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* |
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* Created by Charles F. Vardeman II on 17 Feb 2006. |
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* @author Charles F. Vardeman II |
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* @version $Id: shapedLattice.cpp,v 1.3 2006-03-29 19:17:20 chuckv Exp $ |
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* @version $Id: shapedLattice.cpp,v 1.5 2006-10-14 20:21:26 gezelter Exp $ |
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* |
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*/ |
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#include "lattice/LatticeFactory.hpp" |
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namespace oopse{ |
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shapedLattice::shapedLattice(double latticeConstant, |
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shapedLattice::shapedLattice(RealType latticeConstant, |
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std::string latticeType) { |
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latticeConstant_ = latticeConstant; |
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latticeType_ = latticeType; |
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registerLattice(); |
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simpleLattice_ = LatticeFactory::getInstance()->createLattice(latticeType); |
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if (simpleLattice_ == NULL){ |
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std::cerr << "shapedLattice:: Error creating lattice" << std::endl; |
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exit(1); |
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} |
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latticeConstant_ = latticeConstant; |
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latticeType_ = latticeType; |
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registerLattice(); |
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simpleLattice_ = LatticeFactory::getInstance()->createLattice(latticeType); |
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if (simpleLattice_ == NULL){ |
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std::cerr << "shapedLattice:: Error creating lattice" << std::endl; |
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exit(1); |
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} |
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//Set the lattice constant |
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std::vector<double> lc; |
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//Set the lattice constant |
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std::vector<RealType> lc; |
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lc.push_back(latticeConstant_); |
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simpleLattice_->setLatticeConstant(lc); |
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} |
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simpleLattice_->setLatticeConstant(lc); |
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sitesComputed_ = false; |
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} |
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void shapedLattice::setGridDimension(Vector3d dimension){ |
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dimension_ = dimension; |
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// Find number of unit cells in each direction |
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beginNx_ = -(int) ceil(0.5*dimension_[0]/latticeConstant_) ; |
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beginNy_ = -(int) ceil(0.5*dimension_[1]/latticeConstant_) ; |
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beginNz_ = -(int) ceil(0.5*dimension_[2]/latticeConstant_) ; |
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// Find number of unit cells in each direction |
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beginNx_ = -(int) ceil(0.5*dimension_[0]/latticeConstant_) ; |
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beginNy_ = -(int) ceil(0.5*dimension_[1]/latticeConstant_) ; |
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beginNz_ = -(int) ceil(0.5*dimension_[2]/latticeConstant_) ; |
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endNx_ = (int) ceil(0.5*dimension_[0]/latticeConstant_); |
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endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_); |
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endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_); |
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endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_); |
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endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_); |
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sitesComputed_ = false; |
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} |
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std::vector<Vector3d> shapedLattice::getPoints(){ |
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std::vector<Vector3d> latticePos; |
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std::vector<Vector3d> pointsOrt = simpleLattice_->getLatticePointsOrt(); |
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int numMolPerCell = simpleLattice_->getNumSitesPerCell(); |
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for(int i = beginNx_; i < endNx_; i++) { |
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for(int j = beginNy_; j < endNy_; j++) { |
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for(int k = beginNz_; k < endNz_; k++) { |
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//get the position of the cell sites |
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simpleLattice_->getLatticePointsPos(latticePos, i, j, k); |
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for(int l = 0; l < numMolPerCell; l++) { |
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if (isInterior(latticePos[l])){ |
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Vector3d myPoint = latticePos[l]; |
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Vector3d myOrt = pointsOrt[l]; |
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coords_.push_back(myPoint); |
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coordsOrt_.push_back(myOrt); |
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} |
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void shapedLattice::findSites(){ |
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sites_.clear(); |
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orientations_.clear(); |
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std::vector<Vector3d> latticePos; |
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std::vector<Vector3d> pointsOrt = simpleLattice_->getLatticePointsOrt(); |
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int numMolPerCell = simpleLattice_->getNumSitesPerCell(); |
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for(int i = beginNx_; i < endNx_; i++) { |
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for(int j = beginNy_; j < endNy_; j++) { |
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for(int k = beginNz_; k < endNz_; k++) { |
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//get the position of the cell sites |
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simpleLattice_->getLatticePointsPos(latticePos, i, j, k); |
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for(int l = 0; l < numMolPerCell; l++) { |
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if (isInterior(latticePos[l])){ |
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Vector3d myPoint = latticePos[l]; |
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Vector3d myOrt = pointsOrt[l]; |
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sites_.push_back(myPoint); |
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orientations_.push_back(myOrt); |
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} |
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} |
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} |
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} |
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return coords_; |
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} |
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} |
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sitesComputed_ = true; |
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} |
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std::vector<Vector3d> shapedLattice::getSites() { |
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if (!sitesComputed_) { |
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findSites(); |
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} |
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return sites_; |
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} |
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std::vector<Vector3d> shapedLattice::getOrientations() { |
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if (!sitesComputed_) { |
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findSites(); |
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} |
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return orientations_; |
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} |
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} |
