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libmultiscale/src/md/1d/md_builder.hh
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md_builder.hh
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/**
* @file md_builder.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Fri Jan 10 20:47:45 2014
*
* @brief This class constructs the 1D atomic chains
*
* @section LICENSE
*
* Copyright INRIA and CEA
*
* The LibMultiScale is a C++ parallel framework for the multiscale
* coupling methods dedicated to material simulations. This framework
* provides an API which makes it possible to program coupled simulations
* and integration of already existing codes.
*
* This Project was initiated in a collaboration between INRIA Futurs Bordeaux
* within ScAlApplix team and CEA/DPTA Ile de France.
* The project is now continued at the Ecole Polytechnique Fédérale de Lausanne
* within the LSMS/ENAC laboratory.
*
* This software is governed by the CeCILL-C license under French law and
* abiding by the rules of distribution of free software. You can use,
* modify and/ or redistribute the software under the terms of the CeCILL-C
* license as circulated by CEA, CNRS and INRIA at the following URL
* "http://www.cecill.info".
*
* As a counterpart to the access to the source code and rights to copy,
* modify and redistribute granted by the license, users are provided only
* with a limited warranty and the software's author, the holder of the
* economic rights, and the successive licensors have only limited
* liability.
*
* In this respect, the user's attention is drawn to the risks associated
* with loading, using, modifying and/or developing or reproducing the
* software by the user in light of its specific status of free software,
* that may mean that it is complicated to manipulate, and that also
* therefore means that it is reserved for developers and experienced
* professionals having in-depth computer knowledge. Users are therefore
* encouraged to load and test the software's suitability as regards their
* requirements in conditions enabling the security of their systems and/or
* data to be ensured and, more generally, to use and operate it in the
* same conditions as regards security.
*
* The fact that you are presently reading this means that you have had
* knowledge of the CeCILL-C license and that you accept its terms.
*
*/
/* -------------------------------------------------------------------------- */
#ifndef __LIBMULTISCALE_MD_BUILDER_HH__
#define __LIBMULTISCALE_MD_BUILDER_HH__
/* -------------------------------------------------------------------------- */
#include "lib_geometry.hh"
#include "ref_atom_md1d.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
class ZoneMDBuilder
{
/* ------------------------------------------------------------------------ */
/* Constructors/Destructors */
/* ------------------------------------------------------------------------ */
public:
ZoneMDBuilder(){};
~ZoneMDBuilder(){};
/* ------------------------------------------------------------------------ */
/* Methods */
/* ------------------------------------------------------------------------ */
void buildMD1D(const Cube & b, const Real & r0,
const Real & mass, const Real & shift,
bool periodic_flag,
std::vector<DOF> & atoms);
void readMD1D(const std::string & filename,
const Cube & b, const Real & r0,
const Real & mass,
std::vector<DOF> & atoms);
};
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_MD_BUILDER_HH__ */
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