OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::SelectionManager Class Reference

#include <SelectionManager.hpp>

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 ()
 
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)
 
StuntDoublebeginSelected (int &i)
 
StuntDoublenextSelected (int &i)
 
StuntDoublebeginUnselected (int &i)
 
StuntDoublenextUnselected (int &i)
 
BondbeginSelectedBond (int &i)
 
BondnextSelectedBond (int &i)
 
BondbeginUnselectedBond (int &i)
 
BondnextUnselectedBond (int &i)
 
BendbeginSelectedBend (int &i)
 
BendnextSelectedBend (int &i)
 
BendbeginUnselectedBend (int &i)
 
BendnextUnselectedBend (int &i)
 
TorsionbeginSelectedTorsion (int &i)
 
TorsionnextSelectedTorsion (int &i)
 
TorsionbeginUnselectedTorsion (int &i)
 
TorsionnextUnselectedTorsion (int &i)
 
InversionbeginSelectedInversion (int &i)
 
InversionnextSelectedInversion (int &i)
 
InversionbeginUnselectedInversion (int &i)
 
InversionnextUnselectedInversion (int &i)
 
MoleculebeginSelectedMolecule (int &i)
 
MoleculenextSelectedMolecule (int &i)
 
MoleculebeginUnselectedMolecule (int &i)
 
MoleculenextUnselectedMolecule (int &i)
 
SelectionManageroperator &= (const SelectionManager &sman)
 
SelectionManageroperator|= (const SelectionManager &sman)
 
SelectionManageroperator^= (const SelectionManager &sman)
 
SelectionManageroperator-= (const SelectionManager &sman)
 

Private Attributes

SimInfoinfo_
 
SelectionSet ss_
 
std::vector< int > nObjects_
 
std::vector< StuntDouble * > stuntdoubles_
 
std::vector< Bond * > bonds_
 
std::vector< Bend * > bends_
 
std::vector< Torsion * > torsions_
 
std::vector< Inversion * > inversions_
 
std::vector< Molecule * > molecules_
 

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 57 of file SelectionManager.hpp.

Constructor & Destructor Documentation

◆ SelectionManager()

Member Function Documentation

◆ addBendSelectionSet()

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

Definition at line 86 of file SelectionManager.hpp.

References OpenMD::BEND, OpenMD::SelectionSet::bitsets_, and ss_.

◆ addBondSelectionSet()

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

Definition at line 83 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::BOND, and ss_.

◆ addInversionSelectionSet()

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

Definition at line 92 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, and ss_.

◆ addMoleculeSelectionSet()

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

Definition at line 95 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, and ss_.

◆ addSelection() [1/6]

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

◆ addSelection() [2/6]

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

◆ addSelection() [3/6]

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

◆ addSelection() [4/6]

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

◆ addSelection() [5/6]

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

◆ addSelection() [6/6]

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

◆ addSelectionSet()

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

Definition at line 80 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, ss_, and OpenMD::STUNTDOUBLE.

◆ addTorsionSelectionSet()

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

Definition at line 89 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, ss_, and OpenMD::TORSION.

◆ 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
iiterator used to keep track of the selection

Definition at line 109 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::STUNTDOUBLE, and stuntdoubles_.

Referenced by OpenMD::DensityPlot::calcNewOrigin(), OpenMD::RNEMD::collectData(), OpenMD::RCorrFuncZ::computeFrame(), OpenMD::DirectionalRCorrFunc::correlateFrames(), OpenMD::StressCorrFunc::correlateFrames(), OpenMD::ActionCorrFunc::correlateFrames(), OpenMD::LegendreCorrFunc::correlateFrames(), OpenMD::SelectionCorrFunc::correlateFrames(), OpenMD::ParticleTimeCorrFunc::correlateFrames(), OpenMD::COHZ::correlateFrames(), OpenMD::LegendreCorrFuncZ::correlateFrames(), OpenMD::CenterOfMass::doFrame(), OpenMD::ContactAngle2::doFrame(), OpenMD::GCNSeq::doFrame(), OpenMD::ContactAngle1::doFrame(), OpenMD::RNEMD::doNIVS(), OpenMD::RNEMD::doSwap(), OpenMD::RNEMD::doVSS(), OpenMD::RNEMD::getDividingArea(), OpenMD::GofXyz::initializeHistogram(), isSelected(), OpenMD::LipidTransVisitor::LipidTransVisitor(), OpenMD::PotDiff::PotDiff(), OpenMD::FreqFlucCorrFunc::preCorrelate(), OpenMD::DensityPlot::process(), OpenMD::RippleOP::process(), OpenMD::NanoLength::process(), OpenMD::MultipoleSum::process(), OpenMD::P2OrderParameter::process(), OpenMD::NitrileFrequencyMap::process(), OpenMD::RhoR::process(), OpenMD::AngleR::process(), OpenMD::PotDiff::process(), OpenMD::BOPofR::process(), OpenMD::SurfaceDiffusion::process(), OpenMD::NanoVolume::process(), OpenMD::RhoZ::process(), OpenMD::BondAngleDistribution::process(), OpenMD::pAngle::process(), OpenMD::CoordinationNumber::process(), OpenMD::Hxy::process(), OpenMD::TetrahedralityParamXYZ::process(), OpenMD::TetrahedralityParam::process(), OpenMD::TetrahedralityParamZ::process(), OpenMD::TetrahedralityParamDens::process(), OpenMD::BondOrderParameter::process(), OpenMD::RNEMDZ::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::SpatialStatistics::processFrame(), OpenMD::RNEMDRTheta::processFrame(), OpenMD::GofRAngle2::processNonOverlapping(), OpenMD::GofAngle2::processNonOverlapping(), OpenMD::GofRAngle::processNonOverlapping(), OpenMD::RadialDistrFunc::processNonOverlapping(), OpenMD::GofRAngle2::processOverlapping(), OpenMD::GofAngle2::processOverlapping(), OpenMD::GofRAngle::processOverlapping(), OpenMD::RadialDistrFunc::processOverlapping(), OpenMD::RestraintForceManager::RestraintForceManager(), OpenMD::RippleOP::RippleOP(), OpenMD::SCDElem::SCDElem(), OpenMD::TorForCorrFunc::validateSelection(), OpenMD::ForTorCorrFunc::validateSelection(), OpenMD::TorqueAutoCorrFunc::validateSelection(), OpenMD::DipoleCorrFunc::validateSelection(), OpenMD::MomAngMomCorrFunc::validateSelection(), OpenMD::LegendreCorrFunc::validateSelection(), OpenMD::COHZ::validateSelection(), OpenMD::LegendreCorrFuncZ::validateSelection(), and OpenMD::FreqFlucCorrFunc::validateSelection().

◆ 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
iiterator used to keep track of the selection

Definition at line 246 of file SelectionManager.cpp.

References OpenMD::BEND, bends_, OpenMD::SelectionSet::bitsets_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 177 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::BOND, bonds_, and ss_.

Referenced by OpenMD::BondCorrFunc::correlateFrames(), and isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 383 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, inversions_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 451 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, molecules_, and ss_.

Referenced by OpenMD::HBondJump::computeFrame(), isSelected(), OpenMD::HBondGeometric::process(), and OpenMD::TetrahedralityHBMatrix::process().

◆ 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
iiterator used to keep track of the selection

Definition at line 314 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::TORSION, and torsions_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 143 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::STUNTDOUBLE, and stuntdoubles_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 280 of file SelectionManager.cpp.

References OpenMD::BEND, bends_, OpenMD::SelectionSet::bitsets_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 211 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::BOND, bonds_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 417 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, inversions_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 485 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, molecules_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 348 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::TORSION, and torsions_.

Referenced by isSelected().

◆ clearSelection() [1/7]

void OpenMD::SelectionManager::clearSelection ( )
inline

◆ clearSelection() [2/7]

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

◆ clearSelection() [3/7]

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

◆ clearSelection() [4/7]

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

◆ clearSelection() [5/7]

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

◆ clearSelection() [6/7]

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

◆ clearSelection() [7/7]

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

◆ getBendSelectionCount()

int OpenMD::SelectionManager::getBendSelectionCount ( )
inline

Definition at line 143 of file SelectionManager.hpp.

References OpenMD::BEND, OpenMD::SelectionSet::bitsets_, and ss_.

◆ getBondSelectionCount()

int OpenMD::SelectionManager::getBondSelectionCount ( )
inline

◆ getInversionSelectionCount()

int OpenMD::SelectionManager::getInversionSelectionCount ( )
inline

Definition at line 149 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, and ss_.

◆ getMoleculeSelectionCount()

int OpenMD::SelectionManager::getMoleculeSelectionCount ( )
inline

Definition at line 152 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, and ss_.

◆ getSelectionCount()

◆ getSelectionCounts()

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

◆ getSelectionSet()

SelectionSet OpenMD::SelectionManager::getSelectionSet ( )
inline

Definition at line 156 of file SelectionManager.hpp.

References ss_.

◆ getTorsionSelectionCount()

int OpenMD::SelectionManager::getTorsionSelectionCount ( )
inline

Definition at line 146 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, ss_, and OpenMD::TORSION.

◆ isEmpty()

bool OpenMD::SelectionManager::isEmpty ( )
inline

◆ isGlobalIDSelected()

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

◆ isSelected() [1/6]

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

◆ isSelected() [2/6]

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

◆ isSelected() [3/6]

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

◆ isSelected() [4/6]

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

◆ isSelected() [5/6]

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

◆ isSelected() [6/6]

◆ 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
iiterator used to keep track of the selection

Definition at line 126 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::STUNTDOUBLE, and stuntdoubles_.

Referenced by OpenMD::DensityPlot::calcNewOrigin(), OpenMD::RNEMD::collectData(), OpenMD::RCorrFuncZ::computeFrame(), OpenMD::DirectionalRCorrFunc::correlateFrames(), OpenMD::StressCorrFunc::correlateFrames(), OpenMD::ActionCorrFunc::correlateFrames(), OpenMD::LegendreCorrFunc::correlateFrames(), OpenMD::SelectionCorrFunc::correlateFrames(), OpenMD::ParticleTimeCorrFunc::correlateFrames(), OpenMD::COHZ::correlateFrames(), OpenMD::LegendreCorrFuncZ::correlateFrames(), OpenMD::CenterOfMass::doFrame(), OpenMD::ContactAngle2::doFrame(), OpenMD::GCNSeq::doFrame(), OpenMD::ContactAngle1::doFrame(), OpenMD::RNEMD::doNIVS(), OpenMD::RNEMD::doSwap(), OpenMD::RNEMD::doVSS(), OpenMD::RNEMD::getDividingArea(), OpenMD::GofXyz::initializeHistogram(), isSelected(), OpenMD::PotDiff::PotDiff(), OpenMD::FreqFlucCorrFunc::preCorrelate(), OpenMD::DensityPlot::process(), OpenMD::RippleOP::process(), OpenMD::NanoLength::process(), OpenMD::MultipoleSum::process(), OpenMD::P2OrderParameter::process(), OpenMD::NitrileFrequencyMap::process(), OpenMD::RhoR::process(), OpenMD::AngleR::process(), OpenMD::PotDiff::process(), OpenMD::BOPofR::process(), OpenMD::SurfaceDiffusion::process(), OpenMD::NanoVolume::process(), OpenMD::RhoZ::process(), OpenMD::BondAngleDistribution::process(), OpenMD::pAngle::process(), OpenMD::CoordinationNumber::process(), OpenMD::Hxy::process(), OpenMD::TetrahedralityParamXYZ::process(), OpenMD::TetrahedralityParam::process(), OpenMD::TetrahedralityParamZ::process(), OpenMD::TetrahedralityParamDens::process(), OpenMD::BondOrderParameter::process(), OpenMD::RNEMDZ::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::SpatialStatistics::processFrame(), OpenMD::RNEMDRTheta::processFrame(), OpenMD::GofRAngle2::processNonOverlapping(), OpenMD::GofAngle2::processNonOverlapping(), OpenMD::GofRAngle::processNonOverlapping(), OpenMD::RadialDistrFunc::processNonOverlapping(), OpenMD::GofRAngle2::processOverlapping(), OpenMD::GofAngle2::processOverlapping(), OpenMD::GofRAngle::processOverlapping(), OpenMD::RadialDistrFunc::processOverlapping(), OpenMD::RestraintForceManager::RestraintForceManager(), OpenMD::RippleOP::RippleOP(), OpenMD::SCDElem::SCDElem(), OpenMD::TorForCorrFunc::validateSelection(), OpenMD::ForTorCorrFunc::validateSelection(), OpenMD::TorqueAutoCorrFunc::validateSelection(), OpenMD::DipoleCorrFunc::validateSelection(), OpenMD::MomAngMomCorrFunc::validateSelection(), OpenMD::LegendreCorrFunc::validateSelection(), OpenMD::LegendreCorrFuncZ::validateSelection(), OpenMD::COHZ::validateSelection(), and OpenMD::FreqFlucCorrFunc::validateSelection().

◆ 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
iiterator used to keep track of the selection

Definition at line 263 of file SelectionManager.cpp.

References OpenMD::BEND, bends_, OpenMD::SelectionSet::bitsets_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 194 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::BOND, bonds_, and ss_.

Referenced by OpenMD::BondCorrFunc::correlateFrames(), and isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 400 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, inversions_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 468 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, molecules_, and ss_.

Referenced by OpenMD::HBondJump::computeFrame(), isSelected(), OpenMD::HBondGeometric::process(), and OpenMD::TetrahedralityHBMatrix::process().

◆ 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
iiterator used to keep track of the selection

Definition at line 331 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::TORSION, and torsions_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 160 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::STUNTDOUBLE, and stuntdoubles_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 297 of file SelectionManager.cpp.

References OpenMD::BEND, bends_, OpenMD::SelectionSet::bitsets_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 228 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::BOND, bonds_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 434 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, inversions_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 502 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, molecules_, and ss_.

Referenced by isSelected().

◆ 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
iiterator used to keep track of the selection

Definition at line 365 of file SelectionManager.cpp.

References OpenMD::SelectionSet::bitsets_, ss_, OpenMD::TORSION, and torsions_.

Referenced by isSelected().

◆ operator &=()

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

◆ operator-=()

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

◆ operator^=()

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

◆ operator|=()

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

◆ selectAll()

void OpenMD::SelectionManager::selectAll ( )
inline

◆ setBendSelectionSet()

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

Definition at line 116 of file SelectionManager.hpp.

References OpenMD::BEND, OpenMD::SelectionSet::bitsets_, and ss_.

◆ setBondSelectionSet()

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

Definition at line 113 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::BOND, and ss_.

◆ setInversionSelectionSet()

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

Definition at line 122 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::INVERSION, and ss_.

◆ setMoleculeSelectionSet()

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

Definition at line 125 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::MOLECULE, and ss_.

◆ setSelection() [1/6]

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

◆ setSelection() [2/6]

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

◆ setSelection() [3/6]

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

◆ setSelection() [4/6]

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

◆ setSelection() [5/6]

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

◆ setSelection() [6/6]

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

◆ setSelectionSet()

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

Definition at line 105 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, OpenMD::N_SELECTIONTYPES, and ss_.

Referenced by OpenMD::AngleR::AngleR(), OpenMD::BondAngleDistribution::BondAngleDistribution(), OpenMD::BondOrderParameter::BondOrderParameter(), OpenMD::BOPofR::BOPofR(), OpenMD::RNEMD::collectData(), OpenMD::HBondJump::computeFrame(), OpenMD::RCorrFuncZ::computeFrame(), OpenMD::CoordinationNumber::CoordinationNumber(), OpenMD::TimeCorrFunc::correlateBlocks(), OpenMD::DensityPlot::DensityPlot(), OpenMD::CenterOfMass::doFrame(), OpenMD::ContactAngle2::doFrame(), OpenMD::ContactAngle1::doFrame(), OpenMD::RNEMD::doRNEMD(), OpenMD::SequentialAnalyzer::doSequence(), OpenMD::RNEMD::getDividingArea(), OpenMD::GofAngle2::GofAngle2(), OpenMD::GofRAngle::GofRAngle(), OpenMD::GofRAngle2::GofRAngle2(), OpenMD::GofXyz::GofXyz(), OpenMD::HBondGeometric::HBondGeometric(), OpenMD::Hxy::Hxy(), OpenMD::ForceManager::initialize(), OpenMD::GofXyz::initializeHistogram(), OpenMD::LipidTransVisitor::LipidTransVisitor(), OpenMD::MultipoleSum::MultipoleSum(), OpenMD::NanoLength::NanoLength(), OpenMD::NanoVolume::NanoVolume(), OpenMD::NitrileFrequencyMap::NitrileFrequencyMap(), OpenMD::ObjectCount::ObjectCount(), OpenMD::pAngle::pAngle(), OpenMD::PotDiff::PotDiff(), OpenMD::ForceManager::preCalculation(), OpenMD::DensityPlot::process(), OpenMD::ObjectCount::process(), OpenMD::NanoLength::process(), OpenMD::MultipoleSum::process(), OpenMD::P2OrderParameter::process(), OpenMD::NitrileFrequencyMap::process(), OpenMD::AngleR::process(), OpenMD::RhoR::process(), OpenMD::BOPofR::process(), OpenMD::PotDiff::process(), OpenMD::NanoVolume::process(), OpenMD::RadialDistrFunc::process(), OpenMD::RhoZ::process(), OpenMD::BondAngleDistribution::process(), OpenMD::pAngle::process(), OpenMD::HBondGeometric::process(), OpenMD::CoordinationNumber::process(), OpenMD::Hxy::process(), OpenMD::TetrahedralityHBMatrix::process(), OpenMD::TetrahedralityParamXYZ::process(), OpenMD::TetrahedralityParam::process(), OpenMD::TetrahedralityParamZ::process(), OpenMD::TetrahedralityParamDens::process(), OpenMD::BondOrderParameter::process(), OpenMD::RNEMDZ::processFrame(), OpenMD::SpatialStatistics::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::RNEMDRTheta::processFrame(), OpenMD::GofRAngle2::processNonOverlapping(), OpenMD::GofAngle2::processNonOverlapping(), OpenMD::GofRAngle::processNonOverlapping(), OpenMD::GofRAngle2::processOverlapping(), OpenMD::GofAngle2::processOverlapping(), OpenMD::GofRAngle::processOverlapping(), OpenMD::RadialDistrFunc::RadialDistrFunc(), OpenMD::RestraintForceManager::RestraintForceManager(), OpenMD::RhoR::RhoR(), OpenMD::RhoZ::RhoZ(), OpenMD::RippleOP::RippleOP(), OpenMD::RNEMD::RNEMD(), OpenMD::SCDElem::SCDElem(), OpenMD::SequentialAnalyzer::SequentialAnalyzer(), OpenMD::SpatialStatistics::SpatialStatistics(), OpenMD::SurfaceDiffusion::SurfaceDiffusion(), OpenMD::TetrahedralityHBMatrix::TetrahedralityHBMatrix(), OpenMD::TetrahedralityParam::TetrahedralityParam(), OpenMD::TetrahedralityParamDens::TetrahedralityParamDens(), OpenMD::TetrahedralityParamXYZ::TetrahedralityParamXYZ(), OpenMD::TetrahedralityParamZ::TetrahedralityParamZ(), OpenMD::TimeCorrFunc::TimeCorrFunc(), OpenMD::XYZVisitor::update(), and OpenMD::XYZVisitor::XYZVisitor().

◆ setTorsionSelectionSet()

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

Definition at line 119 of file SelectionManager.hpp.

References OpenMD::SelectionSet::bitsets_, ss_, and OpenMD::TORSION.

◆ toggleSelection() [1/7]

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

◆ toggleSelection() [2/7]

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

◆ toggleSelection() [3/7]

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

◆ toggleSelection() [4/7]

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

◆ toggleSelection() [5/7]

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

◆ toggleSelection() [6/7]

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

◆ toggleSelection() [7/7]

void OpenMD::SelectionManager::toggleSelection ( )
inline

Friends And Related Function Documentation

◆ operator &

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

Definition at line 526 of file SelectionManager.cpp.

◆ operator-

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

Definition at line 540 of file SelectionManager.cpp.

◆ operator^

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

Definition at line 533 of file SelectionManager.cpp.

◆ operator|

SelectionManager operator| ( const SelectionManager sman1,
const SelectionManager sman2 
)
friend

Definition at line 519 of file SelectionManager.cpp.

Member Data Documentation

◆ bends_

std::vector<Bend*> OpenMD::SelectionManager::bends_
private

◆ bonds_

std::vector<Bond*> OpenMD::SelectionManager::bonds_
private

◆ info_

SimInfo* OpenMD::SelectionManager::info_
private

Definition at line 507 of file SelectionManager.hpp.

Referenced by SelectionManager().

◆ inversions_

std::vector<Inversion*> OpenMD::SelectionManager::inversions_
private

◆ molecules_

std::vector<Molecule*> OpenMD::SelectionManager::molecules_
private

◆ nObjects_

std::vector<int> OpenMD::SelectionManager::nObjects_
private

Definition at line 509 of file SelectionManager.hpp.

Referenced by SelectionManager().

◆ ss_

◆ stuntdoubles_

std::vector<StuntDouble*> OpenMD::SelectionManager::stuntdoubles_
private

◆ torsions_

std::vector<Torsion*> OpenMD::SelectionManager::torsions_
private

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