--- trunk/src/constraints/ZconstraintForceManager.cpp 2006/05/17 21:51:42 963 +++ trunk/src/constraints/ZconstraintForceManager.cpp 2009/11/25 20:02:06 1390 @@ -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. @@ -37,15 +28,24 @@ * 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 "constraints/ZconstraintForceManager.hpp" #include "integrators/Integrator.hpp" #include "utils/simError.h" -#include "utils/OOPSEConstant.hpp" +#include "utils/PhysicalConstants.hpp" #include "utils/StringUtils.hpp" -namespace oopse { +namespace OpenMD { ZconstraintForceManager::ZconstraintForceManager(SimInfo* info): ForceManager(info), infiniteTime(1e31) { currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); Globals* simParam = info_->getSimParams(); @@ -77,7 +77,7 @@ namespace oopse { zconsTol_ = 0.01; sprintf(painCave.errMsg, "ZConstraint Warning: Tolerance for z-constraint method is not specified.\n" - "\tOOPSE will use a default value of %f.\n" + "\tOpenMD will use a default value of %f.\n" "\tTo set the tolerance, use the zconsTol variable.\n", zconsTol_); painCave.isFatal = 0; @@ -118,7 +118,7 @@ namespace oopse { } else { targetTemp = 298.0; } - RealType zforceConstant = OOPSEConstant::kb * targetTemp / (halfOfLargestBox * halfOfLargestBox); + RealType zforceConstant = PhysicalConstants::kb * targetTemp / (halfOfLargestBox * halfOfLargestBox); int nZconstraints = simParam->getNZconsStamps(); std::vector stamp = simParam->getZconsStamps();