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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 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/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	>	#include "primitives/Molecule.hpp"
53
54	+	namespace OpenMD {
55	+
56		class SimInfo;
50	–	/**
51	–	* @class SelectionManager SelectionManager.hpp "selection/SelectionManager.hpp"
52	–	* @brief
53	–	*/
57		class SelectionManager {
58		public:
59		SelectionManager(SimInfo* info);
60
61	<	void addSelection(StuntDouble* sd) {
62	<	bsSelection_.setBitOn(sd->getGlobalIndex());
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 addSelectionSet(const OOPSEBitSet& bs) {
81	<	bsSelection_ |= bs;
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	+	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 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	<	bsSelection_.clearAll();
175	<	bsSelection_.setBitOn(sd->getGlobalIndex());
174	>	ss_.bitsets_[STUNTDOUBLE].clearAll();
175	>	ss_.bitsets_[STUNTDOUBLE].setBitOn(sd->getGlobalIndex());
176		}
177	<
178	<	void setSelectionSet(const OOPSEBitSet& bs) {
179	<	bsSelection_ = bs;
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	<	bsSelection_.flip(sd->getGlobalIndex());
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	<	bsSelection_.flip();
218	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
219	>	ss_.bitsets_[i].flip();
220		}
221
222		void selectAll() {
223	<	bsSelection_.setAll();
223	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
224	>	ss_.bitsets_[i].setAll();
225		}
226
227		void clearSelection() {
228	<	bsSelection_.clearAll();
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());
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()];
252	>	return ss_.bitsets_[STUNTDOUBLE][sd->getGlobalIndex()];
253		}
254	<
255	<	bool isEmpty() {
100	<	return bsSelection_.none();
254	>	bool isSelected(Bond* b) {
255	>	return ss_.bitsets_[BOND][b->getGlobalIndex()];
256		}
257	<
258	<	int getSelectionCount() {
104	<	return bsSelection_.countBits();
257	>	bool isSelected(Bend* b) {
258	>	return ss_.bitsets_[BEND][b->getGlobalIndex()];
259		}
260	<
261	<	OOPSEBitSet getSelectionSet() {
108	<	return bsSelection_;
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
111	–
270		StuntDouble* beginSelected(int& i);
271		StuntDouble* nextSelected(int& i);
114	–
272		StuntDouble* beginUnselected(int& i);
273		StuntDouble* nextUnSelected(int& i);
274
275	+	Bond* beginSelectedBond(int& i);
276	+	Bond* nextSelectedBond(int& i);
277	+	Bond* beginUnselectedBond(int& i);
278	+	Bond* nextUnSelectedBond(int& i);
279	+
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	+	Inversion* beginSelectedInversion(int& i);
291	+	Inversion* nextSelectedInversion(int& i);
292	+	Inversion* beginUnselectedInversion(int& i);
293	+	Inversion* nextUnSelectedInversion(int& i);
294	+
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_;
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_;
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_;
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_;
319	>	for (int i = 0; i < N_SELECTIONTYPES; i++)
320	>	ss_.bitsets_[i] -= sman.ss_.bitsets_[i];
321		return *this;
322		}
323
#	Line 142 | Line 328 | namespace oopse {
328
329		private:
330		SimInfo* info_;
331	<	OOPSEBitSet bsSelection_;
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		}

Comparing trunk/src/selection/SelectionManager.hpp (property svn:keywords):
Revision 770 by tim, Fri Dec 2 15:38:03 2005 UTC vs.
Revision 2052 by gezelter, Fri Jan 9 19:06:35 2015 UTC

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