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

Comparing trunk/src/selection/SelectionManager.hpp (file contents):
Revision 288 by tim, Fri Feb 4 22:39:26 2005 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 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
53	<	/**
50	<	* @class SelectionManager SelectionManager.hpp "selection/SelectionManager.hpp"
51	<	* @brief
52	<	*/
53	<	class SelectionManager {
54	<	public:
55	<	SelectionManager(int size) {bsSelection_.resize(size);}
53	>	namespace OpenMD {
54
55	<	void addSelection(StuntDouble* sd) {
56	<	bsSelection_.setBitOn(sd->getGlobalIndex());
57	<	}
58	<
61	<	void addSelectionSet(const BitSet& bs) {
62	<	bsSelection_ |= bs;
63	<	}
55	>	class SimInfo;
56	>	class SelectionManager {
57	>	public:
58	>	SelectionManager(SimInfo* info);
59
60	<	void setSelection(StuntDouble* sd) {
61	<	bsSelection_.clearAll();
62	<	bsSelection_.setBitOn(sd->getGlobalIndex());
63	<	}
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 setSelectionSet(const BitSet& bs) {
78	<	bsSelection_ = bs;
79	<	}
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	<	void toggleSelection(StuntDouble* sd) {
94	<	bsSelection_.flip(sd->getGlobalIndex());
95	<	}
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 toggleSelection() {
100	<	bsSelection_.flip();
101	<	}
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	<	bsSelection_.setAll();
205	<	}
203	>	void selectAll() {
204	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
205	>	ss_.bitsets_[i].setAll();
206	>	}
207
208	<	void clearSelection() {
209	<	bsSelection_.clearAll();
210	<	}
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	<	bsSelection_.setBitOff(sd->getGlobalIndex());
215	<	}
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 bsSelection_[sd->getGlobalIndex()];
231	<	}
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	<	bool isEmpty() {
246	<	return bsSelection_.none();
247	<	}
245	>	StuntDouble* beginSelected(int& i);
246	>	StuntDouble* nextSelected(int& i);
247	>	StuntDouble* beginUnselected(int& i);
248	>	StuntDouble* nextUnSelected(int& i);
249
250	<	int getSelectionCount() {
251	<	return bsSelection_.countBits();
252	<	}
250	>	Bond* beginSelectedBond(int& i);
251	>	Bond* nextSelectedBond(int& i);
252	>	Bond* beginUnselectedBond(int& i);
253	>	Bond* nextUnSelectedBond(int& i);
254
255	<	BitSet getSelectionSet() {
256	<	return bsSelection_;
257	<	}
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	<	private:
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	<	BitSet bsSelection_;
283	<	};
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

Comparing trunk/src/selection/SelectionManager.hpp (property svn:keywords):
Revision 288 by tim, Fri Feb 4 22:39:26 2005 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

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