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root/OpenMD/trunk/src/selection/SelectionManager.hpp

Comparing trunk/src/selection/SelectionManager.hpp (file contents):
Revision 353 by tim, Wed Feb 16 19:36:30 2005 UTC vs.
Revision 2052 by gezelter, Fri Jan 9 19:06:35 2015 UTC

#	Line 6 | Line 6
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.
#	Line 37 | Line 28
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 "selection/SelectionSet.hpp"
47		#include "primitives/StuntDouble.hpp"
48	<	namespace oopse {
48	>	#include "primitives/Bond.hpp"
49	>	#include "primitives/Bend.hpp"
50	>	#include "primitives/Torsion.hpp"
51	>	#include "primitives/Inversion.hpp"
52	>	#include "primitives/Molecule.hpp"
53
54	<	class SimInfo;
50	<	/**
51	<	* @class SelectionManager SelectionManager.hpp "selection/SelectionManager.hpp"
52	<	* @brief
53	<	*/
54	<	class SelectionManager {
55	<	public:
56	<	SelectionManager(SimInfo* info);
54	>	namespace OpenMD {
55
56	<	void addSelection(StuntDouble* sd) {
57	<	bsSelection_.setBitOn(sd->getGlobalIndex());
58	<	}
59	<
62	<	void addSelectionSet(const BitSet& bs) {
63	<	bsSelection_ |= bs;
64	<	}
56	>	class SimInfo;
57	>	class SelectionManager {
58	>	public:
59	>	SelectionManager(SimInfo* info);
60
61	<	void setSelection(StuntDouble* sd) {
62	<	bsSelection_.clearAll();
63	<	bsSelection_.setBitOn(sd->getGlobalIndex());
64	<	}
61	>	void addSelection(StuntDouble* sd) {
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	>	void addSelection(Molecule* m) {
77	>	ss_.bitsets_[MOLECULE].setBitOn(m->getGlobalIndex());
78	>	}
79
80	<	void setSelectionSet(const BitSet& bs) {
81	<	bsSelection_ = bs;
82	<	}
80	>	void addSelectionSet(const SelectionSet& bs) {
81	>	ss_.bitsets_[STUNTDOUBLE] |= bs.bitsets_[STUNTDOUBLE];
82	>	}
83	>	void addBondSelectionSet(const SelectionSet& bs) {
84	>	ss_.bitsets_[BOND] |= bs.bitsets_[BOND];
85	>	}
86	>	void addBendSelectionSet(const SelectionSet& bs) {
87	>	ss_.bitsets_[BEND] |= bs.bitsets_[BEND];
88	>	}
89	>	void addTorsionSelectionSet(const SelectionSet& bs) {
90	>	ss_.bitsets_[TORSION] |= bs.bitsets_[TORSION];
91	>	}
92	>	void addInversionSelectionSet(const SelectionSet& bs) {
93	>	ss_.bitsets_[INVERSION] |= bs.bitsets_[INVERSION];
94	>	}
95	>	void addMoleculeSelectionSet(const SelectionSet& bs) {
96	>	ss_.bitsets_[MOLECULE] |= bs.bitsets_[MOLECULE];
97	>	}
98
99	<	void toggleSelection(StuntDouble* sd) {
100	<	bsSelection_.flip(sd->getGlobalIndex());
101	<	}
99	>	bool isEmpty() {
100	>	return ss_.bitsets_[STUNTDOUBLE].none() && ss_.bitsets_[BOND].none()
101	>	&& ss_.bitsets_[BEND].none()  && ss_.bitsets_[TORSION].none()
102	>	&& ss_.bitsets_[INVERSION].none() && ss_.bitsets_[MOLECULE].none();
103	>	}
104
105	<	void toggleSelection() {
106	<	bsSelection_.flip();
107	<	}
105	>	void setSelectionSet(const SelectionSet& bs) {
106	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
107	>	ss_.bitsets_[i] = bs.bitsets_[i];
108	>	}
109	>
110	>	//void setSelectionSet(const SelectionSet& bs) {
111	>	//  ss_.bitsets_[STUNTDOUBLE] = bs.bitsets_[];
112	>	//}
113	>	void setBondSelectionSet(const SelectionSet& bs) {
114	>	ss_.bitsets_[BOND] = bs.bitsets_[BOND];
115	>	}
116	>	void setBendSelectionSet(const SelectionSet& bs) {
117	>	ss_.bitsets_[BEND] = bs.bitsets_[BEND];
118	>	}
119	>	void setTorsionSelectionSet(const SelectionSet& bs) {
120	>	ss_.bitsets_[TORSION] = bs.bitsets_[TORSION];
121	>	}
122	>	void setInversionSelectionSet(const SelectionSet& bs) {
123	>	ss_.bitsets_[INVERSION] = bs.bitsets_[INVERSION];
124	>	}
125	>	void setMoleculeSelectionSet(const SelectionSet& bs) {
126	>	ss_.bitsets_[MOLECULE] = bs.bitsets_[MOLECULE];
127	>	}
128	>
129	>	std::vector<int> getSelectionCounts() {
130	>	std::vector<int> counts(N_SELECTIONTYPES,0);
131	>	for (int i = 0; i < N_SELECTIONTYPES; i++) {
132	>	counts[i] = ss_.bitsets_[i].countBits();
133	>	}
134	>	return counts;
135	>	}
136	>
137	>	int getSelectionCount() {
138	>	return ss_.bitsets_[STUNTDOUBLE].countBits();
139	>	}
140	>	int getBondSelectionCount() {
141	>	return ss_.bitsets_[BOND].countBits();
142	>	}
143	>	int getBendSelectionCount() {
144	>	return ss_.bitsets_[BEND].countBits();
145	>	}
146	>	int getTorsionSelectionCount() {
147	>	return ss_.bitsets_[TORSION].countBits();
148	>	}
149	>	int getInversionSelectionCount() {
150	>	return ss_.bitsets_[INVERSION].countBits();
151	>	}
152	>	int getMoleculeSelectionCount() {
153	>	return ss_.bitsets_[MOLECULE].countBits();
154	>	}
155	>
156	>	SelectionSet getSelectionSet() {
157	>	return ss_;
158	>	}
159	>	/*    SelectionSet getBondSelectionSet() {
160	>	return ss_.bitsets_[BOND];
161	>	}
162	>	SelectionSet getBendSelectionSet() {
163	>	return ss_.bitsets_[BEND];
164	>	}
165	>	SelectionSet getTorsionSelectionSet() {
166	>	return ss_.bitsets_[TORSION];
167	>	}
168	>	SelectionSet getInversionSelectionSet() {
169	>	return ss_.bitsets_[INVERSION];
170	>	}
171	>	*/
172	>
173	>	void setSelection(StuntDouble* sd) {
174	>	ss_.bitsets_[STUNTDOUBLE].clearAll();
175	>	ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex());
176	>	}
177	>	void setSelection(Bond* b) {
178	>	ss_.bitsets_[BOND].clearAll();
179	>	ss_.bitsets_[BOND].setBitOn(b->getGlobalIndex());
180	>	}
181	>	void setSelection(Bend* b) {
182	>	ss_.bitsets_[BEND].clearAll();
183	>	ss_.bitsets_[BEND].setBitOn(b->getGlobalIndex());
184	>	}
185	>	void setSelection(Torsion* t) {
186	>	ss_.bitsets_[TORSION].clearAll();
187	>	ss_.bitsets_[TORSION].setBitOn(t->getGlobalIndex());
188	>	}
189	>	void setSelection(Inversion* i) {
190	>	ss_.bitsets_[INVERSION].clearAll();
191	>	ss_.bitsets_[INVERSION].setBitOn(i->getGlobalIndex());
192	>	}
193	>	void setSelection(Molecule* m) {
194	>	ss_.bitsets_[MOLECULE].clearAll();
195	>	ss_.bitsets_[MOLECULE].setBitOn(m->getGlobalIndex());
196	>	}
197	>
198	>	void toggleSelection(StuntDouble* sd) {
199	>	ss_.bitsets_[STUNTDOUBLE].flip(sd->getGlobalIndex());
200	>	}
201	>	void toggleSelection(Bond* b) {
202	>	ss_.bitsets_[BOND].flip(b->getGlobalIndex());
203	>	}
204	>	void toggleSelection(Bend* b) {
205	>	ss_.bitsets_[BEND].flip(b->getGlobalIndex());
206	>	}
207	>	void toggleSelection(Torsion* t) {
208	>	ss_.bitsets_[TORSION].flip(t->getGlobalIndex());
209	>	}
210	>	void toggleSelection(Inversion* i) {
211	>	ss_.bitsets_[INVERSION].flip(i->getGlobalIndex());
212	>	}
213	>	void toggleSelection(Molecule* m) {
214	>	ss_.bitsets_[MOLECULE].flip(m->getGlobalIndex());
215	>	}
216	>
217	>	void toggleSelection() {
218	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
219	>	ss_.bitsets_[i].flip();
220	>	}
221
222	<	void selectAll() {
223	<	bsSelection_.setAll();
224	<	}
222	>	void selectAll() {
223	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
224	>	ss_.bitsets_[i].setAll();
225	>	}
226
227	<	void clearSelection() {
228	<	bsSelection_.clearAll();
229	<	}
227	>	void clearSelection() {
228	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
229	>	ss_.bitsets_[i].clearAll();
230	>	}
231
232	<	void clearSelection(StuntDouble* sd) {
233	<	bsSelection_.setBitOff(sd->getGlobalIndex());
234	<	}
232	>	void clearSelection(StuntDouble* sd) {
233	>	ss_.bitsets_[STUNTDOUBLE].setBitOff(sd->getGlobalIndex());
234	>	}
235	>	void clearSelection(Bond* b) {
236	>	ss_.bitsets_[BOND].setBitOff(b->getGlobalIndex());
237	>	}
238	>	void clearSelection(Bend* b) {
239	>	ss_.bitsets_[BEND].setBitOff(b->getGlobalIndex());
240	>	}
241	>	void clearSelection(Torsion* t) {
242	>	ss_.bitsets_[TORSION].setBitOff(t->getGlobalIndex());
243	>	}
244	>	void clearSelection(Inversion* i) {
245	>	ss_.bitsets_[INVERSION].setBitOff(i->getGlobalIndex());
246	>	}
247	>	void clearSelection(Molecule* m) {
248	>	ss_.bitsets_[MOLECULE].setBitOff(m->getGlobalIndex());
249	>	}
250
251	<	bool isSelected(StuntDouble* sd) {
252	<	return bsSelection_[sd->getGlobalIndex()];
253	<	}
251	>	bool isSelected(StuntDouble* sd) {
252	>	return ss_.bitsets_[STUNTDOUBLE][sd->getGlobalIndex()];
253	>	}
254	>	bool isSelected(Bond* b) {
255	>	return ss_.bitsets_[BOND][b->getGlobalIndex()];
256	>	}
257	>	bool isSelected(Bend* b) {
258	>	return ss_.bitsets_[BEND][b->getGlobalIndex()];
259	>	}
260	>	bool isSelected(Torsion* t) {
261	>	return ss_.bitsets_[TORSION][t->getGlobalIndex()];
262	>	}
263	>	bool isSelected(Inversion* i) {
264	>	return ss_.bitsets_[INVERSION][i->getGlobalIndex()];
265	>	}
266	>	bool isSelected(Molecule* m) {
267	>	return ss_.bitsets_[MOLECULE][m->getGlobalIndex()];
268	>	}
269
270	<	bool isEmpty() {
271	<	return bsSelection_.none();
272	<	}
270	>	StuntDouble* beginSelected(int& i);
271	>	StuntDouble* nextSelected(int& i);
272	>	StuntDouble* beginUnselected(int& i);
273	>	StuntDouble* nextUnSelected(int& i);
274
275	<	int getSelectionCount() {
276	<	return bsSelection_.countBits();
277	<	}
275	>	Bond* beginSelectedBond(int& i);
276	>	Bond* nextSelectedBond(int& i);
277	>	Bond* beginUnselectedBond(int& i);
278	>	Bond* nextUnSelectedBond(int& i);
279
280	<	BitSet getSelectionSet() {
281	<	return bsSelection_;
282	<	}
280	>	Bend* beginSelectedBend(int& i);
281	>	Bend* nextSelectedBend(int& i);
282	>	Bend* beginUnselectedBend(int& i);
283	>	Bend* nextUnSelectedBend(int& i);
284
285	+	Torsion* beginSelectedTorsion(int& i);
286	+	Torsion* nextSelectedTorsion(int& i);
287	+	Torsion* beginUnselectedTorsion(int& i);
288	+	Torsion* nextUnSelectedTorsion(int& i);
289
290	<	StuntDouble* beginSelected(int& i);
291	<	StuntDouble* nextSelected(int& i);
290	>	Inversion* beginSelectedInversion(int& i);
291	>	Inversion* nextSelectedInversion(int& i);
292	>	Inversion* beginUnselectedInversion(int& i);
293	>	Inversion* nextUnSelectedInversion(int& i);
294
295	<	StuntDouble* beginUnselected(int& i);
296	<	StuntDouble* nextUnSelected(int& i);
295	>	Molecule* beginSelectedMolecule(int& i);
296	>	Molecule* nextSelectedMolecule(int& i);
297	>	Molecule* beginUnselectedMolecule(int& i);
298	>	Molecule* nextUnSelectedMolecule(int& i);
299
300	<	SelectionManager& operator&= (const SelectionManager &sman) {
301	<	bsSelection_ &= sman.bsSelection_;
302	<	return *this;
303	<	}
300	>	SelectionManager& operator&= (const SelectionManager &sman) {
301	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
302	>	ss_.bitsets_[i] &= sman.ss_.bitsets_[i];
303	>	return *this;
304	>	}
305
306	<	SelectionManager& operator|= (const SelectionManager &sman) {
307	<	bsSelection_ |= sman.bsSelection_;
308	<	return *this;
309	<	}
306	>	SelectionManager& operator|= (const SelectionManager &sman) {
307	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
308	>	ss_.bitsets_[i] |= sman.ss_.bitsets_[i];
309	>	return *this;
310	>	}
311
312	<	SelectionManager& operator^= (const SelectionManager &sman) {
313	<	bsSelection_ ^= sman.bsSelection_;
314	<	return *this;
315	<	}
312	>	SelectionManager& operator^= (const SelectionManager &sman) {
313	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
314	>	ss_.bitsets_[i] ^= sman.ss_.bitsets_[i];
315	>	return *this;
316	>	}
317
318	<	SelectionManager& operator-= (const SelectionManager &sman) {
319	<	bsSelection_ -= sman.bsSelection_;
320	<	return *this;
321	<	}
318	>	SelectionManager& operator-= (const SelectionManager &sman) {
319	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
320	>	ss_.bitsets_[i] -= sman.ss_.bitsets_[i];
321	>	return *this;
322	>	}
323
324	<	friend SelectionManager operator| (const SelectionManager& sman1, const SelectionManager& sman2);
325	<	friend SelectionManager operator& (const SelectionManager& sman1, const SelectionManager& sman2);
326	<	friend SelectionManager operator^ (const SelectionManager& sman1, const SelectionManager& sman2);
327	<	friend SelectionManager operator-(const SelectionManager& sman1, const SelectionManager& sman2);
324	>	friend SelectionManager operator| (const SelectionManager& sman1, const SelectionManager& sman2);
325	>	friend SelectionManager operator& (const SelectionManager& sman1, const SelectionManager& sman2);
326	>	friend SelectionManager operator^ (const SelectionManager& sman1, const SelectionManager& sman2);
327	>	friend SelectionManager operator-(const SelectionManager& sman1, const SelectionManager& sman2);
328
329	<	private:
330	<	SimInfo* info_;
331	<	BitSet bsSelection_;
332	<	std::vector<StuntDouble*> stuntdoubles_;
333	<	};
329	>	private:
330	>	SimInfo* info_;
331	>	SelectionSet ss_;
332	>	std::vector<int> nObjects_;
333	>	std::vector<StuntDouble*> stuntdoubles_;
334	>	std::vector<Bond*> bonds_;
335	>	std::vector<Bend*> bends_;
336	>	std::vector<Torsion*> torsions_;
337	>	std::vector<Inversion*> inversions_;
338	>	std::vector<Molecule*> molecules_;
339	>	};
340
341		}
342		#endif

Comparing trunk/src/selection/SelectionManager.hpp (property svn:keywords):
Revision 353 by tim, Wed Feb 16 19:36:30 2005 UTC vs.
Revision 2052 by gezelter, Fri Jan 9 19:06:35 2015 UTC

#	Line 0 | Line 1
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