Public Member Functions
	SelectionManager (SimInfo *info)
void	addSelection (StuntDouble *sd)
void	addSelection (Bond *b)
void	addSelection (Bend *b)
void	addSelection (Torsion *t)
void	addSelection (Inversion *i)
void	addSelection (Molecule *m)
void	addSelectionSet (const SelectionSet &bs)
void	addBondSelectionSet (const SelectionSet &bs)
void	addBendSelectionSet (const SelectionSet &bs)
void	addTorsionSelectionSet (const SelectionSet &bs)
void	addInversionSelectionSet (const SelectionSet &bs)
void	addMoleculeSelectionSet (const SelectionSet &bs)
bool	isEmpty ()
void	setSelectionSet (const SelectionSet &bs)
void	setBondSelectionSet (const SelectionSet &bs)
void	setBendSelectionSet (const SelectionSet &bs)
void	setTorsionSelectionSet (const SelectionSet &bs)
void	setInversionSelectionSet (const SelectionSet &bs)
void	setMoleculeSelectionSet (const SelectionSet &bs)
std::vector< int >	getSelectionCounts ()
int	getSelectionCount ()
int	getBondSelectionCount ()
int	getBendSelectionCount ()
int	getTorsionSelectionCount ()
int	getInversionSelectionCount ()
int	getMoleculeSelectionCount ()
SelectionSet	getSelectionSet ()
void	setSelection (StuntDouble *sd)
void	setSelection (Bond *b)
void	setSelection (Bend *b)
void	setSelection (Torsion *t)
void	setSelection (Inversion *i)
void	setSelection (Molecule *m)
void	toggleSelection (StuntDouble *sd)
void	toggleSelection (Bond *b)
void	toggleSelection (Bend *b)
void	toggleSelection (Torsion *t)
void	toggleSelection (Inversion *i)
void	toggleSelection (Molecule *m)
void	toggleSelection ()
void	selectAll ()
void	clearSelection ()
SelectionManager	replaceRigidBodiesWithAtoms () const
SelectionManager	removeAtomsInRigidBodies () const
void	clearSelection (StuntDouble *sd)
void	clearSelection (Bond *b)
void	clearSelection (Bend *b)
void	clearSelection (Torsion *t)
void	clearSelection (Inversion *i)
void	clearSelection (Molecule *m)
bool	isGlobalIDSelected (int globalIndex)
bool	isSelected (StuntDouble *sd)
bool	isSelected (Bond *b)
bool	isSelected (Bend *b)
bool	isSelected (Torsion *t)
bool	isSelected (Inversion *i)
bool	isSelected (Molecule *m)
StuntDouble *	beginSelected (int &i)
	Finds the first selected StuntDouble in the selection.
StuntDouble *	nextSelected (int &i)
	Finds the next selected StuntDouble in the selection.
StuntDouble *	beginUnselected (int &i)
	Finds the first unselected StuntDouble.
StuntDouble *	nextUnselected (int &i)
	Finds the next unselected StuntDouble.
Bond *	beginSelectedBond (int &i)
	Finds the first selected Bond in the selection.
Bond *	nextSelectedBond (int &i)
	Finds the next selected Bond in the selection.
Bond *	beginUnselectedBond (int &i)
	Finds the first unselected Bond.
Bond *	nextUnselectedBond (int &i)
	Finds the next unselected Bond.
Bend *	beginSelectedBend (int &i)
	Finds the first selected Bend in the selection.
Bend *	nextSelectedBend (int &i)
	Finds the next selected Bend in the selection.
Bend *	beginUnselectedBend (int &i)
	Finds the first unselected Bend.
Bend *	nextUnselectedBend (int &i)
	Finds the next unselected Bend.
Torsion *	beginSelectedTorsion (int &i)
	Finds the first selected Torsion in the selection.
Torsion *	nextSelectedTorsion (int &i)
	Finds the next selected Torsion in the selection.
Torsion *	beginUnselectedTorsion (int &i)
	Finds the first unselected Torsion.
Torsion *	nextUnselectedTorsion (int &i)
	Finds the next unselected Torsion.
Inversion *	beginSelectedInversion (int &i)
	Finds the first selected Inversion in the selection.
Inversion *	nextSelectedInversion (int &i)
	Finds the next selected Inversion in the selection.
Inversion *	beginUnselectedInversion (int &i)
	Finds the first unselected Inversion.
Inversion *	nextUnselectedInversion (int &i)
	Finds the next unselected Inversion.
Molecule *	beginSelectedMolecule (int &i)
	Finds the first selected Molecule in the selection.
Molecule *	nextSelectedMolecule (int &i)
	Finds the next selected Molecule in the selection.
Molecule *	beginUnselectedMolecule (int &i)
	Finds the first unselected Molecule.
Molecule *	nextUnselectedMolecule (int &i)
	Finds the next unselected Molecule.
Molecule *	nthSelectedMolecule (int &n)
	Finds the n^th selected Molecule in the selection.
AtomTypeSet	getSelectedAtomTypes ()
	getSelectedAtomTypes
MoleculeStampSet	getSelectedMoleculeStamps ()
SelectionManager &	operator&= (const SelectionManager &sman)
SelectionManager &	operator\|= (const SelectionManager &sman)
SelectionManager &	operator^= (const SelectionManager &sman)
SelectionManager &	operator-= (const SelectionManager &sman)

Friends
SelectionManager	operator\| (const SelectionManager &sman1, const SelectionManager &sman2)
SelectionManager	operator& (const SelectionManager &sman1, const SelectionManager &sman2)
SelectionManager	operator^ (const SelectionManager &sman1, const SelectionManager &sman2)
SelectionManager	operator- (const SelectionManager &sman1, const SelectionManager &sman2)

Detailed Description

Definition at line 62 of file SelectionManager.hpp.

Constructor & Destructor Documentation

◆ SelectionManager()

OpenMD::SelectionManager::SelectionManager ( SimInfo * info )

Definition at line 57 of file SelectionManager.cpp.

Member Function Documentation

◆ addBendSelectionSet()

void OpenMD::SelectionManager::addBendSelectionSet ( const SelectionSet & bs )

inline

Definition at line 91 of file SelectionManager.hpp.

◆ addBondSelectionSet()

void OpenMD::SelectionManager::addBondSelectionSet ( const SelectionSet & bs )

inline

Definition at line 88 of file SelectionManager.hpp.

◆ addInversionSelectionSet()

void OpenMD::SelectionManager::addInversionSelectionSet ( const SelectionSet & bs )

inline

Definition at line 97 of file SelectionManager.hpp.

◆ addMoleculeSelectionSet()

void OpenMD::SelectionManager::addMoleculeSelectionSet ( const SelectionSet & bs )

inline

Definition at line 100 of file SelectionManager.hpp.

◆ addSelection() [1/6]

void OpenMD::SelectionManager::addSelection ( Bend * b )

inline

Definition at line 72 of file SelectionManager.hpp.

◆ addSelection() [2/6]

void OpenMD::SelectionManager::addSelection ( Bond * b )

inline

Definition at line 69 of file SelectionManager.hpp.

◆ addSelection() [3/6]

void OpenMD::SelectionManager::addSelection ( Inversion * i )

inline

Definition at line 78 of file SelectionManager.hpp.

◆ addSelection() [4/6]

void OpenMD::SelectionManager::addSelection ( Molecule * m )

inline

Definition at line 81 of file SelectionManager.hpp.

◆ addSelection() [5/6]

void OpenMD::SelectionManager::addSelection ( StuntDouble * sd )

inline

Definition at line 66 of file SelectionManager.hpp.

◆ addSelection() [6/6]

void OpenMD::SelectionManager::addSelection ( Torsion * t )

inline

Definition at line 75 of file SelectionManager.hpp.

◆ addSelectionSet()

void OpenMD::SelectionManager::addSelectionSet ( const SelectionSet & bs )

inline

Definition at line 85 of file SelectionManager.hpp.

◆ addTorsionSelectionSet()

void OpenMD::SelectionManager::addTorsionSelectionSet ( const SelectionSet & bs )

inline

Definition at line 94 of file SelectionManager.hpp.

◆ beginSelected()

StuntDouble * OpenMD::SelectionManager::beginSelected ( int & i )

Finds the first selected StuntDouble in the selection.

In parallel, this is the first selected StuntDouble that is the responsibility of the local processor, not the first StuntDouble in the global selection.

Returns: a pointer to the StuntDouble object, returns NULL if no StuntDouble was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 121 of file SelectionManager.cpp.

References beginSelected(), and OpenMD::STUNTDOUBLE.

Referenced by beginSelected().

◆ beginSelectedBend()

Bend * OpenMD::SelectionManager::beginSelectedBend ( int & i )

Finds the first selected Bend in the selection.

In parallel, this is the first selected Bend that is the responsibility of the local processor, not the first Bend in the global selection.

Returns: a pointer to the Bend object, returns NULL if no Bend was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 257 of file SelectionManager.cpp.

References beginSelectedBend(), and OpenMD::BEND.

Referenced by beginSelectedBend().

◆ beginSelectedBond()

Bond * OpenMD::SelectionManager::beginSelectedBond ( int & i )

Finds the first selected Bond in the selection.

In parallel, this is the first selected Bond that is the responsibility of the local processor, not the first Bond in the global selection.

Returns: a pointer to the Bond object, returns NULL if no Bond was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 189 of file SelectionManager.cpp.

References beginSelectedBond(), and OpenMD::BOND.

Referenced by beginSelectedBond().

◆ beginSelectedInversion()

Inversion * OpenMD::SelectionManager::beginSelectedInversion ( int & i )

Finds the first selected Inversion in the selection.

In parallel, this is the first selected Inversion that is the responsibility of the local processor, not the first Inversion in the global selection.

Returns: a pointer to the Inversion object, returns NULL if no Inversion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 393 of file SelectionManager.cpp.

References beginSelectedInversion(), and OpenMD::INVERSION.

Referenced by beginSelectedInversion().

◆ beginSelectedMolecule()

Molecule * OpenMD::SelectionManager::beginSelectedMolecule ( int & i )

Finds the first selected Molecule in the selection.

In parallel, this is the first selected Molecule that is the responsibility of the local processor, not the first Molecule in the global selection.

Returns: a pointer to the Molecule object, returns NULL if no Molecule was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 461 of file SelectionManager.cpp.

References beginSelectedMolecule(), and OpenMD::MOLECULE.

Referenced by beginSelectedMolecule().

◆ beginSelectedTorsion()

Torsion * OpenMD::SelectionManager::beginSelectedTorsion ( int & i )

Finds the first selected Torsion in the selection.

In parallel, this is the first selected Torsion that is the responsibility of the local processor, not the first Torsion in the global selection.

Returns: a pointer to the Torsion object, returns NULL if no Torsion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 325 of file SelectionManager.cpp.

References beginSelectedTorsion(), and OpenMD::TORSION.

Referenced by beginSelectedTorsion().

◆ beginUnselected()

StuntDouble * OpenMD::SelectionManager::beginUnselected ( int & i )

Finds the first unselected StuntDouble.

In parallel, this is the first unselected StuntDouble that is the responsibility of the local processor, not the first StuntDouble in the global unselected pool.

Returns: a pointer to the StuntDouble object, returns NULL if no StuntDouble was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 155 of file SelectionManager.cpp.

References beginUnselected(), and OpenMD::STUNTDOUBLE.

Referenced by beginUnselected().

◆ beginUnselectedBend()

Bend * OpenMD::SelectionManager::beginUnselectedBend ( int & i )

Finds the first unselected Bend.

In parallel, this is the first unselected Bend that is the responsibility of the local processor, not the first Bend in the global unselected pool.

Returns: a pointer to the Bend object, returns NULL if no Bend was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 291 of file SelectionManager.cpp.

References beginUnselectedBend(), and OpenMD::BEND.

Referenced by beginUnselectedBend().

◆ beginUnselectedBond()

Bond * OpenMD::SelectionManager::beginUnselectedBond ( int & i )

Finds the first unselected Bond.

In parallel, this is the first unselected Bond that is the responsibility of the local processor, not the first Bond in the global unselected pool.

Returns: a pointer to the Bond object, returns NULL if no Bond was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 223 of file SelectionManager.cpp.

References beginUnselectedBond(), and OpenMD::BOND.

Referenced by beginUnselectedBond().

◆ beginUnselectedInversion()

Inversion * OpenMD::SelectionManager::beginUnselectedInversion ( int & i )

Finds the first unselected Inversion.

In parallel, this is the first unselected Inversion that is the responsibility of the local processor, not the first Inversion in the global unselected pool.

Returns: a pointer to the Inversion object, returns NULL if no Inversion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 427 of file SelectionManager.cpp.

References beginUnselectedInversion(), and OpenMD::INVERSION.

Referenced by beginUnselectedInversion().

◆ beginUnselectedMolecule()

Molecule * OpenMD::SelectionManager::beginUnselectedMolecule ( int & i )

Finds the first unselected Molecule.

In parallel, this is the first unselected Molecule that is the responsibility of the local processor, not the first Molecule in the global unselected pool.

Returns: a pointer to the Molecule object, returns NULL if no Molecule was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 495 of file SelectionManager.cpp.

References beginUnselectedMolecule(), and OpenMD::MOLECULE.

Referenced by beginUnselectedMolecule().

◆ beginUnselectedTorsion()

Torsion * OpenMD::SelectionManager::beginUnselectedTorsion ( int & i )

Finds the first unselected Torsion.

In parallel, this is the first unselected Torsion that is the responsibility of the local processor, not the first Torsion in the global unselected pool.

Returns: a pointer to the Torsion object, returns NULL if no Torsion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 359 of file SelectionManager.cpp.

References beginUnselectedTorsion(), and OpenMD::TORSION.

Referenced by beginUnselectedTorsion().

◆ clearSelection() [1/7]

void OpenMD::SelectionManager::clearSelection ( )

inline

Definition at line 221 of file SelectionManager.hpp.

◆ clearSelection() [2/7]

void OpenMD::SelectionManager::clearSelection ( Bend * b )

inline

Definition at line 235 of file SelectionManager.hpp.

◆ clearSelection() [3/7]

void OpenMD::SelectionManager::clearSelection ( Bond * b )

inline

Definition at line 232 of file SelectionManager.hpp.

◆ clearSelection() [4/7]

void OpenMD::SelectionManager::clearSelection ( Inversion * i )

inline

Definition at line 241 of file SelectionManager.hpp.

◆ clearSelection() [5/7]

void OpenMD::SelectionManager::clearSelection ( Molecule * m )

inline

Definition at line 244 of file SelectionManager.hpp.

◆ clearSelection() [6/7]

void OpenMD::SelectionManager::clearSelection ( StuntDouble * sd )

inline

Definition at line 229 of file SelectionManager.hpp.

◆ clearSelection() [7/7]

void OpenMD::SelectionManager::clearSelection ( Torsion * t )

inline

Definition at line 238 of file SelectionManager.hpp.

◆ getBendSelectionCount()

int OpenMD::SelectionManager::getBendSelectionCount ( )

inline

Definition at line 144 of file SelectionManager.hpp.

◆ getBondSelectionCount()

int OpenMD::SelectionManager::getBondSelectionCount ( )

inline

Definition at line 143 of file SelectionManager.hpp.

◆ getInversionSelectionCount()

int OpenMD::SelectionManager::getInversionSelectionCount ( )

inline

Definition at line 146 of file SelectionManager.hpp.

◆ getMoleculeSelectionCount()

int OpenMD::SelectionManager::getMoleculeSelectionCount ( )

inline

Definition at line 149 of file SelectionManager.hpp.

◆ getSelectedAtomTypes()

AtomTypeSet OpenMD::SelectionManager::getSelectedAtomTypes ( )

getSelectedAtomTypes

Returns an STL set of AtomType* that are actually selected. Must query all processors to assemble this information.

Definition at line 550 of file SelectionManager.cpp.

References OpenMD::Atom::getAtomType(), OpenMD::ForceField::getAtomType(), getSelectedAtomTypes(), and OpenMD::STUNTDOUBLE.

Referenced by getSelectedAtomTypes().

◆ getSelectedMoleculeStamps()

MoleculeStampSet OpenMD::SelectionManager::getSelectedMoleculeStamps ( )

Definition at line 626 of file SelectionManager.cpp.

◆ getSelectionCount()

int OpenMD::SelectionManager::getSelectionCount ( )

inline

Definition at line 142 of file SelectionManager.hpp.

◆ getSelectionCounts()

std::vector< int > OpenMD::SelectionManager::getSelectionCounts ( )

inline

Definition at line 134 of file SelectionManager.hpp.

◆ getSelectionSet()

SelectionSet OpenMD::SelectionManager::getSelectionSet ( )

inline

Definition at line 152 of file SelectionManager.hpp.

◆ getTorsionSelectionCount()

int OpenMD::SelectionManager::getTorsionSelectionCount ( )

inline

Definition at line 145 of file SelectionManager.hpp.

◆ isEmpty()

bool OpenMD::SelectionManager::isEmpty ( )

inline

Definition at line 104 of file SelectionManager.hpp.

◆ isGlobalIDSelected()

bool OpenMD::SelectionManager::isGlobalIDSelected ( int globalIndex )

inline

Definition at line 248 of file SelectionManager.hpp.

◆ isSelected() [1/6]

bool OpenMD::SelectionManager::isSelected ( Bend * b )

inline

Definition at line 255 of file SelectionManager.hpp.

◆ isSelected() [2/6]

bool OpenMD::SelectionManager::isSelected ( Bond * b )

inline

Definition at line 254 of file SelectionManager.hpp.

◆ isSelected() [3/6]

bool OpenMD::SelectionManager::isSelected ( Inversion * i )

inline

Definition at line 259 of file SelectionManager.hpp.

◆ isSelected() [4/6]

bool OpenMD::SelectionManager::isSelected ( Molecule * m )

inline

Definition at line 262 of file SelectionManager.hpp.

◆ isSelected() [5/6]

bool OpenMD::SelectionManager::isSelected ( StuntDouble * sd )

inline

Definition at line 251 of file SelectionManager.hpp.

◆ isSelected() [6/6]

bool OpenMD::SelectionManager::isSelected ( Torsion * t )

inline

Definition at line 256 of file SelectionManager.hpp.

◆ nextSelected()

StuntDouble * OpenMD::SelectionManager::nextSelected ( int & i )

Finds the next selected StuntDouble in the selection.

In parallel, this is the next selected StuntDouble that is the responsibility of the local processor, not the next StuntDouble in the global selection.

Returns: a pointer to the StuntDouble object, returns NULL if no StuntDouble was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 138 of file SelectionManager.cpp.

References nextSelected(), and OpenMD::STUNTDOUBLE.

Referenced by nextSelected().

◆ nextSelectedBend()

Bend * OpenMD::SelectionManager::nextSelectedBend ( int & i )

Finds the next selected Bend in the selection.

In parallel, this is the next selected Bend that is the responsibility of the local processor, not the next Bend in the global selection.

Returns: a pointer to the Bend object, returns NULL if no Bend was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 274 of file SelectionManager.cpp.

References OpenMD::BEND, and nextSelectedBend().

Referenced by nextSelectedBend().

◆ nextSelectedBond()

Bond * OpenMD::SelectionManager::nextSelectedBond ( int & i )

Finds the next selected Bond in the selection.

In parallel, this is the next selected Bond that is the responsibility of the local processor, not the next Bond in the global selection.

Returns: a pointer to the Bond object, returns NULL if no Bond was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 206 of file SelectionManager.cpp.

References OpenMD::BOND, and nextSelectedBond().

Referenced by nextSelectedBond().

◆ nextSelectedInversion()

Inversion * OpenMD::SelectionManager::nextSelectedInversion ( int & i )

Finds the next selected Inversion in the selection.

In parallel, this is the next selected Inversion that is the responsibility of the local processor, not the next Inversion in the global selection.

Returns: a pointer to the Inversion object, returns NULL if no Inversion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 410 of file SelectionManager.cpp.

References OpenMD::INVERSION, and nextSelectedInversion().

Referenced by nextSelectedInversion().

◆ nextSelectedMolecule()

Molecule * OpenMD::SelectionManager::nextSelectedMolecule ( int & i )

Finds the next selected Molecule in the selection.

In parallel, this is the next selected Molecule that is the responsibility of the local processor, not the next Molecule in the global selection.

Returns: a pointer to the Molecule object, returns NULL if no Molecule was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 478 of file SelectionManager.cpp.

References OpenMD::MOLECULE, and nextSelectedMolecule().

Referenced by nextSelectedMolecule().

◆ nextSelectedTorsion()

Torsion * OpenMD::SelectionManager::nextSelectedTorsion ( int & i )

Finds the next selected Torsion in the selection.

In parallel, this is the next selected Torsion that is the responsibility of the local processor, not the next Torsion in the global selection.

Returns: a pointer to the Torsion object, returns NULL if no Torsion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 342 of file SelectionManager.cpp.

References nextSelectedTorsion(), and OpenMD::TORSION.

Referenced by nextSelectedTorsion().

◆ nextUnselected()

StuntDouble * OpenMD::SelectionManager::nextUnselected ( int & i )

Finds the next unselected StuntDouble.

In parallel, this is the next unselected StuntDouble that is the responsibility of the local processor, not the next StuntDouble in the global unselected pool.

Returns: a pointer to the StuntDouble object, returns NULL if no StuntDouble was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 172 of file SelectionManager.cpp.

References nextUnselected(), and OpenMD::STUNTDOUBLE.

Referenced by nextUnselected().

◆ nextUnselectedBend()

Bend * OpenMD::SelectionManager::nextUnselectedBend ( int & i )

Finds the next unselected Bend.

In parallel, this is the next unselected Bend that is the responsibility of the local processor, not the next Bend in the global unselected pool.

Returns: a pointer to the Bend object, returns NULL if no Bend was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 308 of file SelectionManager.cpp.

References OpenMD::BEND, and nextUnselectedBend().

Referenced by nextUnselectedBend().

◆ nextUnselectedBond()

Bond * OpenMD::SelectionManager::nextUnselectedBond ( int & i )

Finds the next unselected Bond.

In parallel, this is the next unselected Bond that is the responsibility of the local processor, not the next Bond in the global unselected pool.

Returns: a pointer to the Bond object, returns NULL if no Bond was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 240 of file SelectionManager.cpp.

References OpenMD::BOND, and nextUnselectedBond().

Referenced by nextUnselectedBond().

◆ nextUnselectedInversion()

Inversion * OpenMD::SelectionManager::nextUnselectedInversion ( int & i )

Finds the next unselected Inversion.

In parallel, this is the next unselected Inversion that is the responsibility of the local processor, not the next Inversion in the global unselected pool.

Returns: a pointer to the Inversion object, returns NULL if no Inversion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 444 of file SelectionManager.cpp.

References OpenMD::INVERSION, and nextUnselectedInversion().

Referenced by nextUnselectedInversion().

◆ nextUnselectedMolecule()

Molecule * OpenMD::SelectionManager::nextUnselectedMolecule ( int & i )

Finds the next unselected Molecule.

In parallel, this is the next unselected Molecule that is the responsibility of the local processor, not the next Molecule in the global unselected pool.

Returns: a pointer to the Molecule object, returns NULL if no Molecule was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 512 of file SelectionManager.cpp.

References OpenMD::MOLECULE, and nextUnselectedMolecule().

Referenced by nextUnselectedMolecule().

◆ nextUnselectedTorsion()

Torsion * OpenMD::SelectionManager::nextUnselectedTorsion ( int & i )

Finds the next unselected Torsion.

In parallel, this is the next unselected Torsion that is the responsibility of the local processor, not the next Torsion in the global unselected pool.

Returns: a pointer to the Torsion object, returns NULL if no Torsion was found.

Parameters

i	iterator used to keep track of the selection

Definition at line 376 of file SelectionManager.cpp.

References nextUnselectedTorsion(), and OpenMD::TORSION.

Referenced by nextUnselectedTorsion().

◆ nthSelectedMolecule()

Molecule * OpenMD::SelectionManager::nthSelectedMolecule ( int & n )

Finds the n^th selected Molecule in the selection.

In parallel, if this molecule is not the responsibility of the local processor, a NULL is returned.

Returns: a pointer to the Molecule object, returns NULL if no Molecule was found.

Parameters

n	which molecule in the selection set to find

Definition at line 529 of file SelectionManager.cpp.

References OpenMD::MOLECULE, and nthSelectedMolecule().

Referenced by nthSelectedMolecule().

◆ operator&=()

SelectionManager & OpenMD::SelectionManager::operator&= ( const SelectionManager & sman )

inline

Definition at line 498 of file SelectionManager.hpp.

◆ operator-=()

SelectionManager & OpenMD::SelectionManager::operator-= ( const SelectionManager & sman )

inline

Definition at line 516 of file SelectionManager.hpp.

◆ operator^=()

SelectionManager & OpenMD::SelectionManager::operator^= ( const SelectionManager & sman )

inline

Definition at line 510 of file SelectionManager.hpp.

◆ operator|=()

SelectionManager & OpenMD::SelectionManager::operator|= ( const SelectionManager & sman )

inline

Definition at line 504 of file SelectionManager.hpp.

◆ removeAtomsInRigidBodies()

SelectionManager OpenMD::SelectionManager::removeAtomsInRigidBodies ( ) const

Definition at line 719 of file SelectionManager.cpp.

◆ replaceRigidBodiesWithAtoms()

SelectionManager OpenMD::SelectionManager::replaceRigidBodiesWithAtoms ( ) const

Definition at line 686 of file SelectionManager.cpp.

◆ selectAll()

void OpenMD::SelectionManager::selectAll ( )

inline

Definition at line 216 of file SelectionManager.hpp.

◆ setBendSelectionSet()

void OpenMD::SelectionManager::setBendSelectionSet ( const SelectionSet & bs )

inline

Definition at line 121 of file SelectionManager.hpp.

◆ setBondSelectionSet()

void OpenMD::SelectionManager::setBondSelectionSet ( const SelectionSet & bs )

inline

Definition at line 118 of file SelectionManager.hpp.

◆ setInversionSelectionSet()

void OpenMD::SelectionManager::setInversionSelectionSet ( const SelectionSet & bs )

inline

Definition at line 127 of file SelectionManager.hpp.

◆ setMoleculeSelectionSet()

void OpenMD::SelectionManager::setMoleculeSelectionSet ( const SelectionSet & bs )

inline

Definition at line 130 of file SelectionManager.hpp.

◆ setSelection() [1/6]

void OpenMD::SelectionManager::setSelection ( Bend * b )

inline

Definition at line 175 of file SelectionManager.hpp.

◆ setSelection() [2/6]

void OpenMD::SelectionManager::setSelection ( Bond * b )

inline

Definition at line 171 of file SelectionManager.hpp.

◆ setSelection() [3/6]

void OpenMD::SelectionManager::setSelection ( Inversion * i )

inline

Definition at line 183 of file SelectionManager.hpp.

◆ setSelection() [4/6]

void OpenMD::SelectionManager::setSelection ( Molecule * m )

inline

Definition at line 187 of file SelectionManager.hpp.

◆ setSelection() [5/6]

void OpenMD::SelectionManager::setSelection ( StuntDouble * sd )

inline

Definition at line 167 of file SelectionManager.hpp.

◆ setSelection() [6/6]

void OpenMD::SelectionManager::setSelection ( Torsion * t )

inline

Definition at line 179 of file SelectionManager.hpp.

◆ setSelectionSet()

void OpenMD::SelectionManager::setSelectionSet ( const SelectionSet & bs )

inline

Definition at line 110 of file SelectionManager.hpp.

◆ setTorsionSelectionSet()

void OpenMD::SelectionManager::setTorsionSelectionSet ( const SelectionSet & bs )

inline

Definition at line 124 of file SelectionManager.hpp.

◆ toggleSelection() [1/7]

void OpenMD::SelectionManager::toggleSelection ( )

inline

Definition at line 211 of file SelectionManager.hpp.

◆ toggleSelection() [2/7]

void OpenMD::SelectionManager::toggleSelection ( Bend * b )

inline

Definition at line 198 of file SelectionManager.hpp.

◆ toggleSelection() [3/7]

void OpenMD::SelectionManager::toggleSelection ( Bond * b )

inline

Definition at line 195 of file SelectionManager.hpp.

◆ toggleSelection() [4/7]

void OpenMD::SelectionManager::toggleSelection ( Inversion * i )

inline

Definition at line 204 of file SelectionManager.hpp.

◆ toggleSelection() [5/7]

void OpenMD::SelectionManager::toggleSelection ( Molecule * m )

inline

Definition at line 207 of file SelectionManager.hpp.

◆ toggleSelection() [6/7]

void OpenMD::SelectionManager::toggleSelection ( StuntDouble * sd )

inline

Definition at line 192 of file SelectionManager.hpp.

◆ toggleSelection() [7/7]

void OpenMD::SelectionManager::toggleSelection ( Torsion * t )

inline

Definition at line 201 of file SelectionManager.hpp.

◆ operator&

SelectionManager operator&	(	const SelectionManager &	sman1,
		const SelectionManager &	sman2 )

friend

Definition at line 752 of file SelectionManager.cpp.

◆ operator-

SelectionManager operator-	(	const SelectionManager &	sman1,
		const SelectionManager &	sman2 )

friend

Definition at line 766 of file SelectionManager.cpp.

◆ operator^

SelectionManager operator^	(	const SelectionManager &	sman1,
		const SelectionManager &	sman2 )

friend

Definition at line 759 of file SelectionManager.cpp.

◆ operator|

SelectionManager operator\|	(	const SelectionManager &	sman1,
		const SelectionManager &	sman2 )

friend

Definition at line 745 of file SelectionManager.cpp.

The documentation for this class was generated from the following files:

selection/SelectionManager.hpp
selection/SelectionManager.cpp

Public Member Functions

Friends

Detailed Description

Constructor & Destructor Documentation

◆ SelectionManager()

Member Function Documentation

◆ addBendSelectionSet()

◆ addBondSelectionSet()

◆ addInversionSelectionSet()

◆ addMoleculeSelectionSet()

◆ addSelection() [1/6]

◆ addSelection() [2/6]

◆ addSelection() [3/6]

◆ addSelection() [4/6]

◆ addSelection() [5/6]

◆ addSelection() [6/6]

◆ addSelectionSet()

◆ addTorsionSelectionSet()

◆ beginSelected()

◆ beginSelectedBend()

◆ beginSelectedBond()

◆ beginSelectedInversion()

◆ beginSelectedMolecule()

◆ beginSelectedTorsion()

◆ beginUnselected()

◆ beginUnselectedBend()

◆ beginUnselectedBond()

◆ beginUnselectedInversion()

◆ beginUnselectedMolecule()

◆ beginUnselectedTorsion()

◆ clearSelection() [1/7]

◆ clearSelection() [2/7]

◆ clearSelection() [3/7]

◆ clearSelection() [4/7]

◆ clearSelection() [5/7]

◆ clearSelection() [6/7]

◆ clearSelection() [7/7]

◆ getBendSelectionCount()

◆ getBondSelectionCount()

◆ getInversionSelectionCount()

◆ getMoleculeSelectionCount()

◆ getSelectedAtomTypes()

◆ getSelectedMoleculeStamps()

◆ getSelectionCount()

◆ getSelectionCounts()

◆ getSelectionSet()

◆ getTorsionSelectionCount()

◆ isEmpty()

◆ isGlobalIDSelected()

◆ isSelected() [1/6]

◆ isSelected() [2/6]

◆ isSelected() [3/6]

◆ isSelected() [4/6]

◆ isSelected() [5/6]

◆ isSelected() [6/6]

◆ nextSelected()

◆ nextSelectedBend()

◆ nextSelectedBond()

◆ nextSelectedInversion()

◆ nextSelectedMolecule()

◆ nextSelectedTorsion()

◆ nextUnselected()

◆ nextUnselectedBend()

◆ nextUnselectedBond()

◆ nextUnselectedInversion()

◆ nextUnselectedMolecule()

◆ nextUnselectedTorsion()

◆ nthSelectedMolecule()

◆ operator&=()

◆ operator-=()

◆ operator^=()

◆ operator|=()

◆ removeAtomsInRigidBodies()

◆ replaceRigidBodiesWithAtoms()

◆ selectAll()

◆ setBendSelectionSet()

◆ setBondSelectionSet()

◆ setInversionSelectionSet()

◆ setMoleculeSelectionSet()

◆ setSelection() [1/6]