| 1 | /* | 
| 2 | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | 
| 3 | * | 
| 4 | * The University of Notre Dame grants you ("Licensee") a | 
| 5 | * non-exclusive, royalty free, license to use, modify and | 
| 6 | * redistribute this software in source and binary code form, provided | 
| 7 | * that the following conditions are met: | 
| 8 | * | 
| 9 | * 1. Redistributions of source code must retain the above copyright | 
| 10 | *    notice, this list of conditions and the following disclaimer. | 
| 11 | * | 
| 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. | 
| 16 | * | 
| 17 | * This software is provided "AS IS," without a warranty of any | 
| 18 | * kind. All express or implied conditions, representations and | 
| 19 | * warranties, including any implied warranty of merchantability, | 
| 20 | * fitness for a particular purpose or non-infringement, are hereby | 
| 21 | * excluded.  The University of Notre Dame and its licensors shall not | 
| 22 | * be liable for any damages suffered by licensee as a result of | 
| 23 | * using, modifying or distributing the software or its | 
| 24 | * derivatives. In no event will the University of Notre Dame or its | 
| 25 | * licensors be liable for any lost revenue, profit or data, or for | 
| 26 | * direct, indirect, special, consequential, incidental or punitive | 
| 27 | * damages, however caused and regardless of the theory of liability, | 
| 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 "selection/SelectionSet.hpp" | 
| 47 | #include "primitives/StuntDouble.hpp" | 
| 48 | #include "primitives/Bond.hpp" | 
| 49 | #include "primitives/Bend.hpp" | 
| 50 | #include "primitives/Torsion.hpp" | 
| 51 | #include "primitives/Inversion.hpp" | 
| 52 |  | 
| 53 | namespace OpenMD { | 
| 54 |  | 
| 55 | class SimInfo; | 
| 56 | class SelectionManager { | 
| 57 | public: | 
| 58 | SelectionManager(SimInfo* info); | 
| 59 |  | 
| 60 | void addSelection(StuntDouble* sd) { | 
| 61 |  | 
| 62 | ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex()); | 
| 63 | } | 
| 64 | void addSelection(Bond* b) { | 
| 65 | ss_.bitsets_[BOND].setBitOn(b->getGlobalIndex()); | 
| 66 | } | 
| 67 | void addSelection(Bend* b) { | 
| 68 | ss_.bitsets_[BEND].setBitOn(b->getGlobalIndex()); | 
| 69 | } | 
| 70 | void addSelection(Torsion* t) { | 
| 71 | ss_.bitsets_[TORSION].setBitOn(t->getGlobalIndex()); | 
| 72 | } | 
| 73 | void addSelection(Inversion* i) { | 
| 74 | ss_.bitsets_[INVERSION].setBitOn(i->getGlobalIndex()); | 
| 75 | } | 
| 76 |  | 
| 77 | void addSelectionSet(const SelectionSet& bs) { | 
| 78 | ss_.bitsets_[STUNTDOUBLE] |= bs.bitsets_[STUNTDOUBLE]; | 
| 79 | } | 
| 80 | void addBondSelectionSet(const SelectionSet& bs) { | 
| 81 | ss_.bitsets_[BOND] |= bs.bitsets_[BOND]; | 
| 82 | } | 
| 83 | void addBendSelectionSet(const SelectionSet& bs) { | 
| 84 | ss_.bitsets_[BEND] |= bs.bitsets_[BEND]; | 
| 85 | } | 
| 86 | void addTorsionSelectionSet(const SelectionSet& bs) { | 
| 87 | ss_.bitsets_[TORSION] |= bs.bitsets_[TORSION]; | 
| 88 | } | 
| 89 | void addInversionSelectionSet(const SelectionSet& bs) { | 
| 90 | ss_.bitsets_[INVERSION] |= bs.bitsets_[INVERSION]; | 
| 91 | } | 
| 92 |  | 
| 93 | bool isEmpty() { | 
| 94 | return ss_.bitsets_[STUNTDOUBLE].none() && ss_.bitsets_[BOND].none() | 
| 95 | && ss_.bitsets_[BEND].none()  && ss_.bitsets_[TORSION].none() | 
| 96 | && ss_.bitsets_[INVERSION].none(); | 
| 97 | } | 
| 98 |  | 
| 99 | void setSelectionSet(const SelectionSet& bs) { | 
| 100 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 101 | ss_.bitsets_[i] = bs.bitsets_[i]; | 
| 102 | } | 
| 103 |  | 
| 104 | //void setSelectionSet(const SelectionSet& bs) { | 
| 105 | //  ss_.bitsets_[STUNTDOUBLE] = bs.bitsets_[]; | 
| 106 | //} | 
| 107 | void setBondSelectionSet(const SelectionSet& bs) { | 
| 108 | ss_.bitsets_[BOND] = bs.bitsets_[BOND]; | 
| 109 | } | 
| 110 | void setBendSelectionSet(const SelectionSet& bs) { | 
| 111 | ss_.bitsets_[BEND] = bs.bitsets_[BEND]; | 
| 112 | } | 
| 113 | void setTorsionSelectionSet(const SelectionSet& bs) { | 
| 114 | ss_.bitsets_[TORSION] = bs.bitsets_[TORSION]; | 
| 115 | } | 
| 116 | void setInversionSelectionSet(const SelectionSet& bs) { | 
| 117 | ss_.bitsets_[INVERSION] = bs.bitsets_[INVERSION]; | 
| 118 | } | 
| 119 |  | 
| 120 | std::vector<int> getSelectionCounts() { | 
| 121 | std::vector<int> counts(N_SELECTIONTYPES,0); | 
| 122 | for (int i = 0; i < N_SELECTIONTYPES; i++) { | 
| 123 | counts[i] = ss_.bitsets_[i].countBits(); | 
| 124 | } | 
| 125 | return counts; | 
| 126 | } | 
| 127 |  | 
| 128 | int getSelectionCount() { | 
| 129 | return ss_.bitsets_[STUNTDOUBLE].countBits(); | 
| 130 | } | 
| 131 | int getBondSelectionCount() { | 
| 132 | return ss_.bitsets_[BOND].countBits(); | 
| 133 | } | 
| 134 | int getBendSelectionCount() { | 
| 135 | return ss_.bitsets_[BEND].countBits(); | 
| 136 | } | 
| 137 | int getTorsionSelectionCount() { | 
| 138 | return ss_.bitsets_[TORSION].countBits(); | 
| 139 | } | 
| 140 | int getInversionSelectionCount() { | 
| 141 | return ss_.bitsets_[INVERSION].countBits(); | 
| 142 | } | 
| 143 |  | 
| 144 | SelectionSet getSelectionSet() { | 
| 145 | return ss_; | 
| 146 | } | 
| 147 | /*    SelectionSet getBondSelectionSet() { | 
| 148 | return ss_.bitsets_[BOND]; | 
| 149 | } | 
| 150 | SelectionSet getBendSelectionSet() { | 
| 151 | return ss_.bitsets_[BEND]; | 
| 152 | } | 
| 153 | SelectionSet getTorsionSelectionSet() { | 
| 154 | return ss_.bitsets_[TORSION]; | 
| 155 | } | 
| 156 | SelectionSet getInversionSelectionSet() { | 
| 157 | return ss_.bitsets_[INVERSION]; | 
| 158 | } | 
| 159 | */ | 
| 160 |  | 
| 161 | void setSelection(StuntDouble* sd) { | 
| 162 | ss_.bitsets_[STUNTDOUBLE].clearAll(); | 
| 163 | ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex()); | 
| 164 | } | 
| 165 | void setSelection(Bond* b) { | 
| 166 | ss_.bitsets_[BOND].clearAll(); | 
| 167 | ss_.bitsets_[BOND].setBitOn(b->getGlobalIndex()); | 
| 168 | } | 
| 169 | void setSelection(Bend* b) { | 
| 170 | ss_.bitsets_[BEND].clearAll(); | 
| 171 | ss_.bitsets_[BEND].setBitOn(b->getGlobalIndex()); | 
| 172 | } | 
| 173 | void setSelection(Torsion* t) { | 
| 174 | ss_.bitsets_[TORSION].clearAll(); | 
| 175 | ss_.bitsets_[TORSION].setBitOn(t->getGlobalIndex()); | 
| 176 | } | 
| 177 | void setSelection(Inversion* i) { | 
| 178 | ss_.bitsets_[INVERSION].clearAll(); | 
| 179 | ss_.bitsets_[INVERSION].setBitOn(i->getGlobalIndex()); | 
| 180 | } | 
| 181 |  | 
| 182 | void toggleSelection(StuntDouble* sd) { | 
| 183 | ss_.bitsets_[STUNTDOUBLE].flip(sd->getGlobalIndex()); | 
| 184 | } | 
| 185 | void toggleSelection(Bond* b) { | 
| 186 | ss_.bitsets_[BOND].flip(b->getGlobalIndex()); | 
| 187 | } | 
| 188 | void toggleSelection(Bend* b) { | 
| 189 | ss_.bitsets_[BEND].flip(b->getGlobalIndex()); | 
| 190 | } | 
| 191 | void toggleSelection(Torsion* t) { | 
| 192 | ss_.bitsets_[TORSION].flip(t->getGlobalIndex()); | 
| 193 | } | 
| 194 | void toggleSelection(Inversion* i) { | 
| 195 | ss_.bitsets_[INVERSION].flip(i->getGlobalIndex()); | 
| 196 | } | 
| 197 |  | 
| 198 | void toggleSelection() { | 
| 199 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 200 | ss_.bitsets_[i].flip(); | 
| 201 | } | 
| 202 |  | 
| 203 | void selectAll() { | 
| 204 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 205 | ss_.bitsets_[i].setAll(); | 
| 206 | } | 
| 207 |  | 
| 208 | void clearSelection() { | 
| 209 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 210 | ss_.bitsets_[i].clearAll(); | 
| 211 | } | 
| 212 |  | 
| 213 | void clearSelection(StuntDouble* sd) { | 
| 214 | ss_.bitsets_[STUNTDOUBLE].setBitOff(sd->getGlobalIndex()); | 
| 215 | } | 
| 216 | void clearSelection(Bond* b) { | 
| 217 | ss_.bitsets_[BOND].setBitOff(b->getGlobalIndex()); | 
| 218 | } | 
| 219 | void clearSelection(Bend* b) { | 
| 220 | ss_.bitsets_[BEND].setBitOff(b->getGlobalIndex()); | 
| 221 | } | 
| 222 | void clearSelection(Torsion* t) { | 
| 223 | ss_.bitsets_[TORSION].setBitOff(t->getGlobalIndex()); | 
| 224 | } | 
| 225 | void clearSelection(Inversion* i) { | 
| 226 | ss_.bitsets_[INVERSION].setBitOff(i->getGlobalIndex()); | 
| 227 | } | 
| 228 |  | 
| 229 | bool isSelected(StuntDouble* sd) { | 
| 230 | return ss_.bitsets_[STUNTDOUBLE][sd->getGlobalIndex()]; | 
| 231 | } | 
| 232 | bool isSelected(Bond* b) { | 
| 233 | return ss_.bitsets_[BOND][b->getGlobalIndex()]; | 
| 234 | } | 
| 235 | bool isSelected(Bend* b) { | 
| 236 | return ss_.bitsets_[BEND][b->getGlobalIndex()]; | 
| 237 | } | 
| 238 | bool isSelected(Torsion* t) { | 
| 239 | return ss_.bitsets_[TORSION][t->getGlobalIndex()]; | 
| 240 | } | 
| 241 | bool isSelected(Inversion* i) { | 
| 242 | return ss_.bitsets_[INVERSION][i->getGlobalIndex()]; | 
| 243 | } | 
| 244 |  | 
| 245 | StuntDouble* beginSelected(int& i); | 
| 246 | StuntDouble* nextSelected(int& i); | 
| 247 | StuntDouble* beginUnselected(int& i); | 
| 248 | StuntDouble* nextUnSelected(int& i); | 
| 249 |  | 
| 250 | Bond* beginSelectedBond(int& i); | 
| 251 | Bond* nextSelectedBond(int& i); | 
| 252 | Bond* beginUnselectedBond(int& i); | 
| 253 | Bond* nextUnSelectedBond(int& i); | 
| 254 |  | 
| 255 | Bend* beginSelectedBend(int& i); | 
| 256 | Bend* nextSelectedBend(int& i); | 
| 257 | Bend* beginUnselectedBend(int& i); | 
| 258 | Bend* nextUnSelectedBend(int& i); | 
| 259 |  | 
| 260 | Torsion* beginSelectedTorsion(int& i); | 
| 261 | Torsion* nextSelectedTorsion(int& i); | 
| 262 | Torsion* beginUnselectedTorsion(int& i); | 
| 263 | Torsion* nextUnSelectedTorsion(int& i); | 
| 264 |  | 
| 265 | Inversion* beginSelectedInversion(int& i); | 
| 266 | Inversion* nextSelectedInversion(int& i); | 
| 267 | Inversion* beginUnselectedInversion(int& i); | 
| 268 | Inversion* nextUnSelectedInversion(int& i); | 
| 269 |  | 
| 270 | SelectionManager& operator&= (const SelectionManager &sman) { | 
| 271 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 272 | ss_.bitsets_[i] &= sman.ss_.bitsets_[i]; | 
| 273 | return *this; | 
| 274 | } | 
| 275 |  | 
| 276 | SelectionManager& operator|= (const SelectionManager &sman) { | 
| 277 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 278 | ss_.bitsets_[i] |= sman.ss_.bitsets_[i]; | 
| 279 | return *this; | 
| 280 | } | 
| 281 |  | 
| 282 | SelectionManager& operator^= (const SelectionManager &sman) { | 
| 283 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 284 | ss_.bitsets_[i] ^= sman.ss_.bitsets_[i]; | 
| 285 | return *this; | 
| 286 | } | 
| 287 |  | 
| 288 | SelectionManager& operator-= (const SelectionManager &sman) { | 
| 289 | for (int i = 0; i < N_SELECTIONTYPES; i++) | 
| 290 | ss_.bitsets_[i] -= sman.ss_.bitsets_[i]; | 
| 291 | return *this; | 
| 292 | } | 
| 293 |  | 
| 294 | friend SelectionManager operator| (const SelectionManager& sman1, const SelectionManager& sman2); | 
| 295 | friend SelectionManager operator& (const SelectionManager& sman1, const SelectionManager& sman2); | 
| 296 | friend SelectionManager operator^ (const SelectionManager& sman1, const SelectionManager& sman2); | 
| 297 | friend SelectionManager operator-(const SelectionManager& sman1, const SelectionManager& sman2); | 
| 298 |  | 
| 299 | private: | 
| 300 | SimInfo* info_; | 
| 301 | SelectionSet ss_; | 
| 302 | std::vector<int> nObjects_; | 
| 303 | std::vector<StuntDouble*> stuntdoubles_; | 
| 304 | std::vector<Bond*> bonds_; | 
| 305 | std::vector<Bend*> bends_; | 
| 306 | std::vector<Torsion*> torsions_; | 
| 307 | std::vector<Inversion*> inversions_; | 
| 308 | }; | 
| 309 |  | 
| 310 | } | 
| 311 | #endif |