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libmultiscale/src/md/lammps/iterator_lammps.cc
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iterator_lammps.cc
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/**
* @file iterator_lammps.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Mon Jan 07 16:36:30 2013
*
* @brief Iterator over lammps atomic references
*
* @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.
*
*/
#include "lm_common.hh"
#include "container_lammps.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template <UInt Dim>
ContainerLammps<Dim>::iterator::iterator(ContainerLammps & c):
ContainerLammps<Dim>::iterator_base(c),
index_atom(0),atom(0) {
ContainerLammps * c_ = static_cast<ContainerLammps*>(&this->my_cont);
if (c_ == NULL){
LM_FATAL("container not initialized: abort");
}
atom.stress_hook = c_->stress_hook;
atom.stressKin_hook = c_->stressKin_hook;
atom.epot_hook = c_->epot_hook;
}
/* -------------------------------------------------------------------------- */
template <UInt Dim>
RefLammps<Dim> & ContainerLammps<Dim>::iterator::getFirst(){
if (!this->my_cont.nbElem()){
this->end_flag = true;
return atom;
}
this->end_flag = false;
index_atom = 0;
atom.index_atom = index_atom;
ContainerLammps * c = static_cast<ContainerLammps*>(&this->my_cont);
if (c == NULL){
LM_FATAL("container not initialized: abort");
}
return atom;
}
/* -------------------------------------------------------------------------- */
template class ContainerLammps<3>;
template class ContainerLammps<2>;
__END_LIBMULTISCALE__
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