| 6 |  | * redistribute this software in source and binary code form, provided | 
| 7 |  | * that the following conditions are met: | 
| 8 |  | * | 
| 9 | < | * 1. Acknowledgement of the program authors must be made in any | 
| 10 | < | *    publication of scientific results based in part on use of the | 
| 11 | < | *    program.  An acceptable form of acknowledgement is citation of | 
| 12 | < | *    the article in which the program was described (Matthew | 
| 13 | < | *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher | 
| 14 | < | *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented | 
| 15 | < | *    Parallel Simulation Engine for Molecular Dynamics," | 
| 16 | < | *    J. Comput. Chem. 26, pp. 252-271 (2005)) | 
| 17 | < | * | 
| 18 | < | * 2. Redistributions of source code must retain the above copyright | 
| 9 | > | * 1. Redistributions of source code must retain the above copyright | 
| 10 |  | *    notice, this list of conditions and the following disclaimer. | 
| 11 |  | * | 
| 12 | < | * 3. Redistributions in binary form must reproduce the above copyright | 
| 12 | > | * 2. Redistributions in binary form must reproduce the above copyright | 
| 13 |  | *    notice, this list of conditions and the following disclaimer in the | 
| 14 |  | *    documentation and/or other materials provided with the | 
| 15 |  | *    distribution. | 
| 28 |  | * arising out of the use of or inability to use software, even if the | 
| 29 |  | * University of Notre Dame has been advised of the possibility of | 
| 30 |  | * such damages. | 
| 31 | + | * | 
| 32 | + | * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your | 
| 33 | + | * research, please cite the appropriate papers when you publish your | 
| 34 | + | * work.  Good starting points are: | 
| 35 | + | * | 
| 36 | + | * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). | 
| 37 | + | * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). | 
| 38 | + | * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). | 
| 39 | + | * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 40 | + | * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | 
| 41 |  | */ | 
| 42 |  |  | 
| 43 |  | #ifndef SELECTION_SELECTIONMANAGER_HPP | 
| 44 |  | #define SELECTION_SELECTIONMANAGER_HPP | 
| 45 |  |  | 
| 46 | < | #include "utils/BitSet.hpp" | 
| 46 | > | #include "utils/OpenMDBitSet.hpp" | 
| 47 |  | #include "primitives/StuntDouble.hpp" | 
| 48 | < | namespace oopse { | 
| 48 | > | namespace OpenMD { | 
| 49 |  |  | 
| 50 | < | class SimInfo; | 
| 51 | < | /** | 
| 52 | < | * @class SelectionManager SelectionManager.hpp "selection/SelectionManager.hpp" | 
| 53 | < | * @brief | 
| 53 | < | */ | 
| 54 | < | class SelectionManager { | 
| 55 | < | public: | 
| 56 | < | SelectionManager(SimInfo* info); | 
| 50 | > | class SimInfo; | 
| 51 | > | class SelectionManager { | 
| 52 | > | public: | 
| 53 | > | SelectionManager(SimInfo* info); | 
| 54 |  |  | 
| 55 | < | void addSelection(StuntDouble* sd) { | 
| 56 | < | bsSelection_.setBitOn(sd->getGlobalIndex()); | 
| 57 | < | } | 
| 55 | > | void addSelection(StuntDouble* sd) { | 
| 56 | > | bsSelection_.setBitOn(sd->getGlobalIndex()); | 
| 57 | > | } | 
| 58 |  |  | 
| 59 | < | void addSelectionSet(const BitSet& bs) { | 
| 60 | < | bsSelection_ |= bs; | 
| 61 | < | } | 
| 59 | > | void addSelectionSet(const OpenMDBitSet& bs) { | 
| 60 | > | bsSelection_ |= bs; | 
| 61 | > | } | 
| 62 |  |  | 
| 63 | < | void setSelection(StuntDouble* sd) { | 
| 64 | < | bsSelection_.clearAll(); | 
| 65 | < | bsSelection_.setBitOn(sd->getGlobalIndex()); | 
| 66 | < | } | 
| 63 | > | void setSelection(StuntDouble* sd) { | 
| 64 | > | bsSelection_.clearAll(); | 
| 65 | > | bsSelection_.setBitOn(sd->getGlobalIndex()); | 
| 66 | > | } | 
| 67 |  |  | 
| 68 | < | void setSelectionSet(const BitSet& bs) { | 
| 69 | < | bsSelection_ = bs; | 
| 70 | < | } | 
| 68 | > | void setSelectionSet(const OpenMDBitSet& bs) { | 
| 69 | > | bsSelection_ = bs; | 
| 70 | > | } | 
| 71 |  |  | 
| 72 | < | void toggleSelection(StuntDouble* sd) { | 
| 73 | < | bsSelection_.flip(sd->getGlobalIndex()); | 
| 74 | < | } | 
| 72 | > | void toggleSelection(StuntDouble* sd) { | 
| 73 | > | bsSelection_.flip(sd->getGlobalIndex()); | 
| 74 | > | } | 
| 75 |  |  | 
| 76 | < | void toggleSelection() { | 
| 77 | < | bsSelection_.flip(); | 
| 78 | < | } | 
| 76 | > | void toggleSelection() { | 
| 77 | > | bsSelection_.flip(); | 
| 78 | > | } | 
| 79 |  |  | 
| 80 | < | void selectAll() { | 
| 81 | < | bsSelection_.setAll(); | 
| 82 | < | } | 
| 80 | > | void selectAll() { | 
| 81 | > | bsSelection_.setAll(); | 
| 82 | > | } | 
| 83 |  |  | 
| 84 | < | void clearSelection() { | 
| 85 | < | bsSelection_.clearAll(); | 
| 86 | < | } | 
| 84 | > | void clearSelection() { | 
| 85 | > | bsSelection_.clearAll(); | 
| 86 | > | } | 
| 87 |  |  | 
| 88 | < | void clearSelection(StuntDouble* sd) { | 
| 89 | < | bsSelection_.setBitOff(sd->getGlobalIndex()); | 
| 90 | < | } | 
| 88 | > | void clearSelection(StuntDouble* sd) { | 
| 89 | > | bsSelection_.setBitOff(sd->getGlobalIndex()); | 
| 90 | > | } | 
| 91 |  |  | 
| 92 | < | bool isSelected(StuntDouble* sd) { | 
| 93 | < | return bsSelection_[sd->getGlobalIndex()]; | 
| 94 | < | } | 
| 92 | > | bool isSelected(StuntDouble* sd) { | 
| 93 | > | return bsSelection_[sd->getGlobalIndex()]; | 
| 94 | > | } | 
| 95 |  |  | 
| 96 | < | bool isEmpty() { | 
| 97 | < | return bsSelection_.none(); | 
| 98 | < | } | 
| 96 | > | bool isEmpty() { | 
| 97 | > | return bsSelection_.none(); | 
| 98 | > | } | 
| 99 |  |  | 
| 100 | < | int getSelectionCount() { | 
| 101 | < | return bsSelection_.countBits(); | 
| 102 | < | } | 
| 100 | > | int getSelectionCount() { | 
| 101 | > | return bsSelection_.countBits(); | 
| 102 | > | } | 
| 103 |  |  | 
| 104 | < | BitSet getSelectionSet() { | 
| 105 | < | return bsSelection_; | 
| 106 | < | } | 
| 104 | > | OpenMDBitSet getSelectionSet() { | 
| 105 | > | return bsSelection_; | 
| 106 | > | } | 
| 107 |  |  | 
| 108 |  |  | 
| 109 | < | StuntDouble* beginSelected(int& i); | 
| 110 | < | StuntDouble* nextSelected(int& i); | 
| 109 | > | StuntDouble* beginSelected(int& i); | 
| 110 | > | StuntDouble* nextSelected(int& i); | 
| 111 |  |  | 
| 112 | < | StuntDouble* beginUnselected(int& i); | 
| 113 | < | StuntDouble* nextUnSelected(int& i); | 
| 112 | > | StuntDouble* beginUnselected(int& i); | 
| 113 | > | StuntDouble* nextUnSelected(int& i); | 
| 114 | > |  | 
| 115 | > | SelectionManager& operator&= (const SelectionManager &sman) { | 
| 116 | > | bsSelection_ &= sman.bsSelection_; | 
| 117 | > | return *this; | 
| 118 | > | } | 
| 119 |  |  | 
| 120 | < | private: | 
| 121 | < | SimInfo* info_; | 
| 122 | < | BitSet bsSelection_; | 
| 123 | < | std::vector<StuntDouble*> stuntdoubles_; | 
| 124 | < | }; | 
| 120 | > | SelectionManager& operator|= (const SelectionManager &sman) { | 
| 121 | > | bsSelection_ |= sman.bsSelection_; | 
| 122 | > | return *this; | 
| 123 | > | } | 
| 124 | > |  | 
| 125 | > | SelectionManager& operator^= (const SelectionManager &sman) { | 
| 126 | > | bsSelection_ ^= sman.bsSelection_; | 
| 127 | > | return *this; | 
| 128 | > | } | 
| 129 |  |  | 
| 130 | + | SelectionManager& operator-= (const SelectionManager &sman) { | 
| 131 | + | bsSelection_ -= sman.bsSelection_; | 
| 132 | + | return *this; | 
| 133 | + | } | 
| 134 | + |  | 
| 135 | + | friend SelectionManager operator| (const SelectionManager& sman1, const SelectionManager& sman2); | 
| 136 | + | friend SelectionManager operator& (const SelectionManager& sman1, const SelectionManager& sman2); | 
| 137 | + | friend SelectionManager operator^ (const SelectionManager& sman1, const SelectionManager& sman2); | 
| 138 | + | friend SelectionManager operator-(const SelectionManager& sman1, const SelectionManager& sman2); | 
| 139 | + |  | 
| 140 | + | private: | 
| 141 | + | SimInfo* info_; | 
| 142 | + | OpenMDBitSet bsSelection_; | 
| 143 | + | std::vector<StuntDouble*> stuntdoubles_; | 
| 144 | + | }; | 
| 145 | + |  | 
| 146 |  | } | 
| 147 |  | #endif |