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root/OpenMD/trunk/src/selection/SelectionManager.hpp
Revision: 1953
Committed: Thu Dec 5 18:19:26 2013 UTC (11 years, 4 months ago) by gezelter
File size: 10676 byte(s)
Log Message:
Rewrote much of selection module, added a bond correlation function

File Contents

# Content
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

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