--- trunk/src/utils/MoLocator.cpp 2006/05/17 21:51:42 963 +++ trunk/src/utils/MoLocator.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. @@ -37,6 +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). */ #include @@ -48,7 +48,7 @@ #include "utils/MoLocator.hpp" #include "types/AtomType.hpp" -namespace oopse { +namespace OpenMD { MoLocator::MoLocator( MoleculeStamp* theStamp, ForceField* theFF){ myStamp = theStamp; @@ -58,6 +58,7 @@ namespace oopse { } void MoLocator::placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol){ + Vector3d newCoor; Vector3d curRefCoor; RotMat3x3d rotMat = latVec2RotMat(ort); @@ -78,8 +79,8 @@ namespace oopse { newCoor = rotMat * refCoords[i]; newCoor += offset; - - integrableObject->setPos( newCoor); + + integrableObject->setPos(newCoor); integrableObject->setVel(V3Zero); if(integrableObject->isDirectional()){