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tim |
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#include "applications/simpleBuilder/Lattice.hpp" |
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#include "applications/simpleBuilder/LatticeFactory.hpp" |
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#include "applications/simpleBuilder/LatticeCreator.hpp" |
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static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType); |
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//static LatticeCreator<FCCLattice> *BCCLatticeCreator = new LatticeCreator<FCCLattice>(BCCLatticeType); |
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//static LatticeCreator<FCCLattice> *HCPLatticeCreator = new LatticeCreator<FCCLattice>(HCPCLatticeType); |
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//static LatticeCreator<FCCLattice> *OrthorhombicLattice = new LatticeCreator<FCCLattice>(OrthorhombicLatticeType); |
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CubicLattice::CubicLattice(){ |
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latticeParam = 1.0; |
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cellLen.x = latticeParam; |
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cellLen.y = latticeParam; |
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cellLen.z = latticeParam; |
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} |
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vector<double> CubicLattice::getLatticeConstant(){ |
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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 vector<double>& lc){ |
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if(lc.size() < 1){ |
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cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << endl; |
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exit(1); |
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} |
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else if (lc.size() > 1){ |
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cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << endl; |
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} |
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latticeParam = lc[0]; |
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cellLen.x = latticeParam; |
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cellLen.y = latticeParam; |
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cellLen.z = 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].x = 0.0; |
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cellSitesPos[0].y = 0.0; |
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cellSitesPos[0].z = 0.0; |
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cellSitesOrt[0].x = oneOverRoot3; |
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cellSitesOrt[0].y = oneOverRoot3; |
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cellSitesOrt[0].z = oneOverRoot3; |
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// Molecule 2 |
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cellSitesPos[1].x = 0.0; |
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cellSitesPos[1].y = cellLenOver2; |
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cellSitesPos[1].z = cellLenOver2; |
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cellSitesOrt[1].x = -oneOverRoot3; |
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cellSitesOrt[1].y = oneOverRoot3; |
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cellSitesOrt[1].z = -oneOverRoot3; |
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// Molecule 3 |
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cellSitesPos[2].x = cellLenOver2; |
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cellSitesPos[2].y = cellLenOver2; |
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cellSitesPos[2].z = 0.0; |
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cellSitesOrt[2].x = oneOverRoot3; |
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cellSitesOrt[2].y = -oneOverRoot3; |
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cellSitesOrt[2].z = -oneOverRoot3; |
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// Molecule 4 |
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cellSitesPos[3].x = cellLenOver2; |
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cellSitesPos[3].y = 0.0; |
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cellSitesPos[3].z = cellLenOver2; |
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cellSitesOrt[3].x = -oneOverRoot3; |
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cellSitesOrt[3].y = oneOverRoot3; |
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cellSitesOrt[3].z = oneOverRoot3; |
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} |
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