--- trunk/src/applications/staticProps/RadialDistrFunc.cpp 2005/05/26 22:45:00 543 +++ trunk/src/applications/staticProps/RadialDistrFunc.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 @@ -44,7 +44,7 @@ #include "RadialDistrFunc.hpp" #include "io/DumpReader.hpp" #include "primitives/Molecule.hpp" -namespace oopse { +namespace OpenMD { RadialDistrFunc::RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) : StaticAnalyser(info, filename), @@ -131,7 +131,6 @@ namespace oopse { //stage 3 are completely overlapping if (evaluator1_.isDynamic() || evaluator2_.isDynamic()) { - common_ = seleMan1_ & seleMan2_; sele1_minus_common_ = seleMan1_ - common_; sele2_minus_common_ = seleMan2_ - common_; @@ -139,14 +138,12 @@ namespace oopse { int nSelected2 = seleMan2_.getSelectionCount(); int nIntersect = common_.getSelectionCount(); - nPairs_ = nSelected1 * nSelected2 - (nIntersect +1) * nIntersect/2; + nPairs_ = nSelected1 * nSelected2 - (nIntersect +1) * nIntersect/2; } - processNonOverlapping(sele1_minus_common_, seleMan2_); processNonOverlapping(common_, sele2_minus_common_); processOverlapping(common_); - - + processHistogram(); }