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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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namespace oopse { |
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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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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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} |
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void FCCLattice::update(){ |
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void FCCLattice::update(){ |
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double cellLenOver2; |
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double oneOverRoot3; |
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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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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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// 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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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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// 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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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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// 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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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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// 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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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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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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} |
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