--- trunk/src/applications/staticProps/GofZ.cpp 2008/01/23 21:48:44 1221 +++ trunk/src/applications/staticProps/GofZ.cpp 2012/08/22 18:43:27 1785 @@ -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 +28,16 @@ * 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -44,7 +45,7 @@ #include "applications/staticProps/GofZ.hpp" #include "utils/simError.h" -namespace oopse { +namespace OpenMD { GofZ::GofZ(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins) : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins){ @@ -63,7 +64,7 @@ namespace oopse { std::fill(avgGofz_.begin(), avgGofz_.end(), 0.0); } - void GofZ::initalizeHistogram() { + void GofZ::initializeHistogram() { std::fill(histogram_.begin(), histogram_.end(), 0); } @@ -75,7 +76,7 @@ namespace oopse { RealType pairDensity = nPairs /volume * 2.0; RealType pairConstant = ( 2.0 * NumericConstant::PI * pairDensity ); - for(int i = 0 ; i < histogram_.size(); ++i){ + for(unsigned int i = 0 ; i < histogram_.size(); ++i){ RealType zLower = i * deltaZ_; RealType zUpper = zLower + deltaZ_; @@ -120,7 +121,7 @@ namespace oopse { rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; rdfStream << "selection2: (" << selectionScript2_ << ")\n"; rdfStream << "#r\tcorrValue\n"; - for (int i = 0; i < avgGofz_.size(); ++i) { + for (unsigned int i = 0; i < avgGofz_.size(); ++i) { RealType z = deltaZ_ * (i + 0.5); rdfStream << z << "\t" << avgGofz_[i]/nProcessed_ << "\n"; }