stormm::restraints::ChemicalFeatures Member List

This is the complete list of members for stormm::restraints::ChemicalFeatures, including all inherited members.

bondIsInRing(int atom_i, int atom_j) const	stormm::restraints::ChemicalFeatures
bondIsInRing(int bond_index) const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph *ag_in=nullptr, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph &ag_in, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph *ag_in, const CoordinateFrameReader &cfr, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph *ag_in, const CoordinateFrame &cf, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph *ag_in, const PhaseSpace &ps, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph &ag_in, const CoordinateFrame &cf, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const AtomGraph &ag_in, const PhaseSpace &ps, MapRotatableGroups map_groups_in=MapRotatableGroups::NO, double temperature_in=300.0, StopWatch *timer_in=nullptr) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(const ChemicalFeatures &original)	stormm::restraints::ChemicalFeatures
ChemicalFeatures(ChemicalFeatures &&original) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
chiralitiesComputed() const	stormm::restraints::ChemicalFeatures
data(HybridTargetLevel tier=HybridTargetLevel::HOST) const	stormm::restraints::ChemicalFeatures
findChiralOrientations(const CoordinateFrameReader &cfr)	stormm::restraints::ChemicalFeatures
findRotatableBondGroups(StopWatch *timer=nullptr)	stormm::restraints::ChemicalFeatures
getAromaticGroupCount() const	stormm::restraints::ChemicalFeatures
getAromaticMask(int min_pi_electrons, int max_pi_electrons) const	stormm::restraints::ChemicalFeatures
getAtomChirality(int atom_index) const	stormm::restraints::ChemicalFeatures
getAtomChirality(int low_index, int high_index) const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getAtomChirality() const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getAtomCount() const	stormm::restraints::ChemicalFeatures
getBondOrders() const	stormm::restraints::ChemicalFeatures
getChiralArmBaseAtoms() const	stormm::restraints::ChemicalFeatures
getChiralCenterCount() const	stormm::restraints::ChemicalFeatures
getChiralCenters(ChiralOrientation direction=ChiralOrientation::NONE) const	stormm::restraints::ChemicalFeatures
getChiralInversionGroups() const	stormm::restraints::ChemicalFeatures
getChiralInversionMethods() const	stormm::restraints::ChemicalFeatures
getChiralInversionMethods(int index) const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getChiralityMask(ChiralOrientation direction) const	stormm::restraints::ChemicalFeatures
getCisTransBondCount() const	stormm::restraints::ChemicalFeatures
getCisTransIsomerizationGroups() const	stormm::restraints::ChemicalFeatures
getFormalCharges() const	stormm::restraints::ChemicalFeatures
getFreeElectrons(int atom_index) const	stormm::restraints::ChemicalFeatures
getFreeElectrons(int low_index, int high_index) const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getFreeElectrons() const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getFusedRingCount() const	stormm::restraints::ChemicalFeatures
getHydrogenBondAcceptorCount() const	stormm::restraints::ChemicalFeatures
getHydrogenBondAcceptorList() const	stormm::restraints::ChemicalFeatures
getHydrogenBondAcceptorMask() const	stormm::restraints::ChemicalFeatures
getHydrogenBondDonorCount() const	stormm::restraints::ChemicalFeatures
getHydrogenBondDonorList() const	stormm::restraints::ChemicalFeatures
getHydrogenBondDonorMask() const	stormm::restraints::ChemicalFeatures
getMutableRingCount() const	stormm::restraints::ChemicalFeatures
getPlanarAtomCount() const	stormm::restraints::ChemicalFeatures
getPolarHydrogenCount() const	stormm::restraints::ChemicalFeatures
getPolarHydrogenList() const	stormm::restraints::ChemicalFeatures
getPolarHydrogenMask() const	stormm::restraints::ChemicalFeatures
getRingCount() const	stormm::restraints::ChemicalFeatures
getRingInclusion(int atom_index) const	stormm::restraints::ChemicalFeatures
getRingInclusion(int low_index, int high_index) const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getRingInclusion() const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getRingMask(int min_ring_size, int max_ring_size) const	stormm::restraints::ChemicalFeatures
getRotatableBondCount() const	stormm::restraints::ChemicalFeatures
getRotatableBondGroups() const	stormm::restraints::ChemicalFeatures
getRotatableBondGroups(int cutoff, int mol_index=0) const (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
getSelfPointer() const	stormm::restraints::ChemicalFeatures
getTopologyPointer() const	stormm::restraints::ChemicalFeatures
getZeroKelvinBondOrders() const	stormm::restraints::ChemicalFeatures
getZeroKelvinFormalCharges() const	stormm::restraints::ChemicalFeatures
getZeroKelvinFreeElectrons() const	stormm::restraints::ChemicalFeatures
operator=(const ChemicalFeatures &other)	stormm::restraints::ChemicalFeatures
operator=(ChemicalFeatures &&other) (defined in stormm::restraints::ChemicalFeatures)	stormm::restraints::ChemicalFeatures
rotatableGroupsMapped() const	stormm::restraints::ChemicalFeatures