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

Comparing trunk/src/selection/SelectionManager.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1801 by gezelter, Mon Oct 1 18:21:15 2012 UTC

#	Line 33 | Line 33
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, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
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, 24107 (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		#include "selection/SelectionManager.hpp"
#	Line 48 | Line 49 | namespace OpenMD {
49		int nStuntDoubles = info_->getNGlobalAtoms() + info_->getNGlobalRigidBodies();
50
51		bsSelection_.resize(nStuntDoubles);
52	<	stuntdoubles_.resize(nStuntDoubles);
52	>	stuntdoubles_.resize(nStuntDoubles, NULL);
53
54		SimInfo::MoleculeIterator mi;
55		Molecule* mol;
#	Line 56 | Line 57 | namespace OpenMD {
57		Atom* atom;
58		Molecule::RigidBodyIterator rbIter;
59		RigidBody* rb;
59	–
60
61	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
61	>	for (mol = info_->beginMolecule(mi); mol != NULL;
62	>	mol = info_->nextMolecule(mi)) {
63
64	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
64	>	for(atom = mol->beginAtom(ai); atom != NULL;
65	>	atom = mol->nextAtom(ai)) {
66		stuntdoubles_[atom->getGlobalIndex()] = atom;
67		}
68	<
69	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
68	>
69	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
70	>	rb = mol->nextRigidBody(rbIter)) {
71		stuntdoubles_[rb->getGlobalIndex()] = rb;
72	<	}
73	<
71	<	}
72	<
72	>	}
73	>	}
74		}
75
75	–
76		StuntDouble* SelectionManager::beginSelected(int& i) {
77		i = bsSelection_.firstOnBit();
78		return i == -1 ? NULL : stuntdoubles_[i];
79		}
80	+
81		StuntDouble* SelectionManager::nextSelected(int& i) {
82		i = bsSelection_.nextOnBit(i);
83		return i == -1 ? NULL : stuntdoubles_[i];
#	Line 86 | Line 87 | namespace OpenMD {
87		i = bsSelection_.firstOffBit();
88		return i == -1 ? NULL : stuntdoubles_[i];
89		}
90	+
91		StuntDouble* SelectionManager::nextUnSelected(int& i) {
92		i = bsSelection_.nextOffBit(i);
93		return i == -1 ? NULL : stuntdoubles_[i];
94		}
95
96	<
97	<	SelectionManager operator| (const SelectionManager& sman1, const SelectionManager& sman2) {
96	>	SelectionManager operator| (const SelectionManager& sman1,
97	>	const SelectionManager& sman2) {
98		SelectionManager result(sman1);
99		result |= sman2;
100		return result;
101		}
102	<	SelectionManager operator& (const SelectionManager& sman1, const SelectionManager& sman2) {
102	>
103	>	SelectionManager operator& (const SelectionManager& sman1,
104	>	const SelectionManager& sman2) {
105		SelectionManager result(sman1);
106		result &= sman2;
107		return result;
104	–
108		}
109	<	SelectionManager operator^ (const SelectionManager& sman1, const SelectionManager& sman2) {
109	>
110	>	SelectionManager operator^ (const SelectionManager& sman1,
111	>	const SelectionManager& sman2) {
112		SelectionManager result(sman1);
113		result ^= sman2;
114		return result;
110	–
115		}
116	<	SelectionManager operator-(const SelectionManager& sman1, const SelectionManager& sman2){
116	>
117	>	SelectionManager operator-(const SelectionManager& sman1,
118	>	const SelectionManager& sman2){
119		SelectionManager result(sman1);
120		result -= sman2;
121		return result;
116	–
122		}
123
124		}

Comparing trunk/src/selection/SelectionManager.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1801 by gezelter, Mon Oct 1 18:21:15 2012 UTC

#	Line 0 | Line 1
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