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compute_ti.cpp
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Created
Thu, Oct 17, 09:37
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Sat, Oct 19, 09:37 (1 d, 23 h)
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rLAMMPS lammps
compute_ti.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: Sai Jayaraman (University of Notre Dame)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "string.h"
#include "compute_ti.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "force.h"
#include "pair.h"
#include "kspace.h"
#include "input.h"
#include "variable.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
enum
{
PAIR
,
TAIL
,
KSPACE
};
/* ---------------------------------------------------------------------- */
ComputeTI
::
ComputeTI
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
<
4
)
error
->
all
(
"Illegal compute ti command"
);
peflag
=
1
;
scalar_flag
=
1
;
extscalar
=
1
;
timeflag
=
1
;
// terms come in triplets
nterms
=
(
narg
-
3
)
/
3
;
if
(
narg
!=
3
*
nterms
+
3
)
error
->
all
(
"Illegal compute ti command"
);
which
=
new
int
[
nterms
];
ivar1
=
new
int
[
nterms
];
ivar2
=
new
int
[
nterms
];
var1
=
new
char
*
[
nterms
];
var2
=
new
char
*
[
nterms
];
pptr
=
new
Pair
*
[
nterms
];
pstyle
=
new
char
*
[
nterms
];
for
(
int
m
=
0
;
m
<
nterms
;
m
++
)
pstyle
[
m
]
=
NULL
;
// parse keywords
nterms
=
0
;
int
iarg
=
3
;
while
(
iarg
<
narg
)
{
if
(
iarg
+
3
>
narg
)
error
->
all
(
"Illegal compute ti command"
);
if
(
strcmp
(
arg
[
iarg
],
"kspace"
)
==
0
)
which
[
nterms
]
=
KSPACE
;
else
if
(
strcmp
(
arg
[
iarg
],
"tail"
)
==
0
)
which
[
nterms
]
=
TAIL
;
else
{
which
[
nterms
]
=
PAIR
;
int
n
=
strlen
(
arg
[
iarg
])
+
1
;
pstyle
[
nterms
]
=
new
char
[
n
];
strcpy
(
pstyle
[
nterms
],
arg
[
iarg
]);
}
if
(
strstr
(
arg
[
iarg
+
1
],
"v_"
)
==
arg
[
iarg
+
1
])
{
int
n
=
strlen
(
&
arg
[
iarg
+
1
][
2
])
+
1
;
var1
[
nterms
]
=
new
char
[
n
];
strcpy
(
var1
[
nterms
],
&
arg
[
iarg
+
1
][
2
]);
}
else
error
->
all
(
"Illegal compute ti command"
);
if
(
strstr
(
arg
[
iarg
+
2
],
"v_"
)
==
arg
[
iarg
+
2
])
{
int
n
=
strlen
(
&
arg
[
iarg
+
2
][
2
])
+
1
;
var2
[
nterms
]
=
new
char
[
n
];
strcpy
(
var2
[
nterms
],
&
arg
[
iarg
+
2
][
2
]);
}
else
error
->
all
(
"Illegal compute ti command"
);
nterms
++
;
iarg
+=
3
;
}
}
/* --------------------------------------------------------------------- */
ComputeTI
::~
ComputeTI
()
{
for
(
int
m
=
0
;
m
<
nterms
;
m
++
)
{
delete
[]
var1
[
m
];
delete
[]
var2
[
m
];
delete
[]
pstyle
[
m
];
}
delete
[]
which
;
delete
[]
ivar1
;
delete
[]
ivar2
;
delete
[]
var1
;
delete
[]
var2
;
delete
[]
pptr
;
delete
[]
pstyle
;
}
/* --------------------------------------------------------------------- */
void
ComputeTI
::
init
()
{
// setup and error checks
for
(
int
m
=
0
;
m
<
nterms
;
m
++
)
{
ivar1
[
m
]
=
input
->
variable
->
find
(
var1
[
m
]);
ivar2
[
m
]
=
input
->
variable
->
find
(
var2
[
m
]);
if
(
ivar1
[
m
]
<
0
||
ivar2
<
0
)
error
->
all
(
"Variable name for compute ti does not exist"
);
if
(
!
input
->
variable
->
equalstyle
(
ivar1
[
m
])
||
!
input
->
variable
->
equalstyle
(
ivar2
[
m
]))
error
->
all
(
"Variable for compute ti is invalid style"
);
if
(
which
[
m
]
==
PAIR
)
{
pptr
[
m
]
=
force
->
pair_match
(
pstyle
[
m
],
1
);
if
(
pptr
[
m
]
==
NULL
)
error
->
all
(
"Compute ti pair style does not exist"
);
}
else
if
(
which
[
m
]
==
TAIL
)
{
if
(
force
->
pair
==
NULL
||
force
->
pair
->
tail_flag
==
0
)
error
->
all
(
"Compute ti tail when pair style does not "
"compute tail corrections"
);
}
else
if
(
which
[
m
]
==
KSPACE
)
{
if
(
force
->
kspace
==
NULL
)
error
->
all
(
"Compute ti kspace style does not exist"
);
}
}
}
/* --------------------------------------------------------------------- */
double
ComputeTI
::
compute_scalar
()
{
double
eng
,
engall
,
value1
,
value2
;
invoked_scalar
=
update
->
ntimestep
;
if
(
update
->
eflag_global
!=
invoked_scalar
)
error
->
all
(
"Energy was not tallied on needed timestep"
);
double
dUdl
=
0.0
;
for
(
int
m
=
0
;
m
<
nterms
;
m
++
)
{
value1
=
input
->
variable
->
compute_equal
(
ivar1
[
m
]);
value2
=
input
->
variable
->
compute_equal
(
ivar2
[
m
]);
if
(
value1
==
0.0
)
continue
;
if
(
which
[
m
]
==
PAIR
)
{
eng
=
pptr
[
m
]
->
eng_vdwl
+
pptr
[
m
]
->
eng_coul
;
MPI_Allreduce
(
&
eng
,
&
engall
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
dUdl
+=
engall
/
value1
*
value2
;
}
else
if
(
which
[
m
]
==
TAIL
)
{
double
vol
=
domain
->
xprd
*
domain
->
yprd
*
domain
->
zprd
;
eng
=
force
->
pair
->
etail
/
vol
;
dUdl
+=
eng
/
value1
*
value2
;
}
else
if
(
which
[
m
]
==
KSPACE
)
{
eng
=
force
->
kspace
->
energy
;
dUdl
+=
eng
/
value1
*
value2
;
}
}
scalar
=
dUdl
;
return
scalar
;
}
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