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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
10 |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
12 |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
9 |
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* 1. Redistributions of source code must retain the above copyright |
10 |
|
* notice, this list of conditions and the following disclaimer. |
11 |
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* |
12 |
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* 3. Redistributions in binary form must reproduce the above copyright |
12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#ifndef SELECTION_SELECTIONMANAGER_HPP |
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#define SELECTION_SELECTIONMANAGER_HPP |
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|
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< |
#include "utils/OOPSEBitSet.hpp" |
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#include "utils/OpenMDBitSet.hpp" |
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#include "primitives/StuntDouble.hpp" |
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namespace oopse { |
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> |
namespace OpenMD { |
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|
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class SimInfo; |
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– |
/** |
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* @class SelectionManager SelectionManager.hpp "selection/SelectionManager.hpp" |
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* @brief |
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*/ |
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class SelectionManager { |
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public: |
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SelectionManager(SimInfo* info); |
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bsSelection_.setBitOn(sd->getGlobalIndex()); |
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} |
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|
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void addSelectionSet(const OOPSEBitSet& bs) { |
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> |
void addSelectionSet(const OpenMDBitSet& bs) { |
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bsSelection_ |= bs; |
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} |
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|
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bsSelection_.setBitOn(sd->getGlobalIndex()); |
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} |
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|
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void setSelectionSet(const OOPSEBitSet& bs) { |
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> |
void setSelectionSet(const OpenMDBitSet& bs) { |
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bsSelection_ = bs; |
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} |
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|
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return bsSelection_.countBits(); |
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} |
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|
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OOPSEBitSet getSelectionSet() { |
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> |
OpenMDBitSet getSelectionSet() { |
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return bsSelection_; |
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} |
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|
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|
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private: |
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SimInfo* info_; |
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OOPSEBitSet bsSelection_; |
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> |
OpenMDBitSet bsSelection_; |
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std::vector<StuntDouble*> stuntdoubles_; |
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}; |
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|