--- trunk/src/selection/NameFinder.hpp 2005/02/04 05:42:49 287 +++ branches/development/src/selection/NameFinder.hpp 2013/02/20 15:39:39 1850 @@ -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 SELECTION_NAMEFINDER_HPP #define SELECTION_NAMEFINDER_HPP @@ -44,37 +45,42 @@ #include #include #include "brains/SimInfo.hpp" -#include "utils/BitSet.hpp" -namespace oopse { +#include "utils/OpenMDBitSet.hpp" +namespace OpenMD { -class TreeNode{ - public: - ~TreeNode(); - std::string name; - BitSet bs; - std::map children; -}; + class TreeNode{ + public: + ~TreeNode(); + std::string name; + OpenMDBitSet bs; + std::map children; + }; -class NameFinder{ - public: - NameFinder(SimInfo* info); - ~NameFinder(); - bool match(const std::string& name, BitSet& bs); + class NameFinder{ + public: + NameFinder(SimInfo* info); + ~NameFinder(); + OpenMDBitSet match(const std::string& name); - private: - void loadNames(); - void matchMolecule(const std::string& molName, BitSet& bs); - void matchStuntDouble(const std::string& molName, const std::string& sdName, BitSet& bs); - void matchRigidAtoms(const std::string& molName, const std::string& rbName, const std::string& rbAtomName, BitSet& bs); + private: + void loadNames(); + void matchMolecule(const std::string& molName, OpenMDBitSet& bs); + void matchStuntDouble(const std::string& molName, const std::string& sdName, OpenMDBitSet& bs); + void matchRigidAtoms(const std::string& molName, const std::string& rbName, const std::string& rbAtomName, OpenMDBitSet& bs); - std::vector getMatchedChildren(TreeNode* node, const std::string& name); - bool isMatched(const std::string& str, const std::string& wildcard); + void matchInternalIndex(const std::string& name, int internalIndex, OpenMDBitSet& bs); - SimInfo* info_; - int nStuntDouble_; - TreeNode* root_; -}; + TreeNode* createNode(TreeNode* parent, const std::string& name); + std::vector getMatchedChildren(TreeNode* node, const std::string& name); + bool isMatched(const std::string& str, const std::string& wildcard); + bool isInteger(const std::string str); + SimInfo* info_; + int nStuntDouble_; + TreeNode* root_; + }; + + } #endif