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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 1.1 2006-03-17 16:10:19 chuckv Exp $ |
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* @version $Id: shapedLattice.cpp,v 1.2 2006-03-27 16:03:50 chuckv Exp $ |
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* |
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*/ |
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std::vector<double> lc; |
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lc.push_back(latticeConstant_); |
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simpleLattice_->setLatticeConstant(lc); |
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origin_[0]=0.0; |
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origin_[1]=0.0; |
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origin_[2]=0.0; |
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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(dimension_[0]/latticeConstant_) ; |
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beginNy_ = -(int) ceil(dimension_[1]/latticeConstant_) ; |
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beginNz_ = -(int) ceil(dimension_[2]/latticeConstant_) ; |
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endNx_ = (int) ceil(dimension_[0]/latticeConstant_); |
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endNy_ = (int) ceil(dimension_[1]/latticeConstant_); |
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endNz_ = (int) ceil(dimension_[2]/latticeConstant_); |
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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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} |
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void shapedLattice::setGridDimension(Vector3d dimension, Vector3d origin){ |
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dimension_ = dimension; |
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origin_ = origin; |
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// Find number of unit cells in each direction |
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beginNx_ = -(int) ceil(dimension_[0]/latticeConstant_) + (int) floor(origin[0]); |
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beginNy_ = -(int) ceil(dimension_[1]/latticeConstant_) + (int) floor(origin[1]); |
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beginNz_ = -(int) ceil(dimension_[2]/latticeConstant_) + (int) floor(origin[2]); |
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endNx_ = (int) ceil(dimension_[0]/latticeConstant_) + (int) floor(origin[0]); |
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endNy_ = (int) ceil(dimension_[1]/latticeConstant_) + (int) floor(origin[1]); |
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endNz_ = (int) ceil(dimension_[2]/latticeConstant_) + (int) floor(origin[2]); |
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} |
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std::vector<Vector3d> shapedLattice::getPoints(){ |
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std::vector<Vector3d> shapedLattice::getPoints(){ |
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std::vector<Vector3d> latticePos; |
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int numMolPerCell = simpleLattice_->getNumSitesPerCell(); |
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for(int l = 0; l < numMolPerCell; l++) { |
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if (isInterior(latticePos[l])){ |
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coords_.push_back(latticePos[l]); |
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Vector3d myPoint = latticePos[l]; |
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coords_.push_back(myPoint); |
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} |
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} |
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} |
