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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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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. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 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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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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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). |
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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, 234107 (2008). |
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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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#ifndef SELECTION_SELECTIONMANAGER_HPP |
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#define SELECTION_SELECTIONMANAGER_HPP |
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#include "selection/SelectionSet.hpp" |
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#include "primitives/StuntDouble.hpp" |
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#include "primitives/Bond.hpp" |
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#include "primitives/Bend.hpp" |
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#include "primitives/Torsion.hpp" |
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#include "primitives/Inversion.hpp" |
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namespace OpenMD { |
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|
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class SimInfo; |
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class SelectionManager { |
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public: |
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SelectionManager(SimInfo* info); |
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|
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void addSelection(StuntDouble* sd) { |
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ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex()); |
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} |
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void addSelection(Bond* b) { |
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ss_.bitsets_[BOND].setBitOn(b->getGlobalIndex()); |
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} |
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void addSelection(Bend* b) { |
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ss_.bitsets_[BEND].setBitOn(b->getGlobalIndex()); |
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} |
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void addSelection(Torsion* t) { |
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ss_.bitsets_[TORSION].setBitOn(t->getGlobalIndex()); |
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} |
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void addSelection(Inversion* i) { |
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ss_.bitsets_[INVERSION].setBitOn(i->getGlobalIndex()); |
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} |
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void addSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[STUNTDOUBLE] |= bs.bitsets_[STUNTDOUBLE]; |
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} |
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void addBondSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[BOND] |= bs.bitsets_[BOND]; |
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} |
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void addBendSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[BEND] |= bs.bitsets_[BEND]; |
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} |
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void addTorsionSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[TORSION] |= bs.bitsets_[TORSION]; |
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} |
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void addInversionSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[INVERSION] |= bs.bitsets_[INVERSION]; |
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} |
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bool isEmpty() { |
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return ss_.bitsets_[STUNTDOUBLE].none() && ss_.bitsets_[BOND].none() |
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&& ss_.bitsets_[BEND].none() && ss_.bitsets_[TORSION].none() |
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&& ss_.bitsets_[INVERSION].none(); |
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} |
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void setSelectionSet(const SelectionSet& bs) { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i] = bs.bitsets_[i]; |
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} |
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//void setSelectionSet(const SelectionSet& bs) { |
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// ss_.bitsets_[STUNTDOUBLE] = bs.bitsets_[]; |
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//} |
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void setBondSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[BOND] = bs.bitsets_[BOND]; |
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} |
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void setBendSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[BEND] = bs.bitsets_[BEND]; |
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} |
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void setTorsionSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[TORSION] = bs.bitsets_[TORSION]; |
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} |
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void setInversionSelectionSet(const SelectionSet& bs) { |
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ss_.bitsets_[INVERSION] = bs.bitsets_[INVERSION]; |
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} |
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std::vector<int> getSelectionCounts() { |
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std::vector<int> counts(N_SELECTIONTYPES,0); |
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for (int i = 0; i < N_SELECTIONTYPES; i++) { |
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counts[i] = ss_.bitsets_[i].countBits(); |
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} |
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return counts; |
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} |
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int getSelectionCount() { |
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return ss_.bitsets_[STUNTDOUBLE].countBits(); |
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} |
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int getBondSelectionCount() { |
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return ss_.bitsets_[BOND].countBits(); |
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} |
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int getBendSelectionCount() { |
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return ss_.bitsets_[BEND].countBits(); |
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} |
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int getTorsionSelectionCount() { |
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return ss_.bitsets_[TORSION].countBits(); |
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} |
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int getInversionSelectionCount() { |
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return ss_.bitsets_[INVERSION].countBits(); |
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} |
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SelectionSet getSelectionSet() { |
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return ss_; |
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} |
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/* SelectionSet getBondSelectionSet() { |
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return ss_.bitsets_[BOND]; |
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} |
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SelectionSet getBendSelectionSet() { |
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return ss_.bitsets_[BEND]; |
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} |
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SelectionSet getTorsionSelectionSet() { |
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return ss_.bitsets_[TORSION]; |
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} |
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SelectionSet getInversionSelectionSet() { |
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return ss_.bitsets_[INVERSION]; |
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} |
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*/ |
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void setSelection(StuntDouble* sd) { |
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ss_.bitsets_[STUNTDOUBLE].clearAll(); |
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ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex()); |
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} |
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void setSelection(Bond* b) { |
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ss_.bitsets_[BOND].clearAll(); |
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ss_.bitsets_[BOND].setBitOn(b->getGlobalIndex()); |
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} |
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void setSelection(Bend* b) { |
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ss_.bitsets_[BEND].clearAll(); |
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ss_.bitsets_[BEND].setBitOn(b->getGlobalIndex()); |
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} |
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void setSelection(Torsion* t) { |
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ss_.bitsets_[TORSION].clearAll(); |
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ss_.bitsets_[TORSION].setBitOn(t->getGlobalIndex()); |
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} |
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void setSelection(Inversion* i) { |
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ss_.bitsets_[INVERSION].clearAll(); |
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ss_.bitsets_[INVERSION].setBitOn(i->getGlobalIndex()); |
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} |
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void toggleSelection(StuntDouble* sd) { |
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ss_.bitsets_[STUNTDOUBLE].flip(sd->getGlobalIndex()); |
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} |
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void toggleSelection(Bond* b) { |
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ss_.bitsets_[BOND].flip(b->getGlobalIndex()); |
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} |
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void toggleSelection(Bend* b) { |
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ss_.bitsets_[BEND].flip(b->getGlobalIndex()); |
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} |
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void toggleSelection(Torsion* t) { |
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ss_.bitsets_[TORSION].flip(t->getGlobalIndex()); |
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} |
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void toggleSelection(Inversion* i) { |
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ss_.bitsets_[INVERSION].flip(i->getGlobalIndex()); |
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} |
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void toggleSelection() { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i].flip(); |
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} |
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void selectAll() { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i].setAll(); |
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} |
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void clearSelection() { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i].clearAll(); |
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} |
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void clearSelection(StuntDouble* sd) { |
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ss_.bitsets_[STUNTDOUBLE].setBitOff(sd->getGlobalIndex()); |
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} |
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void clearSelection(Bond* b) { |
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ss_.bitsets_[BOND].setBitOff(b->getGlobalIndex()); |
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} |
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void clearSelection(Bend* b) { |
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ss_.bitsets_[BEND].setBitOff(b->getGlobalIndex()); |
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} |
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void clearSelection(Torsion* t) { |
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ss_.bitsets_[TORSION].setBitOff(t->getGlobalIndex()); |
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} |
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void clearSelection(Inversion* i) { |
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ss_.bitsets_[INVERSION].setBitOff(i->getGlobalIndex()); |
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} |
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bool isSelected(StuntDouble* sd) { |
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return ss_.bitsets_[STUNTDOUBLE][sd->getGlobalIndex()]; |
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} |
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bool isSelected(Bond* b) { |
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return ss_.bitsets_[BOND][b->getGlobalIndex()]; |
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} |
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bool isSelected(Bend* b) { |
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return ss_.bitsets_[BEND][b->getGlobalIndex()]; |
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} |
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bool isSelected(Torsion* t) { |
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return ss_.bitsets_[TORSION][t->getGlobalIndex()]; |
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} |
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bool isSelected(Inversion* i) { |
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return ss_.bitsets_[INVERSION][i->getGlobalIndex()]; |
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} |
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StuntDouble* beginSelected(int& i); |
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StuntDouble* nextSelected(int& i); |
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StuntDouble* beginUnselected(int& i); |
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StuntDouble* nextUnSelected(int& i); |
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Bond* beginSelectedBond(int& i); |
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Bond* nextSelectedBond(int& i); |
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Bond* beginUnselectedBond(int& i); |
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Bond* nextUnSelectedBond(int& i); |
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Bend* beginSelectedBend(int& i); |
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Bend* nextSelectedBend(int& i); |
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Bend* beginUnselectedBend(int& i); |
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Bend* nextUnSelectedBend(int& i); |
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Torsion* beginSelectedTorsion(int& i); |
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Torsion* nextSelectedTorsion(int& i); |
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Torsion* beginUnselectedTorsion(int& i); |
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Torsion* nextUnSelectedTorsion(int& i); |
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Inversion* beginSelectedInversion(int& i); |
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Inversion* nextSelectedInversion(int& i); |
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Inversion* beginUnselectedInversion(int& i); |
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Inversion* nextUnSelectedInversion(int& i); |
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SelectionManager& operator&= (const SelectionManager &sman) { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i] &= sman.ss_.bitsets_[i]; |
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return *this; |
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} |
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SelectionManager& operator|= (const SelectionManager &sman) { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i] |= sman.ss_.bitsets_[i]; |
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return *this; |
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} |
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SelectionManager& operator^= (const SelectionManager &sman) { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i] ^= sman.ss_.bitsets_[i]; |
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return *this; |
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} |
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SelectionManager& operator-= (const SelectionManager &sman) { |
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for (int i = 0; i < N_SELECTIONTYPES; i++) |
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ss_.bitsets_[i] -= sman.ss_.bitsets_[i]; |
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return *this; |
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} |
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|
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friend SelectionManager operator| (const SelectionManager& sman1, const SelectionManager& sman2); |
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friend SelectionManager operator& (const SelectionManager& sman1, const SelectionManager& sman2); |
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friend SelectionManager operator^ (const SelectionManager& sman1, const SelectionManager& sman2); |
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friend SelectionManager operator-(const SelectionManager& sman1, const SelectionManager& sman2); |
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private: |
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SimInfo* info_; |
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SelectionSet ss_; |
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std::vector<int> nObjects_; |
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std::vector<StuntDouble*> stuntdoubles_; |
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std::vector<Bond*> bonds_; |
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std::vector<Bend*> bends_; |
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std::vector<Torsion*> torsions_; |
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std::vector<Inversion*> inversions_; |
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}; |
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} |
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#endif |