--- trunk/src/brains/ForceManager.cpp 2008/09/12 20:51:22 1292 +++ trunk/src/brains/ForceManager.cpp 2010/06/17 14:58:49 1448 @@ -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. @@ -37,6 +28,15 @@ * 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). */ /** @@ -50,14 +50,14 @@ #include "brains/ForceManager.hpp" #include "primitives/Molecule.hpp" #include "UseTheForce/doForces_interface.h" -#define __OOPSE_C +#define __OPENMD_C #include "UseTheForce/DarkSide/fInteractionMap.h" #include "utils/simError.h" #include "primitives/Bond.hpp" #include "primitives/Bend.hpp" #include "primitives/Torsion.hpp" #include "primitives/Inversion.hpp" -namespace oopse { +namespace OpenMD { void ForceManager::calcForces(bool needPotential, bool needStress) { @@ -145,6 +145,7 @@ namespace oopse { RealType angle; bend->calcForce(angle); RealType currBendPot = bend->getPotential(); + bendPotential += bend->getPotential(); std::map::iterator i = bendDataSets.find(bend); if (i == bendDataSets.end()) { @@ -355,4 +356,4 @@ namespace oopse { } } -} //end namespace oopse +} //end namespace OpenMD