Homec4science
Diffusion LibMultiScale (features/components) Browse

libmultiscale/src/filter/compute_true_displacement.cc
b05d5f2aba78features/components

Last Change
Raw File

compute_true_displacement.cc
View Options

/**
* @file compute_true_displacement.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 the real displacement when 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 "lm_common.hh"
#include "lib_md.hh"
#include "lib_continuum.hh"
#include "lib_dd.hh"
#include "compute_true_displacement.hh"
#include "compute_extract.hh"
#include "filter.hh"
#include "ref_point_data.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
template <typename Cont>
void ComputeTrueDisplacement<Cont>::build(Cont & cont){
static const UInt Dim = Cont::Dim;
if (pbc[0] == 0 && pbc[1] == 0 && pbc[2] == 0)
buildWithPBC<Dim,false,false,false>(cont);
if (pbc[0] == 1 && pbc[1] == 0 && pbc[2] == 0)
buildWithPBC<Dim,true,false,false>(cont);
if (pbc[0] == 1 && pbc[1] == 1 && pbc[2] == 0)
buildWithPBC<Dim,true,true,false>(cont);
if (pbc[0] == 1 && pbc[1] == 1 && pbc[2] == 1)
buildWithPBC<Dim,true,true,true>(cont);
if (pbc[0] == 1 && pbc[1] == 0 && pbc[2] == 1)
buildWithPBC<Dim,true,false,true>(cont);
if (pbc[0] == 0 && pbc[1] == 1 && pbc[2] == 0)
buildWithPBC<Dim,false,true,false>(cont);
if (pbc[0] == 0 && pbc[1] == 1 && pbc[2] == 1)
buildWithPBC<Dim,false,true,true>(cont);
if (pbc[0] == 0 && pbc[1] == 0 && pbc[2] == 1)
buildWithPBC<Dim,false,false,true>(cont);
}
/* -------------------------------------------------------------------------- */
template <typename Cont>
template <UInt Dim, bool pbc_x, bool pbc_y, bool pbc_z>
void ComputeTrueDisplacement<Cont>::buildWithPBC(Cont & cont){
this->setDim(Dim);
this->empty();
Cube & bbox = cont.getBoundingBox();
DUMP(this->getID() << ": my geometry is " <<
bbox,DBG_DETAIL);
Real * d_size = bbox.getSize();
Real * d_inv_size_half = bbox.getInvSizeHalf();
const Quantity<Length,3> & xmin = bbox.getXmin();
DUMP(this->getID() << ": d_size, d_inv_size_half, xmin [" << d_size[0] <<", "<< d_size[1] <<", "<< d_size[2] <<"], [" << d_inv_size_half[0] << ", "<< d_inv_size_half[1] << ", "<< d_inv_size_half[2] << "], " << xmin, DBG_DETAIL);
typename Cont::iterator it = cont.getIterator();
typedef typename Cont::Ref RefPoint;
UInt cpt = 0;
for (RefPoint at = it.getFirst();!it.end();at = it.getNext(), ++cpt) {
Real position[3]; at.getPositions(position);
Real position0[3]; at.getPositions0(position0);
for (UInt i = 0; i < Dim; ++i) {
Real u;
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];
u = position[i] - position0[i];
offset = static_cast<int>(u*d_inv_size_half[i]);
u -= offset*d_size[i];
}
else u = position[i] - position0[i];
this->add(u);
}
}
}
/* -------------------------------------------------------------------------- */
/* LMDESC TRUEDISP
This allow the compute the true displacement of points in a periodic
domain, as long as none of the points moves by more than have a domain size
in a given direction.
*/
/* LMEXAMPLE
COMPUTE trueDisp TRUEDISP INPUT md PBC 1 1 0
*/
template <typename _Input>
inline void ComputeTrueDisplacement<_Input>::declareParams(){
/* LMKEYWORD PBC
Specify if periodic boundary conditions should be considered for each direction
*/
this->parseVectorKeyword("PBC",spatial_dimension,pbc);
};
/* -------------------------------------------------------------------------- */
DECLARE_COMPUTE_REF(ComputeTrueDisplacement,LIST_ATOM_MODEL);
DECLARE_COMPUTE_REF(ComputeTrueDisplacement,LIST_CONTINUUM_MODEL);
DECLARE_COMPUTE_REF(ComputeTrueDisplacement,LIST_DD_MODEL);
DECLARE_COMPUTE_REFPOINT(ComputeTrueDisplacement);
DECLARE_COMPUTE_GENERIC_MESH(ComputeTrueDisplacement);
__END_LIBMULTISCALE__
c4science · Help