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fix_addtorque.cpp
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rLAMMPS lammps
fix_addtorque.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Laurent Joly (U Lyon, France), ljoly.ulyon@gmail.com
------------------------------------------------------------------------- */
#include <string.h>
#include <stdlib.h>
#include "fix_addtorque.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "respa.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "group.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
enum
{
NONE
,
CONSTANT
,
EQUAL
,
ATOM
};
/* ---------------------------------------------------------------------- */
FixAddTorque
::
FixAddTorque
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
6
)
error
->
all
(
FLERR
,
"Illegal fix addtorque command"
);
scalar_flag
=
1
;
vector_flag
=
1
;
size_vector
=
3
;
global_freq
=
1
;
extscalar
=
1
;
extvector
=
1
;
xstr
=
ystr
=
zstr
=
NULL
;
if
(
strstr
(
arg
[
3
],
"v_"
)
==
arg
[
3
])
{
int
n
=
strlen
(
&
arg
[
3
][
2
])
+
1
;
xstr
=
new
char
[
n
];
strcpy
(
xstr
,
&
arg
[
3
][
2
]);
}
else
{
xvalue
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
xstyle
=
CONSTANT
;
}
if
(
strstr
(
arg
[
4
],
"v_"
)
==
arg
[
4
])
{
int
n
=
strlen
(
&
arg
[
4
][
2
])
+
1
;
ystr
=
new
char
[
n
];
strcpy
(
ystr
,
&
arg
[
4
][
2
]);
}
else
{
yvalue
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
ystyle
=
CONSTANT
;
}
if
(
strstr
(
arg
[
5
],
"v_"
)
==
arg
[
5
])
{
int
n
=
strlen
(
&
arg
[
5
][
2
])
+
1
;
zstr
=
new
char
[
n
];
strcpy
(
zstr
,
&
arg
[
5
][
2
]);
}
else
{
zvalue
=
force
->
numeric
(
FLERR
,
arg
[
5
]);
zstyle
=
CONSTANT
;
}
force_flag
=
0
;
foriginal
[
0
]
=
foriginal
[
1
]
=
foriginal
[
2
]
=
foriginal
[
3
]
=
0.0
;
}
/* ---------------------------------------------------------------------- */
FixAddTorque
::~
FixAddTorque
()
{
delete
[]
xstr
;
delete
[]
ystr
;
delete
[]
zstr
;
}
/* ---------------------------------------------------------------------- */
int
FixAddTorque
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE
;
mask
|=
THERMO_ENERGY
;
mask
|=
POST_FORCE_RESPA
;
mask
|=
MIN_POST_FORCE
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixAddTorque
::
init
()
{
// check variables
if
(
xstr
)
{
xvar
=
input
->
variable
->
find
(
xstr
);
if
(
xvar
<
0
)
error
->
all
(
FLERR
,
"Variable name for fix addtorque does not exist"
);
if
(
input
->
variable
->
equalstyle
(
xvar
))
xstyle
=
EQUAL
;
else
error
->
all
(
FLERR
,
"Variable for fix addtorque is invalid style"
);
}
if
(
ystr
)
{
yvar
=
input
->
variable
->
find
(
ystr
);
if
(
yvar
<
0
)
error
->
all
(
FLERR
,
"Variable name for fix addtorque does not exist"
);
if
(
input
->
variable
->
equalstyle
(
yvar
))
ystyle
=
EQUAL
;
else
error
->
all
(
FLERR
,
"Variable for fix addtorque is invalid style"
);
}
if
(
zstr
)
{
zvar
=
input
->
variable
->
find
(
zstr
);
if
(
zvar
<
0
)
error
->
all
(
FLERR
,
"Variable name for fix addtorque does not exist"
);
if
(
input
->
variable
->
equalstyle
(
zvar
))
zstyle
=
EQUAL
;
else
error
->
all
(
FLERR
,
"Variable for fix addtorque is invalid style"
);
}
if
(
xstyle
==
EQUAL
||
ystyle
==
EQUAL
||
zstyle
==
EQUAL
)
varflag
=
EQUAL
;
else
varflag
=
CONSTANT
;
if
(
strcmp
(
update
->
integrate_style
,
"respa"
)
==
0
)
nlevels_respa
=
((
Respa
*
)
update
->
integrate
)
->
nlevels
;
}
/* ---------------------------------------------------------------------- */
void
FixAddTorque
::
setup
(
int
vflag
)
{
if
(
strcmp
(
update
->
integrate_style
,
"verlet"
)
==
0
)
post_force
(
vflag
);
else
{
((
Respa
*
)
update
->
integrate
)
->
copy_flevel_f
(
nlevels_respa
-
1
);
post_force_respa
(
vflag
,
nlevels_respa
-
1
,
0
);
((
Respa
*
)
update
->
integrate
)
->
copy_f_flevel
(
nlevels_respa
-
1
);
}
}
/* ---------------------------------------------------------------------- */
void
FixAddTorque
::
min_setup
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixAddTorque
::
post_force
(
int
vflag
)
{
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
*
type
=
atom
->
type
;
imageint
*
image
=
atom
->
image
;
double
*
mass
=
atom
->
mass
;
double
*
rmass
=
atom
->
rmass
;
int
nlocal
=
atom
->
nlocal
;
double
mvv2e
=
force
->
mvv2e
;
double
dx
,
dy
,
dz
,
vx
,
vy
,
vz
,
fx
,
fy
,
fz
,
massone
,
omegadotr
;
double
tcm
[
3
],
xcm
[
3
],
angmom
[
3
],
omega
[
3
],
itorque
[
3
],
domegadt
[
3
],
tlocal
[
3
];
double
inertia
[
3
][
3
];
double
unwrap
[
3
];
// foriginal[0] = "potential energy" for added force
// foriginal[123] = torque on atoms before extra force added
foriginal
[
0
]
=
foriginal
[
1
]
=
foriginal
[
2
]
=
foriginal
[
3
]
=
0.0
;
force_flag
=
0
;
if
(
varflag
==
EQUAL
)
{
// variable torque, wrap with clear/add
modify
->
clearstep_compute
();
if
(
xstyle
==
EQUAL
)
xvalue
=
input
->
variable
->
compute_equal
(
xvar
);
if
(
ystyle
==
EQUAL
)
yvalue
=
input
->
variable
->
compute_equal
(
yvar
);
if
(
zstyle
==
EQUAL
)
zvalue
=
input
->
variable
->
compute_equal
(
zvar
);
modify
->
addstep_compute
(
update
->
ntimestep
+
1
);
}
atom
->
check_mass
();
double
masstotal
=
group
->
mass
(
igroup
);
group
->
xcm
(
igroup
,
masstotal
,
xcm
);
group
->
inertia
(
igroup
,
xcm
,
inertia
);
group
->
angmom
(
igroup
,
xcm
,
angmom
);
group
->
omega
(
angmom
,
inertia
,
omega
);
tlocal
[
0
]
=
tlocal
[
1
]
=
tlocal
[
2
]
=
0.0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
domain
->
unmap
(
x
[
i
],
image
[
i
],
unwrap
);
dx
=
unwrap
[
0
]
-
xcm
[
0
];
dy
=
unwrap
[
1
]
-
xcm
[
1
];
dz
=
unwrap
[
2
]
-
xcm
[
2
];
if
(
rmass
)
massone
=
rmass
[
i
];
else
massone
=
mass
[
type
[
i
]];
omegadotr
=
omega
[
0
]
*
dx
+
omega
[
1
]
*
dy
+
omega
[
2
]
*
dz
;
tlocal
[
0
]
+=
massone
*
omegadotr
*
(
dy
*
omega
[
2
]
-
dz
*
omega
[
1
]);
tlocal
[
1
]
+=
massone
*
omegadotr
*
(
dz
*
omega
[
0
]
-
dx
*
omega
[
2
]);
tlocal
[
2
]
+=
massone
*
omegadotr
*
(
dx
*
omega
[
1
]
-
dy
*
omega
[
0
]);
}
MPI_Allreduce
(
tlocal
,
itorque
,
3
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
tcm
[
0
]
=
xvalue
-
mvv2e
*
itorque
[
0
];
tcm
[
1
]
=
yvalue
-
mvv2e
*
itorque
[
1
];
tcm
[
2
]
=
zvalue
-
mvv2e
*
itorque
[
2
];
group
->
omega
(
tcm
,
inertia
,
domegadt
);
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
domain
->
unmap
(
x
[
i
],
image
[
i
],
unwrap
);
dx
=
unwrap
[
0
]
-
xcm
[
0
];
dy
=
unwrap
[
1
]
-
xcm
[
1
];
dz
=
unwrap
[
2
]
-
xcm
[
2
];
vx
=
mvv2e
*
(
dz
*
omega
[
1
]
-
dy
*
omega
[
2
]);
vy
=
mvv2e
*
(
dx
*
omega
[
2
]
-
dz
*
omega
[
0
]);
vz
=
mvv2e
*
(
dy
*
omega
[
0
]
-
dx
*
omega
[
1
]);
if
(
rmass
)
massone
=
rmass
[
i
];
else
massone
=
mass
[
type
[
i
]];
fx
=
massone
*
(
dz
*
domegadt
[
1
]
-
dy
*
domegadt
[
2
]
+
vz
*
omega
[
1
]
-
vy
*
omega
[
2
]);
fy
=
massone
*
(
dx
*
domegadt
[
2
]
-
dz
*
domegadt
[
0
]
+
vx
*
omega
[
2
]
-
vz
*
omega
[
0
]);
fz
=
massone
*
(
dy
*
domegadt
[
0
]
-
dx
*
domegadt
[
1
]
+
vy
*
omega
[
0
]
-
vx
*
omega
[
1
]);
// potential energy = - x dot f
foriginal
[
0
]
-=
fx
*
x
[
i
][
0
]
+
fy
*
x
[
i
][
1
]
+
fz
*
x
[
i
][
2
];
foriginal
[
1
]
+=
dy
*
f
[
i
][
2
]
-
dz
*
f
[
i
][
1
];
foriginal
[
2
]
+=
dz
*
f
[
i
][
0
]
-
dx
*
f
[
i
][
2
];
foriginal
[
3
]
+=
dx
*
f
[
i
][
1
]
-
dy
*
f
[
i
][
0
];
f
[
i
][
0
]
+=
fx
;
f
[
i
][
1
]
+=
fy
;
f
[
i
][
2
]
+=
fz
;
}
}
/* ---------------------------------------------------------------------- */
void
FixAddTorque
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
if
(
ilevel
==
nlevels_respa
-
1
)
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixAddTorque
::
min_post_force
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ----------------------------------------------------------------------
potential energy of added torque
------------------------------------------------------------------------- */
double
FixAddTorque
::
compute_scalar
()
{
// only sum across procs one time
if
(
force_flag
==
0
)
{
MPI_Allreduce
(
foriginal
,
foriginal_all
,
4
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
force_flag
=
1
;
}
return
foriginal_all
[
0
];
}
/* ----------------------------------------------------------------------
return components of total torque on fix group before torque was changed
------------------------------------------------------------------------- */
double
FixAddTorque
::
compute_vector
(
int
n
)
{
// only sum across procs one time
if
(
force_flag
==
0
)
{
MPI_Allreduce
(
foriginal
,
foriginal_all
,
4
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
force_flag
=
1
;
}
return
foriginal_all
[
n
+
1
];
}
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