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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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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include "lattice/FCCLattice.hpp" |
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namespace oopse { |
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namespace OpenMD { |
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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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RealType cellLenOver2; |
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RealType 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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