Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82018076
spatial_filter_atomic.cc
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
Mon, Sep 9, 03:34
Size
3 KB
Mime Type
text/x-c
Expires
Wed, Sep 11, 03:34 (2 d)
Engine
blob
Format
Raw Data
Handle
20644639
Attached To
rLIBMULTISCALE LibMultiScale
spatial_filter_atomic.cc
View Options
/**
* @file spatial_filter_atomic.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Srinivasa Babu Ramisetti <srinivasa.ramisetti@epfl.ch>
*
* @date Wed Dec 04 12:14:29 2013
*
* @brief This class allows to perform spatial filtering of atomic fields
*
* @section LICENSE
*
* Copyright (©) 2010-2011 EPFL (Ecole Polytechnique Fédérale de Lausanne)
* Laboratory (LSMS - Laboratoire de Simulation en Mécanique des Solides)
*
* LibMultiScale is free software: you can redistribute it and/or modify it under the
* terms of the GNU Lesser General Public License as published by the Free
* Software Foundation, either version 3 of the License, or (at your option) any
* later version.
*
* LibMultiScale is distributed in the hope that it will be useful, but WITHOUT ANY
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
* A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
* details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with LibMultiScale. If not, see <http://www.gnu.org/licenses/>.
*
*/
#define TIMER
/* -------------------------------------------------------------------------- */
#include <sstream>
#include "lm_common.hh"
#include "container_array.hh"
#include "spatial_filter_atomic.hh"
#include <fstream>
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
void
SpatialFilterAtomic
::
readKernelFromFile
(
const
std
::
string
&
filename
){
std
::
ifstream
fs
(
filename
.
c_str
());
std
::
string
line
;
std
::
vector
<
double
>
x
;
if
(
fs
.
is_open
())
{
while
(
!
fs
.
eof
()
)
{
getline
(
fs
,
line
);
if
(
line
==
""
)
continue
;
if
(
line
[
0
]
==
'#'
)
continue
;
DUMP
(
"read line in kernel "
<<
line
,
DBG_DETAIL
);
std
::
stringstream
ss
;
ss
<<
line
;
Real
j
=
0
;
ss
>>
j
;
x
.
push_back
(
j
);
Real
k_value
;
ss
>>
k_value
;
memory_kernel
.
push_back
(
k_value
);
}
fs
.
close
();
DUMP
(
"MEMORY KERNEL SIZE IS "
<<
memory_kernel
.
size
(),
DBG_DETAIL
);
}
else
LM_FATAL
(
"cannot open the file to read the memory kernel file: "
<<
filename
);
buildCSpline
(
x
,
memory_kernel
);
}
/* -------------------------------------------------------------------------- */
void
SpatialFilterAtomic
::
buildCSpline
(
std
::
vector
<
double
>
&
x
,
std
::
vector
<
double
>
&
memory_kernel
){
kernel_length
=
memory_kernel
.
size
();
//kernel_distance_first_neigh = x[1];
kernel_distance
=
x
[
kernel_length
-
1
];
kernel_distance_sq
=
kernel_distance
*
kernel_distance
;
// Real r0 = 4.032*sqrt(2)/2;
// std::ofstream fout("spatial_filter_kernel.txt");
// for (UInt i = 0; i < kernel_length; ++i) {
// fout << std::scientific << x[i]/r0 << " " << r0*r0*sqrt(3)/2*memory_kernel[i] << std::endl;
// }
// fout.close();
std
::
vector
<
double
>
x_
,
f_
;
x_
.
reserve
(
x
.
size
()
-
1
);
f_
.
reserve
(
x
.
size
()
-
1
);
copy
(
x
.
begin
()
+
1
,
x
.
end
(),
back_inserter
(
x_
));
copy
(
memory_kernel
.
begin
()
+
1
,
memory_kernel
.
end
(),
back_inserter
(
f_
));
double
spacing
=
((
x
[
kernel_length
-
1
])
-
(
x
[
kernel_length
-
2
]));
// build the spline coefficients
this
->
cSpline
->
buildSplineCoefficients
(
x_
,
f_
,
spacing
);
DUMP
(
"Maximum distance between two atoms for filtering "
<<
kernel_distance
<<
" square of distance "
<<
kernel_distance_sq
<<
" spacing "
<<
spacing
,
DBG_MESSAGE
);
}
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
Event Timeline
Log In to Comment