--- trunk/src/utils/Utility.hpp 2006/05/17 21:51:42 963 +++ trunk/src/utils/Utility.hpp 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. @@ -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, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #ifndef UTILS_UTILITY_HPP @@ -46,35 +47,41 @@ #include "config.h" #include "utils/next_combination.hpp" -namespace oopse { +using namespace std; +namespace OpenMD { inline RealType roundMe( RealType x ){ return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 ); } /** * @brief iteratively replace the sequence with wild cards - * @return true if more combination sequence is avaliable, otherwise return true - * @param cont iterator container, if expect the whole series of combinations, pass an empty iterator - * container. The user should not modify this iterator container + * @return true if more combination sequence is avaliable, otherwise + * return true + * @param cont iterator container, if expect the whole series of + * combinations, pass an empty iterator container. The user should + * not modify this iterator container * @param sequence the whole sequence used to generate combination * @param result a possible combination sequence which is set on return * @param wildCard the wild card string. Its value is "X" by default - * @note since next_combination never returns an empty sequence, replaceWildCard will not generate - * one special combination, which is n identical wild cards (n is equal to the size of the passing sequence) + * @note since next_combination never returns an empty sequence, + * replaceWildCard will not generate one special combination, which + * is n identical wild cards (n is equal to the size of the passing + * sequence) * * @code - * std::vector sv; - * std::vector::iterator> sic; - * std::vector resultString; + * vector sv; + * vector::iterator> sic; + * vector resultString; * sv.push_back("H"); * sv.push_back("C"); * sv.push_back("N"); * while (replaceWithWildCard(sic, sv, resultString)) { - * for(std::vector::iterator i = resultString.begin(); i != resultString.end(); ++i) { - * std::cout << *i << "\t"; + * for(vector::iterator i = resultString.begin(); + * i != resultString.end(); ++i) { + * cout << *i << "\t"; * } - * std::cout << std::endl; + * cout << endl; * } * //output * //H X X @@ -86,8 +93,9 @@ namespace oopse { * //H C N * @endcode */ - bool replaceWithWildCard(std::vector::iterator>& cont, - std::vector& sequence, std::vector& result, const std::string& wildCard = "X"); + bool replaceWithWildCard(vector::iterator>& cont, + vector& sequence, vector& result, + const string& wildCard = "X"); } #endif