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

Comparing trunk/src/selection/SelectionManager.hpp (file contents):
Revision 770 by tim, Fri Dec 2 15:38:03 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/OOPSEBitSet.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	+	namespace OpenMD {
54	+
55		class SimInfo;
50	–	/**
51	–	* @class SelectionManager SelectionManager.hpp "selection/SelectionManager.hpp"
52	–	* @brief
53	–	*/
56		class SelectionManager {
57		public:
58		SelectionManager(SimInfo* info);
59
60		void addSelection(StuntDouble* sd) {
61	<	bsSelection_.setBitOn(sd->getGlobalIndex());
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 OOPSEBitSet& bs) {
78	<	bsSelection_ |= bs;
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	<	bsSelection_.clearAll();
163	<	bsSelection_.setBitOn(sd->getGlobalIndex());
162	>	ss_.bitsets_[STUNTDOUBLE].clearAll();
163	>	ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex());
164		}
165	<
166	<	void setSelectionSet(const OOPSEBitSet& bs) {
167	<	bsSelection_ = bs;
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	<	bsSelection_.flip(sd->getGlobalIndex());
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	<	bsSelection_.flip();
199	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
200	>	ss_.bitsets_[i].flip();
201		}
202
203		void selectAll() {
204	<	bsSelection_.setAll();
204	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
205	>	ss_.bitsets_[i].setAll();
206		}
207
208		void clearSelection() {
209	<	bsSelection_.clearAll();
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());
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()];
230	>	return ss_.bitsets_[STUNTDOUBLE][sd->getGlobalIndex()];
231		}
232	<
233	<	bool isEmpty() {
100	<	return bsSelection_.none();
232	>	bool isSelected(Bond* b) {
233	>	return ss_.bitsets_[BOND][b->getGlobalIndex()];
234		}
235	<
236	<	int getSelectionCount() {
104	<	return bsSelection_.countBits();
235	>	bool isSelected(Bend* b) {
236	>	return ss_.bitsets_[BEND][b->getGlobalIndex()];
237		}
238	<
239	<	OOPSEBitSet getSelectionSet() {
108	<	return bsSelection_;
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
111	–
245		StuntDouble* beginSelected(int& i);
246		StuntDouble* nextSelected(int& i);
114	–
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	<	bsSelection_ &= sman.bsSelection_;
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	<	bsSelection_ |= sman.bsSelection_;
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	<	bsSelection_ ^= sman.bsSelection_;
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	<	bsSelection_ -= sman.bsSelection_;
289	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
290	>	ss_.bitsets_[i] -= sman.ss_.bitsets_[i];
291		return *this;
292		}
293
#	Line 142 | Line 298 | namespace oopse {
298
299		private:
300		SimInfo* info_;
301	<	OOPSEBitSet bsSelection_;
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		}

Comparing trunk/src/selection/SelectionManager.hpp (property svn:keywords):
Revision 770 by tim, Fri Dec 2 15:38:03 2005 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

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