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fix_manifoldforce.cpp
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Created
Fri, Aug 30, 17:05
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5 KB
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text/x-c
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Sun, Sep 1, 17:05 (1 d, 23 h)
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20330691
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rLAMMPS lammps
fix_manifoldforce.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 "string.h"
#include "stdlib.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "force.h"
#include "manifold.h"
#include "fix_manifoldforce.h"
// For stuff
#include "manifold_factory.h"
// For constructing manifold
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
using
namespace
user_manifold
;
// Helper functions for parameters/equal style variables in input script
inline
bool
was_var
(
const
char
*
arg
)
{
return
strstr
(
arg
,
"v_"
)
==
arg
;
}
inline
bool
str_eq
(
const
char
*
str1
,
const
char
*
str2
)
{
return
strcmp
(
str1
,
str2
)
==
0
;
}
/* ---------------------------------------------------------------------- */
FixManifoldForce
::
FixManifoldForce
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
int
me
=
-
1
;
MPI_Comm_rank
(
world
,
&
me
);
// Check the min-style:
int
good_minner
=
str_eq
(
update
->
minimize_style
,
"hftn"
)
|
str_eq
(
update
->
minimize_style
,
"quickmin"
);
if
(
!
good_minner
){
error
->
warning
(
FLERR
,
"Minimizing with fix manifoldforce without hftn or quickmin is fishy"
);
}
// Command is given as
// fix <name> <group> manifoldforce manifold_name manifold_args
if
(
narg
<
5
){
error
->
all
(
FLERR
,
"Illegal fix manifoldforce! No manifold given"
);
}
const
char
*
m_name
=
arg
[
3
];
ptr_m
=
create_manifold
(
m_name
,
lmp
,
narg
,
arg
);
// Construct manifold from factory:
if
(
!
ptr_m
){
char
msg
[
2048
];
snprintf
(
msg
,
2048
,
"Manifold pointer for manifold '%s' was NULL for some reason"
,
arg
[
3
]);
error
->
all
(
FLERR
,
msg
);
}
// After constructing the manifold, you can safely make
// room for the parameters
nvars
=
ptr_m
->
nparams
();
if
(
narg
<
nvars
+
4
){
char
msg
[
2048
];
sprintf
(
msg
,
"Manifold %s needs at least %d argument(s)!"
,
m_name
,
nvars
);
error
->
all
(
FLERR
,
msg
);
}
*
(
ptr_m
->
get_params
())
=
new
double
[
nvars
];
if
(
ptr_m
->
get_params
()
==
NULL
){
error
->
all
(
FLERR
,
"Parameter pointer was NULL!"
);
}
// This part here stores the names/text of each argument,
// determines which params are equal-style variables,
// and sets the values of those arguments that were _not_
// equal style vars (so that they are not overwritten each time step).
double
*
params
=
*
(
ptr_m
->
get_params
());
for
(
int
i
=
0
;
i
<
nvars
;
++
i
){
if
(
was_var
(
arg
[
i
+
4
]
)
)
error
->
all
(
FLERR
,
"Equal-style variables not allowed with fix manifoldforce"
);
// Use force->numeric to trigger an error if arg is not a number.
params
[
i
]
=
force
->
numeric
(
FLERR
,
arg
[
i
+
4
]);
}
// Perform any further initialisation for the manifold that depends on params:
ptr_m
->
post_param_init
();
}
/* ---------------------------------------------------------------------- */
int
FixManifoldForce
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE
;
mask
|=
POST_FORCE_RESPA
;
mask
|=
MIN_POST_FORCE
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixManifoldForce
::
setup
(
int
vflag
)
{
if
(
strstr
(
update
->
integrate_style
,
"verlet"
))
post_force
(
vflag
);
else
{
int
nlevels_respa
=
((
Respa
*
)
update
->
integrate
)
->
nlevels
;
for
(
int
ilevel
=
0
;
ilevel
<
nlevels_respa
;
ilevel
++
)
{
((
Respa
*
)
update
->
integrate
)
->
copy_flevel_f
(
ilevel
);
post_force_respa
(
vflag
,
ilevel
,
0
);
((
Respa
*
)
update
->
integrate
)
->
copy_f_flevel
(
ilevel
);
}
}
}
/* ---------------------------------------------------------------------- */
void
FixManifoldForce
::
min_setup
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixManifoldForce
::
post_force
(
int
vflag
)
{
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
n
[
3
];
double
invn2
;
double
dot
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
){
if
(
mask
[
i
]
&
groupbit
)
{
// Determine normal of particle:
ptr_m
->
n
(
x
[
i
],
n
);
invn2
=
1.0
/
(
n
[
0
]
*
n
[
0
]
+
n
[
1
]
*
n
[
1
]
+
n
[
2
]
*
n
[
2
]
);
dot
=
f
[
i
][
0
]
*
n
[
0
]
+
f
[
i
][
1
]
*
n
[
1
]
+
f
[
i
][
2
]
*
n
[
2
];
f
[
i
][
0
]
-=
dot
*
n
[
0
]
*
invn2
;
f
[
i
][
1
]
-=
dot
*
n
[
1
]
*
invn2
;
f
[
i
][
2
]
-=
dot
*
n
[
2
]
*
invn2
;
}
}
}
/* ---------------------------------------------------------------------- */
void
FixManifoldForce
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixManifoldForce
::
min_post_force
(
int
vflag
)
{
post_force
(
vflag
);
}
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