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Wed, Sep 11, 02:33

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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