verlet: push velocities another half time increment ahead
v
[
i
][
1
]
+=
dtfm
*
f
[
i
][
1
];
// both positions and velocities are now defined at full time-steps.
v
[
i
][
2
]
+=
dtfm
*
f
[
i
][
2
];
// limit velocity
if
(
vlimit
>
0.0
)
{
vsq
=
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
];
if
(
vsq
>
vlimitsq
)
{
scale
=
sqrt
(
vlimitsq
/
vsq
);
v
[
i
][
0
]
*=
scale
;
v
[
i
][
1
]
*=
scale
;
v
[
i
][
2
]
*=
scale
;
}
}
e
[
i
]
+=
dtv
*
de
[
i
];
}
}
}
/* ---------------------------------------------------------------------- */
void
FixSMDIntegrateTlsph
::
reset_dt
()
{
dtv
=
update
->
dt
;
dtf
=
0.5
*
update
->
dt
*
force
->
ftm2v
;
vlimitsq
=
vlimit
*
vlimit
;
}
/* ---------------------------------------------------------------------- */
Event Timeline
Log In to Comment