core::chemical::gasteiger::GasteigerAtomTypeData Member List

This is the complete list of members for core::chemical::gasteiger::GasteigerAtomTypeData, including all inherited members.

AdditiveAtomicPolarizability enum value	core::chemical::gasteiger::GasteigerAtomTypeData
atomic_orbitals_nonbinding_	core::chemical::gasteiger::GasteigerAtomTypeData	private
AtomicOrbitalTypes enum name	core::chemical::gasteiger::GasteigerAtomTypeData
AtomicOrbitalTypes_strings()	core::chemical::gasteiger::GasteigerAtomTypeData	static
calculate_stability_metric() const	core::chemical::gasteiger::GasteigerAtomTypeData
charge_	core::chemical::gasteiger::GasteigerAtomTypeData	private
Clone() const	core::chemical::gasteiger::GasteigerAtomTypeData
conjugated_	core::chemical::gasteiger::GasteigerAtomTypeData	private
CovalentRadiusAromaticBond enum value	core::chemical::gasteiger::GasteigerAtomTypeData
CovalentRadiusDoubleBond enum value	core::chemical::gasteiger::GasteigerAtomTypeData
CovalentRadiusSingleBond enum value	core::chemical::gasteiger::GasteigerAtomTypeData
CovalentRadiusTripleBond enum value	core::chemical::gasteiger::GasteigerAtomTypeData
difference_from(const GasteigerAtomTypeData &OTHER)	core::chemical::gasteiger::GasteigerAtomTypeData
Dx2y2 enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Dxy enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Dxz enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Dyz enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Dz2 enum value	core::chemical::gasteiger::GasteigerAtomTypeData
element_type_	core::chemical::gasteiger::GasteigerAtomTypeData	private
GasteigerAtomTypeData()	core::chemical::gasteiger::GasteigerAtomTypeData
GasteigerAtomTypeData(std::string const &NAME, const ElementOP &ELEMENT_TYPE, const HybridOrbitalType &HYBRIDIZATION, const core::Size &HYBRID_ORBITALS_IN_SIGMA_BONDS, const core::Size &HYBRID_ORBITALS_NONBINDING, std::set< AtomicOrbitalTypes > const &PI_ORBITALS_IN_BONDS, std::set< AtomicOrbitalTypes > const &ATOMIC_ORBITALS_NONBINDING, const core::Real &SIGMA_VALENCE_STATE_IONIZATION_POTENTIAL, const core::Real &SIGMA_VALENCE_STATE_ELECTRON_AFFINITY, const core::Real &PI_VALENCE_STATE_IONIZATION_POTENTIAL, const core::Real &PI_VALENCE_STATE_ELECTRON_AFFINITY, const core::Real &LONE_PAIR_IONIZATION_POTENTIAL, const core::Real &LONE_PAIR_ELECTRON_AFFINITY, const core::Real &ATOMIC_POLARIZABILITY)	core::chemical::gasteiger::GasteigerAtomTypeData
GasteigerAtomTypeData(std::string const &NAME, const std::string &ELEMENT, const HybridOrbitalType &HYBRIDIZATION, const core::Size &HYBRID_ORBITALS_IN_SIGMA_BONDS, const core::Size &HYBRID_ORBITALS_NONBINDING, std::set< AtomicOrbitalTypes > const &PI_ORBITALS_IN_BONDS, std::set< AtomicOrbitalTypes > const &ATOMIC_ORBITALS_NONBINDING, const core::Real &SIGMA_VALENCE_STATE_IONIZATION_POTENTIAL, const core::Real &SIGMA_VALENCE_STATE_ELECTRON_AFFINITY, const core::Real &PI_VALENCE_STATE_IONIZATION_POTENTIAL, const core::Real &PI_VALENCE_STATE_ELECTRON_AFFINITY, const core::Real &LONE_PAIR_IONIZATION_POTENTIAL, const core::Real &LONE_PAIR_ELECTRON_AFFINITY, const core::Real &ATOMIC_POLARIZABILITY, ElementSetCOP ele_set)	core::chemical::gasteiger::GasteigerAtomTypeData
GasteigerAtomTypeData(std::string const &NAME, ElementOP ELEMENT_TYPE, const short CHARGE)	core::chemical::gasteiger::GasteigerAtomTypeData
get_atom_type_property(const GasteigerAtomTypeData::Properties PROPERTY) const	core::chemical::gasteiger::GasteigerAtomTypeData
get_average_cation_pi_ip_to_neutral_ip_ratio()	core::chemical::gasteiger::GasteigerAtomTypeData	static
get_average_cation_sigma_ip_to_neutral_ip_ratio()	core::chemical::gasteiger::GasteigerAtomTypeData	static
get_average_ip_change_cation_to_neutral(const TypeDifference TYPE_DIFFERENCE) const	core::chemical::gasteiger::GasteigerAtomTypeData
get_average_ip_change_neutral_to_anion(const TypeDifference TYPE_DIFFERENCE) const	core::chemical::gasteiger::GasteigerAtomTypeData
get_average_neutral_pi_ip_to_anion_ip_ratio()	core::chemical::gasteiger::GasteigerAtomTypeData	static
get_average_neutral_sigma_ip_to_anion_ip_ratio()	core::chemical::gasteiger::GasteigerAtomTypeData	static
get_electron_affinity(const TypeDifference TYPE_DIFFERENCE) const	core::chemical::gasteiger::GasteigerAtomTypeData
get_electronegativity(const TypeDifference TYPE_DIFFERENCE) const	core::chemical::gasteiger::GasteigerAtomTypeData
get_element_type() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_formal_charge() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_hybrid_orbital_type() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_ionization_potential(const TypeDifference TYPE_DIFFERENCE) const	core::chemical::gasteiger::GasteigerAtomTypeData
get_maxE_contribution_to_pi_system() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_name() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_bonds() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_electrons_in_bonds() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_electrons_in_p_orbitals() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_hybrid_bonds() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_hybrid_lone_pairs() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_hybrid_orbitals() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_pi_orbitals() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_sigma_orbitals() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_unhybridized_lone_pairs() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_number_unhybridized_sigma_orbitals() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_orbital_E_neg_pos() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_pi_electron_contribution_type() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_stability_metric() const	core::chemical::gasteiger::GasteigerAtomTypeData
get_type_difference_name(const TypeDifference TYPE_DIFFERENCE)	core::chemical::gasteiger::GasteigerAtomTypeData	static
get_valence_electrons_sp() const	core::chemical::gasteiger::GasteigerAtomTypeData
GetPropertyName(const Properties PROPERTY)	core::chemical::gasteiger::GasteigerAtomTypeData	static
hybridization_	core::chemical::gasteiger::GasteigerAtomTypeData	private
HybridOrbitalType enum name	core::chemical::gasteiger::GasteigerAtomTypeData
initialize()	core::chemical::gasteiger::GasteigerAtomTypeData	private
is_conjugated() const	core::chemical::gasteiger::GasteigerAtomTypeData
is_gasteiger_atom_type() const	core::chemical::gasteiger::GasteigerAtomTypeData
is_gasteiger_type_	core::chemical::gasteiger::GasteigerAtomTypeData	private
LonePairElectronAffinity enum value	core::chemical::gasteiger::GasteigerAtomTypeData
LonePairElectronegativityMulliken enum value	core::chemical::gasteiger::GasteigerAtomTypeData
LonePairIonizationPotential enum value	core::chemical::gasteiger::GasteigerAtomTypeData
max_e_contribution_to_pi_system_	core::chemical::gasteiger::GasteigerAtomTypeData	private
name_	core::chemical::gasteiger::GasteigerAtomTypeData	private
None enum value	core::chemical::gasteiger::GasteigerAtomTypeData
number_bonds_	core::chemical::gasteiger::GasteigerAtomTypeData	private
number_electrons_in_bonds_	core::chemical::gasteiger::GasteigerAtomTypeData	private
number_hybrid_orbitals_nonbinding_	core::chemical::gasteiger::GasteigerAtomTypeData	private
number_hybrid_orbitals_sigma_binding_	core::chemical::gasteiger::GasteigerAtomTypeData	private
NumberBondingPOrbitals enum value	core::chemical::gasteiger::GasteigerAtomTypeData
NumberBondingSOrbitals enum value	core::chemical::gasteiger::GasteigerAtomTypeData
NumberHybridOrbitalType enum value	core::chemical::gasteiger::GasteigerAtomTypeData
NumberLonePairOrbitals enum value	core::chemical::gasteiger::GasteigerAtomTypeData
NumberOfAtomicOrbitalTypes enum value	core::chemical::gasteiger::GasteigerAtomTypeData
NumberOfProperties enum value	core::chemical::gasteiger::GasteigerAtomTypeData
NumberTypeDifferences enum value	core::chemical::gasteiger::GasteigerAtomTypeData
One enum value	core::chemical::gasteiger::GasteigerAtomTypeData
orbital_e_neg_pos_	core::chemical::gasteiger::GasteigerAtomTypeData	private
Other enum value	core::chemical::gasteiger::GasteigerAtomTypeData
pi_charge_to_en_inflection_	core::chemical::gasteiger::GasteigerAtomTypeData	private
pi_contribution_	core::chemical::gasteiger::GasteigerAtomTypeData	private
pi_orbitals_binding_	core::chemical::gasteiger::GasteigerAtomTypeData	private
PiContributionType enum name	core::chemical::gasteiger::GasteigerAtomTypeData
PiOrbitalElectronegativityMulliken enum value	core::chemical::gasteiger::GasteigerAtomTypeData
PiOrbitalElectronegativityPauling enum value	core::chemical::gasteiger::GasteigerAtomTypeData
PiValenceStateElectronAffinity enum value	core::chemical::gasteiger::GasteigerAtomTypeData
PiValenceStateIonizationPotential enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Properties enum name	core::chemical::gasteiger::GasteigerAtomTypeData
properties_	core::chemical::gasteiger::GasteigerAtomTypeData	private
Px enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Py enum value	core::chemical::gasteiger::GasteigerAtomTypeData
Pz enum value	core::chemical::gasteiger::GasteigerAtomTypeData
read(std::istream &ISTREAM, ElementSetCAP ele_set)	core::chemical::gasteiger::GasteigerAtomTypeData
S enum value	core::chemical::gasteiger::GasteigerAtomTypeData
set_property(const Properties DATA, const core::Real VALUE)	core::chemical::gasteiger::GasteigerAtomTypeData
sigma_charge_to_en_inflection_	core::chemical::gasteiger::GasteigerAtomTypeData	private
sigma_charge_to_lone_pair_en_inflection_	core::chemical::gasteiger::GasteigerAtomTypeData	private
SigmaOrbitalElectronegativityMulliken enum value	core::chemical::gasteiger::GasteigerAtomTypeData
SigmaOrbitalElectronegativityPauling enum value	core::chemical::gasteiger::GasteigerAtomTypeData
SigmaValenceStateElectronAffinity enum value	core::chemical::gasteiger::GasteigerAtomTypeData
SigmaValenceStateIonizationPotential enum value	core::chemical::gasteiger::GasteigerAtomTypeData
SP enum value	core::chemical::gasteiger::GasteigerAtomTypeData
SP2 enum value	core::chemical::gasteiger::GasteigerAtomTypeData
SP3 enum value	core::chemical::gasteiger::GasteigerAtomTypeData
stability_metric_	core::chemical::gasteiger::GasteigerAtomTypeData	private
Two enum value	core::chemical::gasteiger::GasteigerAtomTypeData
TypeDifference enum name	core::chemical::gasteiger::GasteigerAtomTypeData
Unhybridized enum value	core::chemical::gasteiger::GasteigerAtomTypeData
VdWaalsRadiusCSD enum value	core::chemical::gasteiger::GasteigerAtomTypeData
write(std::ostream &OSTREAM) const	core::chemical::gasteiger::GasteigerAtomTypeData
Zero enum value	core::chemical::gasteiger::GasteigerAtomTypeData
ZeroOrTwo enum value	core::chemical::gasteiger::GasteigerAtomTypeData
~GasteigerAtomTypeData() override	core::chemical::gasteiger::GasteigerAtomTypeData