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compute_periodic_position.cc
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compute_periodic_position.cc
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/**
* @file compute_periodic_position.cc
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Till Junge <till.junge@epfl.ch>
*
* @date Wed Jul 09 21:59:47 2014
*
* @brief This computes periodic positions by correcting for PBC
*
* @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/>.
*
*/
#define TIMER
/* -------------------------------------------------------------------------- */
#include "compute_periodic_position.hh"
#include "compute_extract.hh"
#include "lib_continuum.hh"
#include "lib_dd.hh"
#include "lib_md.hh"
#include "lm_common.hh"
#include "ref_point_data.hh"
#include <cmath>
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
ComputePeriodicPosition::ComputePeriodicPosition(const std::string &name)
: LMObject(name), ComputeTrueDisplacement(name) {}
/* -------------------------------------------------------------------------- */
ComputePeriodicPosition::~ComputePeriodicPosition() {}
/* -------------------------------------------------------------------------- */
template <typename Cont> void ComputePeriodicPosition::build(Cont &cont) {
constexpr UInt Dim = Cont::Dim;
if (this->pbc[0] == 0 && this->pbc[1] == 0 && this->pbc[2] == 0)
buildWithPBC<Dim, false, false, false>(cont);
if (this->pbc[0] == 1 && this->pbc[1] == 0 && this->pbc[2] == 0)
buildWithPBC<Dim, true, false, false>(cont);
if (this->pbc[0] == 1 && this->pbc[1] == 1 && this->pbc[2] == 0)
buildWithPBC<Dim, true, true, false>(cont);
if (this->pbc[0] == 1 && this->pbc[1] == 1 && this->pbc[2] == 1)
buildWithPBC<Dim, true, true, true>(cont);
if (this->pbc[0] == 1 && this->pbc[1] == 0 && this->pbc[2] == 1)
buildWithPBC<Dim, true, false, true>(cont);
if (this->pbc[0] == 0 && this->pbc[1] == 1 && this->pbc[2] == 0)
buildWithPBC<Dim, false, true, false>(cont);
if (this->pbc[0] == 0 && this->pbc[1] == 1 && this->pbc[2] == 1)
buildWithPBC<Dim, false, true, true>(cont);
if (this->pbc[0] == 0 && this->pbc[1] == 0 && this->pbc[2] == 1)
buildWithPBC<Dim, false, false, true>(cont);
}
/* -------------------------------------------------------------------------- */
template <UInt Dim, bool pbc_x, bool pbc_y, bool pbc_z, typename Cont>
void ComputePeriodicPosition::buildWithPBC(Cont &cont) {
this->clear();
Cube &bbox = cont.getBoundingBox();
auto d_size = bbox.getSize();
const Vector<3> &xmin = bbox.getXmin();
DUMP("here is my geom " << bbox, DBG_DETAIL);
DUMP("here is interesting info " << d_size[0] << " " << d_size[1] << " "
<< d_size[2] << " " << xmin[0] << " "
<< xmin[1] << " " << xmin[2],
DBG_DETAIL);
UInt cpt = 0;
for (auto &&at : cont) {
Vector<Dim> position = at.position();
for (UInt i = 0; i < Dim; ++i) {
if ((pbc_x && i == 0) || (pbc_y && i == 1) || (pbc_z && i == 2)) {
int offset = floor((position[i] - xmin[i]) / d_size[i]);
position[i] -= offset * d_size[i];
}
this->getOutputAsArray().push_back(position[i]);
}
++cpt;
}
}
/* -------------------------------------------------------------------------- */
/* LMDESC PERIODICPOSITION
TODO
*/
/* LMEXAMPLE
COMPUTE periodicDisp PERIODICDISP INPUT md PBC 1 1 0
*/
/* LMHERITANCE compute_true_displacement */
void ComputePeriodicPosition::declareParams() {
ComputeTrueDisplacement::declareParams();
}
/* -------------------------------------------------------------------------- */
DECLARE_COMPUTE_MAKE_CALL(ComputePeriodicPosition)
__END_LIBMULTISCALE__

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