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libmultiscale/src/md/container_neighbor_atoms.hh
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/**
* @file container_neighbor_atoms.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Srinivasa Babu Ramisetti <srinivasa.ramisetti@epfl.ch>
*
* @date Wed Jan 23 15:53:40 2013
*
* @brief This class virtualize a container of neighbors for a collection of atoms
*
* @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/>.
*
*/
#ifndef __LIBMULTISCALE_CONTAINER_NEIGHBOR_ATOMS_HH__
#define __LIBMULTISCALE_CONTAINER_NEIGHBOR_ATOMS_HH__
/* -------------------------------------------------------------------------- */
#include "spatial_grid_libmultiscale.hh"
#include "container_neighbor_atoms_interface.hh"
#include "container.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
template <typename T, UInt Dim>
class ContainerNeighborAtoms :
public SpatialGridLibMultiScale<T,Dim>,
public ContainerNeighborAtomsInterface,
public Container_base<T> {
/* ------------------------------------------------------------------------ */
/* Typedefs */
/* ------------------------------------------------------------------------ */
public:
class iterator;
/* ------------------------------------------------------------------------ */
/* Constructors/Destructors */
/* ------------------------------------------------------------------------ */
public:
ContainerNeighborAtoms(Cube & c,Real p);
ContainerNeighborAtoms(Cube & c,Real x, Real y, Real z);
ContainerNeighborAtoms(Cube & c,UInt *p);
virtual ~ContainerNeighborAtoms();
/* ------------------------------------------------------------------------ */
/* Methods */
/* ------------------------------------------------------------------------ */
public:
template <typename Cont>
void fillGrid(Cont & c);
template <typename Cont>
void fillGridWithInitialPositions(Cont & c);
iterator getIterator();
void setPBCFlag(bool * pbc);
/* ------------------------------------------------------------------------ */
/* Class Members */
/* ------------------------------------------------------------------------ */
private:
UInt pbc_flag[3];
};
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
ContainerNeighborAtoms<T,Dim>::ContainerNeighborAtoms(Cube & c,Real p):
SpatialGridLibMultiScale<T,Dim>(c,p){
for (UInt i = 0; i < Dim; ++i) {
pbc_flag[i] = 0;
}
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
ContainerNeighborAtoms<T,Dim>::ContainerNeighborAtoms(Cube & c,Real x, Real y, Real z):
SpatialGridLibMultiScale<T,Dim>(c,x,y,z){
for (UInt i = 0; i < Dim; ++i) {
pbc_flag[i] = 0;
}
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
ContainerNeighborAtoms<T,Dim>::ContainerNeighborAtoms(Cube & c,UInt *p):
SpatialGridLibMultiScale<T,Dim>(c,p){
for (UInt i = 0; i < Dim; ++i) {
pbc_flag[i] = 0;
}
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
ContainerNeighborAtoms<T,Dim>::~ContainerNeighborAtoms(){
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
typename ContainerNeighborAtoms<T,Dim>::iterator ContainerNeighborAtoms<T,Dim>::getIterator(){
typename ContainerNeighborAtoms<T,Dim>::iterator it(*this);
return it;
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
template <typename Cont>
void ContainerNeighborAtoms<T,Dim>::fillGrid(Cont & c){
typename Cont::iterator it = c.getIterator();
it.includeGhosts(true);
typename Cont::Ref at;
for (at = it.getFirst() ; !it.end() ; at = it.getNext()) {
Real x[Dim];
at.getPositions(x);
this->addElement(at,x);
}
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
template <typename Cont>
void ContainerNeighborAtoms<T,Dim>::fillGridWithInitialPositions(Cont & c){
typename Cont::iterator it = c.getIterator();
typename Cont::Ref at;
for (at = it.getFirst() ; !it.end() ; at = it.getNext()) {
Real x[Dim];
at.getPositions0(x);
this->addElement(at,x);
}
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
void ContainerNeighborAtoms<T,Dim>::setPBCFlag(bool * pbc){
for (UInt i = 0; i < Dim; ++i) {
pbc_flag[i] = pbc[i];
}
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
class ContainerNeighborAtoms<T,Dim>::iterator :
public ContainerNeighborAtoms<T,Dim>::iterator_base {
/* ------------------------------------------------------------------------ */
/* Constructors/Destructors */
/* ------------------------------------------------------------------------ */
public:
iterator(ContainerNeighborAtoms<T,Dim> & c);
~iterator();
/* ------------------------------------------------------------------------ */
/* Methods */
/* ------------------------------------------------------------------------ */
template <typename R> T & getFirst(R & dof);
template <typename R> T & getFirst0(R & dof);
T & getFirst(Real *x);
T & getNext();
void findNextNeighborBlock();
/* ------------------------------------------------------------------------ */
/* Class Members */
/* ------------------------------------------------------------------------ */
protected:
UInt central_block;
std::vector<T> * current_block;
std::vector<UInt> neighborhood_indexes;
UInt current_el;
T NULL_ELEM;
};
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
ContainerNeighborAtoms<T,Dim>::iterator::iterator(ContainerNeighborAtoms<T,Dim> & c):
ContainerNeighborAtoms<T,Dim>::iterator_base(c){
if (Dim == 1) neighborhood_indexes.reserve(3);
if (Dim == 2) neighborhood_indexes.reserve(9);
if (Dim == 3) neighborhood_indexes.reserve(27);
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
ContainerNeighborAtoms<T,Dim>::iterator::~iterator() {
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
T & ContainerNeighborAtoms<T,Dim>::iterator::getFirst(Real * x) {
ContainerNeighborAtoms<T,Dim> & c = static_cast<ContainerNeighborAtoms<T,Dim> &>(this->my_cont);
c.getNeighborhood(x,neighborhood_indexes,c.pbc_flag);
findNextNeighborBlock();
current_el = 0;
if (!current_block) {
this->end_flag = true;
return NULL_ELEM;
}
this->end_flag = false;
return current_block->at(0);
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
template <typename R>
T & ContainerNeighborAtoms<T,Dim>::iterator::getFirst(R & dof) {
Real x[3];
dof.getPositions(x);
return getFirst(x);
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
template <typename R>
T & ContainerNeighborAtoms<T,Dim>::iterator::getFirst0(R & dof) {
Real x[3];
dof.getPositions0(x);
return getFirst(x);
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
T & ContainerNeighborAtoms<T,Dim>::iterator::getNext() {
if (current_el+1 >= current_block->size()) {
findNextNeighborBlock();
if (!current_block) {
this->end_flag = true;
return NULL_ELEM;
}
else current_el = 0;
}
else ++current_el;
return current_block->at(current_el);
}
/* -------------------------------------------------------------------------- */
template <typename T, UInt Dim>
void ContainerNeighborAtoms<T,Dim>::iterator::findNextNeighborBlock(){
ContainerNeighborAtoms<T,Dim> & c = static_cast<ContainerNeighborAtoms<T,Dim> &>(this->my_cont);
if (neighborhood_indexes.size() == 0){
current_block = NULL;
return;
}
do {
UInt neigh = neighborhood_indexes.back();
LM_ASSERT(neigh != UINT_MAX,"invalid neighbor block number");
neighborhood_indexes.pop_back();
current_block = (c.getBlocks())[neigh];
} while (!current_block &&
neighborhood_indexes.size() > 0);
}
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif /* __LIBMULTISCALE_CONTAINER_NEIGHBOR_ATOMS_HH__ */
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