--- trunk/src/lattice/FCCLattice.cpp 2005/04/12 22:07:45 485 +++ branches/development/src/lattice/FCCLattice.cpp 2011/11/22 20:38:56 1665 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,65 +28,75 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "lattice/FCCLattice.hpp" -namespace oopse { +namespace OpenMD { -FCCLattice::FCCLattice() : CubicLattice(){ - nCellSites = 4; - cellSitesPos.resize(nCellSites); - cellSitesOrt.resize(nCellSites); - update(); + FCCLattice::FCCLattice() : CubicLattice(){ + nCellSites = 4; + cellSitesPos.resize(nCellSites); + cellSitesOrt.resize(nCellSites); + update(); -} + } -void FCCLattice::update(){ + void FCCLattice::update(){ - double cellLenOver2; - double oneOverRoot3; + RealType cellLenOver2; + RealType oneOverRoot3; - cellLenOver2 = 0.5 * latticeParam; - oneOverRoot3 = 1.0 / sqrt(3.0); + cellLenOver2 = 0.5 * latticeParam; + oneOverRoot3 = 1.0 / sqrt(3.0); - // Molecule 1 - cellSitesPos[0][0] = 0.0; - cellSitesPos[0][1] = 0.0; - cellSitesPos[0][2] = 0.0; + // Molecule 1 + cellSitesPos[0][0] = 0.0; + cellSitesPos[0][1] = 0.0; + cellSitesPos[0][2] = 0.0; - cellSitesOrt[0][0] = oneOverRoot3; - cellSitesOrt[0][1] = oneOverRoot3; - cellSitesOrt[0][2] = oneOverRoot3; + cellSitesOrt[0][0] = oneOverRoot3; + cellSitesOrt[0][1] = oneOverRoot3; + cellSitesOrt[0][2] = oneOverRoot3; - // Molecule 2 - cellSitesPos[1][0] = 0.0; - cellSitesPos[1][1] = cellLenOver2; - cellSitesPos[1][2] = cellLenOver2; + // Molecule 2 + cellSitesPos[1][0] = 0.0; + cellSitesPos[1][1] = cellLenOver2; + cellSitesPos[1][2] = cellLenOver2; - cellSitesOrt[1][0] = -oneOverRoot3; - cellSitesOrt[1][1] = oneOverRoot3; - cellSitesOrt[1][2] = -oneOverRoot3; + cellSitesOrt[1][0] = -oneOverRoot3; + cellSitesOrt[1][1] = oneOverRoot3; + cellSitesOrt[1][2] = -oneOverRoot3; - // Molecule 3 - cellSitesPos[2][0] = cellLenOver2; - cellSitesPos[2][1] = cellLenOver2; - cellSitesPos[2][2] = 0.0; + // Molecule 3 + cellSitesPos[2][0] = cellLenOver2; + cellSitesPos[2][1] = cellLenOver2; + cellSitesPos[2][2] = 0.0; - cellSitesOrt[2][0] = oneOverRoot3; - cellSitesOrt[2][1] = -oneOverRoot3; - cellSitesOrt[2][2] = -oneOverRoot3; + cellSitesOrt[2][0] = oneOverRoot3; + cellSitesOrt[2][1] = -oneOverRoot3; + cellSitesOrt[2][2] = -oneOverRoot3; - // Molecule 4 + // Molecule 4 - cellSitesPos[3][0] = cellLenOver2; - cellSitesPos[3][1] = 0.0; - cellSitesPos[3][2] = cellLenOver2; + cellSitesPos[3][0] = cellLenOver2; + cellSitesPos[3][1] = 0.0; + cellSitesPos[3][2] = cellLenOver2; - cellSitesOrt[3][0] = -oneOverRoot3; - cellSitesOrt[3][1] = oneOverRoot3; - cellSitesOrt[3][2] = oneOverRoot3; -} + cellSitesOrt[3][0] = -oneOverRoot3; + cellSitesOrt[3][1] = oneOverRoot3; + cellSitesOrt[3][2] = oneOverRoot3; + } }