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libmultiscale/src/md/domain_md.hh
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/**
* @file domain_md.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Tue Oct 29 22:09:05 2013
*
* @brief Mother to all molecular domains
*
* @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_DOMAIN_MD_HH__
#define __LIBMULTISCALE_DOMAIN_MD_HH__
/* -------------------------------------------------------------------------- */
#include "domain_md_interface.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/**
* Class DomainAtomic
*
*/
template <typename ContAtoms, UInt Dim>
class DomainAtomic : public DomainInterface {
public:
using ContainerAtoms = ContAtoms;
using IteratorAtoms = typename ContainerAtoms::iterator;
using RefAtom = typename ContainerAtoms::Ref;
using ContainerPoints = ContainerAtoms;
using Output = ContainerPoints;
using IteratorPoints = typename ContainerAtoms::iterator;
using RefPoint = typename ContainerAtoms::Ref;
using ContainerSubset = typename ContainerAtoms::ContainerSubset;
DomainAtomic(const LMID &id, CommGroup &group)
: DomainInterface(group), atoms(id){};
void init() override { createOutput("atoms") = atoms; }
virtual ~DomainAtomic() {}
//! component compute does nothing for md domains
void compute_make_call(){};
//! read XMLFile to relaod a situation
void readXMLFile(const std::string &filename);
//! implementation of the parsing method
virtual void declareParams();
//! connect and build the adapted object
void connect(FactoryMultiScale<FilterInterface> &f);
//! connect and build the adapted object
void connect(FactoryMultiScale<ActionInterface> &f);
//! return the container of atoms
ContainerAtoms &getContainer();
//! return a reference to the geometry
Geometry &getGeom();
// possibly deadcode
// //! get the elastic constant
// virtual Real getElasticConstant() = 0;
// //! get the R0
// virtual Real getR0() = 0;
// //! get the nb of dofs
// virtual int getNbDofs() = 0;
//! return value of arlequin flag
// bool arlequin() { return arlequin_flag; }
protected:
//! flag to active arlequin energy weigthing
// bool arlequin_flag;
//! atoms container
ContainerAtoms atoms;
// timestep
Quantity<Time> timeStep;
//! domain geometry id
LMID geom;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_DOMAIN_MD_HH__ */
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