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libmultiscale/src/filter/compute_epot_point.cc
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compute_epot_point.cc
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/**
* @file compute_epot_point.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
*
* @date Thu Sep 18 16:13:19 2014
*
* @brief This computes the potential energy of a set of DOFs
*
* @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/>.
*
*/
/* -------------------------------------------------------------------------- */
#include "lm_common.hh"
#include "lib_md.hh"
#include "lib_dd.hh"
#include "lib_continuum.hh"
#include "compute_epot.hh"
#include "ref_point_data.hh"
#include "communicator.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template <typename Cont>
void ComputeEPot<Cont>::build(Cont & cont){
Real computed_epot = 0.0;
typename Cont::iterator it = cont.begin();
typedef typename Cont::Ref RefPoint;
for (RefPoint at = it.getFirst();!it.end();at = it.getNext()) {
computed_epot += at.getEPot();
}
Communicator & comm = Communicator::getCommunicator();
CommGroup group = cont.getCommGroup();
comm.allReduce(&computed_epot,1,group,"potential energy reduce", OP_SUM);
this->empty();
this->add(computed_epot);
this->name_computed.clear();
this->name_computed.push_back("Epot");
}
/* -------------------------------------------------------------------------- */
DECLARE_COMPUTE_REF(ComputeEPot,LIST_ATOM_MODEL);
DECLARE_COMPUTE_REF(ComputeEPot,LIST_DD_MODEL);
DECLARE_COMPUTE_REFPOINT(ComputeEPot);
DECLARE_COMPUTE_GENERIC_MESH(ComputeEPot);
__END_LIBMULTISCALE__
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