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gezelter |
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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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* non-exclusive, royalty free, license to use, modify and |
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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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* 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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* 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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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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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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#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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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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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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} |
