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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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*/ |
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#include "lattice/Lattice.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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#include "lattice/LatticeCreator.hpp" |
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namespace oopse { |
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namespace oopse{ |
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void Lattice::getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz){ |
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static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType); |
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latticePos.resize(nCellSites); |
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for( int i=0;i < nCellSites;i++){ |
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CubicLattice::CubicLattice(){ |
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latticeParam = 1.0; |
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cellLen[0] = latticeParam; |
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cellLen[1] = latticeParam; |
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cellLen[2] = latticeParam; |
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} |
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latticePos[i][0] = origin[0] + cellSitesPos[i][0] + cellLen[0] * (RealType(nx) - 0.5); |
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latticePos[i][1] = origin[1] + cellSitesPos[i][1] + cellLen[1] * (RealType(ny) - 0.5); |
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latticePos[i][2] = origin[2] + cellSitesPos[i][2] + cellLen[2] * (RealType(nz) - 0.5); |
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} |
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std::vector<double> CubicLattice::getLatticeConstant(){ |
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std::vector<double> lc; |
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lc.push_back(cellLen.x()); |
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return lc; |
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} |
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void CubicLattice::setLatticeConstant(const std::vector<double>& lc){ |
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if(lc.size() < 1){ |
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std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << std::endl; |
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exit(1); |
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} |
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else if (lc.size() > 1){ |
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std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << std::endl; |
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} |
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latticeParam = lc[0]; |
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cellLen[0] = latticeParam; |
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cellLen[1] = latticeParam; |
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cellLen[2] = latticeParam; |
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update(); |
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} |
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FCCLattice::FCCLattice() : CubicLattice(){ |
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nCellSites = 4; |
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cellSitesPos.resize(nCellSites); |
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cellSitesOrt.resize(nCellSites); |
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update(); |
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} |
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void FCCLattice::update(){ |
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double cellLenOver2; |
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double oneOverRoot3; |
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cellLenOver2 = 0.5 * latticeParam; |
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oneOverRoot3 = 1.0 / sqrt(3.0); |
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// Molecule 1 |
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cellSitesPos[0][0] = 0.0; |
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cellSitesPos[0][1] = 0.0; |
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cellSitesPos[0][2] = 0.0; |
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cellSitesOrt[0][0] = oneOverRoot3; |
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cellSitesOrt[0][1] = oneOverRoot3; |
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cellSitesOrt[0][2] = oneOverRoot3; |
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// Molecule 2 |
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cellSitesPos[1][0] = 0.0; |
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cellSitesPos[1][1] = cellLenOver2; |
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cellSitesPos[1][2] = cellLenOver2; |
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cellSitesOrt[1][0] = -oneOverRoot3; |
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cellSitesOrt[1][1] = oneOverRoot3; |
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cellSitesOrt[1][2] = -oneOverRoot3; |
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// Molecule 3 |
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cellSitesPos[2][0] = cellLenOver2; |
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cellSitesPos[2][1] = cellLenOver2; |
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cellSitesPos[2][2] = 0.0; |
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cellSitesOrt[2][0] = oneOverRoot3; |
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cellSitesOrt[2][1] = -oneOverRoot3; |
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cellSitesOrt[2][2] = -oneOverRoot3; |
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// Molecule 4 |
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cellSitesPos[3][0] = cellLenOver2; |
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cellSitesPos[3][1] = 0.0; |
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cellSitesPos[3][2] = cellLenOver2; |
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cellSitesOrt[3][0] = -oneOverRoot3; |
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cellSitesOrt[3][1] = oneOverRoot3; |
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cellSitesOrt[3][2] = oneOverRoot3; |
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} |
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} |
