--- trunk/src/lattice/CubicLattice.cpp 2005/04/12 22:07:45 485 +++ trunk/src/lattice/CubicLattice.cpp 2010/05/10 17:28:26 1442 @@ -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. @@ -37,45 +28,55 @@ * 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] Vardeman & Gezelter, in progress (2009). */ - + +#include #include "lattice/CubicLattice.hpp" -namespace oopse { +namespace OpenMD { -CubicLattice::CubicLattice(){ - latticeParam = 1.0; + CubicLattice::CubicLattice(){ + latticeParam = 1.0; - cellLen[0] = latticeParam; - cellLen[1] = latticeParam; - cellLen[2] = latticeParam; + cellLen[0] = latticeParam; + cellLen[1] = latticeParam; + cellLen[2] = latticeParam; -} + } - std::vector CubicLattice::getLatticeConstant(){ - std::vector lc; + std::vector CubicLattice::getLatticeConstant(){ + std::vector lc; - lc.push_back(cellLen.x()); - return lc; -} + lc.push_back(cellLen.x()); + return lc; + } -void CubicLattice::setLatticeConstant(const std::vector& lc){ + void CubicLattice::setLatticeConstant(const std::vector& lc){ - if(lc.size() < 1){ - std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << std::endl; - exit(1); - } - else if (lc.size() > 1){ - std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << std::endl; - } + if(lc.size() < 1){ + std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << std::endl; + exit(1); + } + else if (lc.size() > 1){ + std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << std::endl; + } - latticeParam = lc[0]; + latticeParam = lc[0]; - cellLen[0] = latticeParam; - cellLen[1] = latticeParam; - cellLen[2] = latticeParam; + cellLen[0] = latticeParam; + cellLen[1] = latticeParam; + cellLen[2] = latticeParam; - update(); -} + update(); + } }