--- trunk/src/hydrodynamics/HydroProp.hpp 2006/06/05 18:24:45 981 +++ branches/development/src/hydrodynamics/HydroProp.hpp 2013/02/20 15:39:39 1850 @@ -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. @@ -37,14 +28,45 @@ * 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, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #ifndef HYDRODYNAMICS_HYDROPROP_HPP #define HYDRODYNAMICS_HYDROPROP_HPP #include "math/Vector3.hpp" #include "math/SquareMatrix3.hpp" -namespace oopse { +namespace OpenMD { + /** + * @class HydroProp HydroProp.hpp "hydrodynamics/HydroProp.hpp" + * Container for information about the hydrodynamic behavior of objects + * undergoing Langevin dynamics. + * @note the units for the center of resistance (a location) are in Angstroms + * + * @note the units of Xi, the resistance tensor are: + * Xitt (Translation-translation) : kcal fs mol^-1 Angstroms^-2 + * Xirt (Rotation-translation) : kcal fs mol^-1 Angstroms^-1 radians^-1 + * Xitr (Translation-rotation) : kcal fs mol^-1 Angstroms^-1 radians^-1 + * Xirr (Rotation-rotation) : kcal fs mol^-1 radians^-2 + * + * @note the units of D, the diffusion tensor are: + * Dtt (Translation-translation) : Angstroms^2 fs^-1 + * Drt (Rotation-translation) : Angstroms fs^-1 + * Dtr (Translation-rotation) : Angstroms fs^-1 + * Drr (Rotation-rotation) : fs^-1 + * + * @note after setting the value of Xi manually, the complete() function + * should be called to perform the Cholesky Decomposition. + */ class HydroProp { public: