--- trunk/src/applications/staticProps/RhoZ.cpp 2008/06/30 17:53:42 1267 +++ trunk/src/applications/staticProps/RhoZ.cpp 2013/06/16 15:15:42 1879 @@ -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. @@ -38,13 +29,18 @@ * University of Notre Dame has been advised of the possibility of * such damages. * - * - * RhoZ.cpp - * OOPSE-2.0 - * + * 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). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * Created by Charles F. Vardeman II on 11/26/05. * @author Charles F. Vardeman II - * @version $Id: RhoZ.cpp,v 1.7 2008-06-30 17:53:42 gpuliti Exp $ + * @version $Id$ * */ @@ -56,7 +52,7 @@ #include "utils/simError.h" #include "io/DumpReader.hpp" #include "primitives/Molecule.hpp" -namespace oopse { +namespace OpenMD { RhoZ::RhoZ(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info), nZBins_(nzbins){ @@ -130,7 +126,7 @@ namespace oopse { //loop over the slices to calculate the densities for (i = 0; i < nZBins_; i++) { RealType totalMass = 0; - for (int k = 0; k < sliceSDLists_[i].size(); ++k) { + for (unsigned int k = 0; k < sliceSDLists_[i].size(); ++k) { totalMass += sliceSDLists_[i][k]->getMass(); } density_[i] += totalMass/sliceVolume; @@ -159,7 +155,7 @@ namespace oopse { rdfStream << "#nFrames:\t" << nProcessed_ << "\n"; rdfStream << "#selection: (" << selectionScript_ << ")\n"; rdfStream << "#z\tdensity\n"; - for (int i = 0; i < density_.size(); ++i) { + for (unsigned int i = 0; i < density_.size(); ++i) { RealType z = zAve * (i+0.5)/density_.size(); rdfStream << z << "\t" << 1.660535*density_[i]/nProcessed_ << "\n"; }