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compute_centro_symmetry.hh
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rLIBMULTISCALE LibMultiScale
compute_centro_symmetry.hh
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/**
* @file compute_centro_symmetry.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Mon Nov 25 15:05:56 2013
*
* @brief This computes the centro symmetry criterion over a set of points
*
* @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/>.
*
*/
#ifndef __LIBMULTISCALE_COMPUTE_CENTRO_SYMMETRY_HH__
#define __LIBMULTISCALE_COMPUTE_CENTRO_SYMMETRY_HH__
/* -------------------------------------------------------------------------- */
#include "compute_interface.hh"
#include "container_neighbor_atoms.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
class
ComputeCentroSymmetry
:
public
ComputeInterface
{
public
:
DECLARE_COMPUTE
(
ComputeCentroSymmetry
,
_or
<
MD
>
);
public
:
template
<
typename
_Input
>
void
build
(
_Input
&
cont
);
protected
:
template
<
bool
pbc_x
,
bool
pbc_y
,
bool
pbc_z
,
UInt
Dim
,
typename
_Input
,
typename
ContNeigh
>
inline
void
computePerAtomCentroSymmetry
(
_Input
&
cont
,
ContNeigh
&
contNeigh
);
template
<
UInt
Dim
,
typename
_Input
,
typename
ContNeigh
>
inline
void
computePerAtomCentroSymmetry
(
_Input
&
cont
,
ContNeigh
&
contNeigh
);
template
<
bool
pbc_x
,
bool
pbc_y
,
bool
pbc_z
,
UInt
Dim
,
typename
_Input
,
typename
ContNeigh
>
inline
Real
computeCentroSymmetry
(
typename
_Input
::
Ref
&
at
,
_Input
&
cont
,
Real
*
distsq
,
UInt
*
nearest
,
UInt
maxneigh
,
Real
*
pairs
,
ContNeigh
&
neighbors
);
/* ------------------------------------------------------------------------ */
/* Class Members */
/* ------------------------------------------------------------------------ */
protected
:
Quantity
<
Length
>
rcut
;
Quantity
<
Length
>
rcut2
;
bool
pbc_flag
[
3
];
// additional tolerance to be given to the
Quantity
<
Length
,
3
>
skin
;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif
/* __LIBMULTISCALE_COMPUTE_CENTRO_SYMMETRY_HH__ */
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