- a
: TSimpleBox3< T >
- a0
: Constant
- a_
: HBondShiftProcessor
- a_i_
: ConjugateGradientMinimizer
- ABSOLUTE_TEMPERATURE
: ReissCavFreeEnergyProcessor::Default, ReissCavFreeEnergyProcessor::Option, PierottiCavFreeEnergyProcessor::Default, PierottiCavFreeEnergyProcessor::Option, PCMCavFreeEnergyProcessor::Default, PCMCavFreeEnergyProcessor::Option
- acceptor_list_
: HBondShiftProcessor
- add_hydrogens
: FragmentDB
- ALGORITHM_NAME
: RingPerceptionProcessor::Default, RingPerceptionProcessor::Option
- all_small_beers_
: RingPerceptionProcessor
- all_small_rings_
: RingPerceptionProcessor
- ALPHA
: PairExpInteractionEnergyProcessor::Default, PairExpInteractionEnergyProcessor::Option, RegularExpression
- alpha_
: DSN6File
- ALPHANUMERIC
: RegularExpression
- angle
: TQuaternion< T >
- argument
: ExpressionParser::SyntaxTree
- arom
: MMFF94AtomType
- aspec
: MMFF94AtomType
- ASSIGN_CHARGES
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- ASSIGN_TYPENAMES
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- ASSIGN_TYPES
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- atom
: CharmmEEF1::Data
- atom_
: SmartsParser::SPAtom
- atom_array
: FDPB
- atom_format_
: MOLFile
- attributes_changed_time_
: Atom
- AVERAGE_SECTION_NAME
: CreateSpectrumProcessor
- AVOGADRO
: Constant
- c
: Constant
- CAL_PER_JOULE
: Constant
- capacity_
: HashMap< Key, T >
- cell_scaling_
: DSN6File
- CHARACTER_CLASS__ASCII_ALPHA
: String
- CHARACTER_CLASS__ASCII_ALPHANUMERIC
: String
- CHARACTER_CLASS__ASCII_FLOAT
: String
- CHARACTER_CLASS__ASCII_LOWER
: String
- CHARACTER_CLASS__ASCII_NUMERIC
: String
- CHARACTER_CLASS__ASCII_UPPER
: String
- CHARACTER_CLASS__QUOTES
: String
- CHARACTER_CLASS__WHITESPACE
: String
- CHARGE_DISTRIBUTION
: FDPB::Default, FDPB::Option
- CHECK_AFTER_ITERATIONS
: FDPB::Default, FDPB::Option
- chi1
: Rotamer
- chi2
: Rotamer
- chi3
: Rotamer
- chi4
: Rotamer
- children
: ExpressionParser::SyntaxTree
- CHOOSE_MODEL
: PDBFile::Default, PDBFile::Option
- component_grouping_
: SmartsParser
- component_no_
: SmartsParser, SmartsParser::SPNode
- composite_iterator_
: CompositeIteratorTraits
- conformation_set_
: VIEW::DockingFinishedMessage, DockResult
- CONST
: SLICKScore::Default, SLICKScore::Option, SLICKEnergy::Default, SLICKEnergy::Option
- CONSTANT
: UhligCavFreeEnergyProcessor::Default, UhligCavFreeEnergyProcessor::Option
- constants_
: ParsedFunction< arg >
- corr_par_
: ShiftedLVMMMinimizer
- CORRECTION_PARAMETER
: ShiftedLVMMMinimizer::Option
- COULOMB
: FDPB::Boundary
- counts_format_
: MOLFile
- Cp_ref
: CharmmEEF1::Values
- crd
: MMFF94AtomType
- crystal_dimension_
: DSN6File
- curr_num_of_vect_pairs_
: StrangLBFGSMinimizer
- curr_number_of_cols_
: ShiftedLVMMMinimizer
- CURRENT_DIRECTORY
: FileSystem
- current_energy_
: EnergyMinimizer
- current_grad_
: EnergyMinimizer
- current_parser_
: SmartsParser
- CURRENT_TIME
: MolecularDynamics::Option
- cutlo_
: EnergyMinimizer
- d
: TLine3< T >
- D_1_
: ConjugateGradientMinimizer
- D_4_
: ConjugateGradientMinimizer
- data
: GAMESSDatFile::block
- data_
: TRegularData3D< ValueType >, TRegularData2D< ValueType >, TRegularData1D< ValueType >
- DEBYE
: FDPB::Boundary
- DEFAULT_FRAGMENT_DB
: RotamerLibrary
- DEFAULT_LIBRARY
: RotamerLibrary
- DEG_PER_RAD
: Constant
- DELETE_EXISTING_BONDS
: BuildBondsProcessor::Default, BuildBondsProcessor::Option
- DELETE_OVERESTIMATED_BONDS
: BuildBondsProcessor::Default, BuildBondsProcessor::Option
- dG_free
: CharmmEEF1::Values
- dG_ref
: CharmmEEF1::Values
- dH_ref
: CharmmEEF1::Values
- DIELECTRIC_SMOOTHING
: FDPB::Default, FDPB::Option
- dimension_
: TRegularData3D< ValueType >, TRegularData2D< ValueType >, TRegularData1D< ValueType >
- DIPOLE
: FDPB::Boundary
- direction_
: EnergyMinimizer
- DISPLAYLIST_NOT_DEFINED
: VIEW::GLDisplayList
- DISTANCE_DEPENDENT_DIELECTRIC
: MMFF94::Default, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- docking_algorithm_
: DockResult
- docking_options_
: DockResult
- donor_list_
: HBondShiftProcessor
- E
: Constant
- e0
: Constant
- e_size
: TRRFile::TRRHeader
- edges_
: SmartsParser, SmartsParser::SPNode
- ELECTRON_MASS
: Constant
- ELECTROSTATIC_CUTOFF
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- ELECTROSTATIC_CUTON
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- element_symbol
: SolventAtomDescriptor
- ELEMENTARY_CHARGE
: Constant
- EMPTY
: String
- EndPos
: String
- ENERGY_DIFFERENCE_BOUND
: EnergyMinimizer::Option
- energy_difference_bound_
: EnergyMinimizer
- ENERGY_OUTPUT_FREQUENCY
: EnergyMinimizer::Option, MolecularDynamics::Option
- energy_output_frequency_
: EnergyMinimizer
- energy_update_counter_
: EnergyMinimizer
- entries_
: JCAMPFile
- eps_grid
: FDPB
- EPSILON
: Constant
- evaluated
: ExpressionParser::SyntaxTree
- extent_
: DSN6File
- F
: Constant
- FARADAY
: Constant
- FILENAME
: CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- filename_
: PDBInfo
- FINE_STRUCTURE_CONSTANT
: Constant
- first
: Triple< T1, T2, T3 >, Quadruple< T1, T2, T3, T4 >
- first_
: SmartsParser::SPEdge
- first_edge_
: SmartsParser::SPNode, SmartsParser::SPEdge
- first_iter_
: StrangLBFGSMinimizer, ShiftedLVMMMinimizer, ConjugateGradientMinimizer
- first_matches
: SmartsMatcher::RecStruct_, SmartsMatcher::RecStructCore_
- FLUSH_TO_DISK_FREQUENCY
: SnapShotManager::Default, SnapShotManager::Option
- FOCUSING
: FDPB::Boundary
- FOLDER
: MMFF94::Default, MMFF94::Option
- force_data_size
: TRRFile::TRRHeader
- force_field_
: EnergyMinimizer
- force_update_counter_
: EnergyMinimizer
- forwarded_rings_
: RingPerceptionProcessor
- fourth
: Quadruple< T1, T2, T3, T4 >
- fragment_db_
: RotamerLibrary, FragmentDB::BuildBondsProcessor
- fragment_list_
: FragmentDB::BuildBondsProcessor
- fragments
: FragmentDistanceCollector
- functions_
: ParsedFunction< arg >
- n
: TPlane3< T >, TCircle3< T >
- NA
: Constant
- name_
: ResidueRotamerSet, DockResult::Scoring_, PDBInfo
- needs_SSSR_
: SmartsParser
- negate
: Gradient, TVector3< T >, TVector2< T >, TAngle< T >, ExpressionParser::SyntaxTree
- NEUTRON_MASS
: Constant
- nodes_
: SmartsParser
- NON_ALPHA
: RegularExpression
- NON_ALPHANUMERIC
: RegularExpression
- NON_NUMERIC
: RegularExpression
- NON_WHITESPACE
: RegularExpression
- NONBONDED_CUTOFF
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- NONE
: FDPB::DielectricSmoothing, NamedProperty
- norm
: Gradient
- normal
: TSurface< T >
- normalize_names
: FragmentDB
- not_
: SmartsParser::SPBond
- not_properties_
: SmartsParser::SPAtom
- nre
: TRRFile::TRRHeader
- num_bonds_
: BuildBondsProcessor
- NUM_OF_COLUMNS
: ShiftedLVMMMinimizer::Option
- NUM_OF_STORED_VECT_PAIRS
: StrangLBFGSMinimizer::Option
- number_of_atom_records_
: PDBInfo
- number_of_atoms
: SolventAtomDescriptor, TRRFile::TRRHeader
- number_of_atoms_
: StrangLBFGSMinimizer, ShiftedLVMMMinimizer, ConjugateGradientMinimizer
- number_of_hetatm_records_
: PDBInfo
- NUMBER_OF_ITERATION
: EnergyMinimizer::Option, MolecularDynamics::Option
- number_of_iterations_
: EnergyMinimizer
- number_of_models_
: PDBInfo
- number_of_records_
: PDBInfo
- number_of_torsions_
: ResidueRotamerSet
- OBJECT_HEADER
: XDRPersistenceManager
- OBJECT_TRAILER
: XDRPersistenceManager
- OFFSET
: FDPB::Option
- old_energy_
: EnergyMinimizer
- old_grad_
: EnergyMinimizer
- old_gtg_
: ConjugateGradientMinimizer
- options
: GeometricFit, DockingAlgorithm, BuildBondsProcessor, UhligCavFreeEnergyProcessor, ReissCavFreeEnergyProcessor, FDPB, PierottiCavFreeEnergyProcessor, PCMCavFreeEnergyProcessor, PairExpInteractionEnergyProcessor, Pair6_12RDFIntegrator, Pair6_12InteractionEnergyProcessor, ElectrostaticPotentialCalculator, ShiftModel, EnergyMinimizer, MolecularDynamics, SnapShotManager, PeriodicBoundary, ForceField, PDBFile, ParameterSection
- options_
: DockResult::Scoring_
- origin_
: TFFT3D< ComplexTraits >, TFFT2D< ComplexTraits >, TFFT1D< ComplexTraits >, DSN6File, TRegularData3D< ValueType >, TRegularData2D< ValueType >, TRegularData1D< ValueType >
- original_coordinates_
: ResidueRotamerSet
- OVERWRITE_CHARGES
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- OVERWRITE_TYPENAMES
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- P
: Rotamer
- p
: TSphere3< T >, TPlane3< T >, TLine3< T >, TCircle3< T >
- p_i_
: ConjugateGradientMinimizer
- p_t_
: ConjugateGradientMinimizer
- parameters_
: MMFF94ESParameters, MMFF94VDWParameters, MMFF94PlaneParameters, MMFF94TorsionParameters, MMFF94StretchBendParameters, MMFF94BendParameters, MMFF94StretchParameters
- PARENT_DIRECTORY
: FileSystem
- pars_
: Bruker1DFile
- PARSE_PARTIAL_CHARGES
: PDBFile::Default, PDBFile::Option
- parse_partial_charges_
: PDBFile
- parsf1_
: Bruker2DFile
- PATH_SEPARATOR
: FileSystem
- pbcis_
: MMFF94ESParameters
- periodic_boundary
: ForceField
- PERIODIC_BOX_ADD_SOLVENT
: PeriodicBoundary::Default
- PERIODIC_BOX_DISTANCE
: PeriodicBoundary::Default
- PERIODIC_BOX_ENABLED
: PeriodicBoundary::Default
- PERIODIC_BOX_LOWER
: PeriodicBoundary::Default
- PERIODIC_BOX_SOLVENT_FILE
: PeriodicBoundary::Default
- PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
: PeriodicBoundary::Default
- PERIODIC_BOX_UPPER
: PeriodicBoundary::Default
- PERIODIC_WATER_FILE
: PeriodicBoundary::Default
- phi_
: ResidueRotamerSet
- phi_grid
: FDPB
- phis_
: MMFF94ESParameters
- pilp
: MMFF94AtomType
- PLANCK
: Constant
- position_data_size
: TRRFile::TRRHeader
- predicate
: ExpressionParser::SyntaxTree
- predicate_
: CompositeIteratorTraits
- pres_size
: TRRFile::TRRHeader
- PRESSURE
: ReissCavFreeEnergyProcessor::Default, ReissCavFreeEnergyProcessor::Option, PierottiCavFreeEnergyProcessor::Default, PierottiCavFreeEnergyProcessor::Option
- prev_shift_val_
: ShiftedLVMMMinimizer
- PRINT_TIMING
: FDPB::Default, FDPB::Option
- PROBE_RADIUS
: UhligCavFreeEnergyProcessor::Default, UhligCavFreeEnergyProcessor::Option, ReissCavFreeEnergyProcessor::Default, ReissCavFreeEnergyProcessor::Option, FDPB::Default, FDPB::Option, PierottiCavFreeEnergyProcessor::Default, PierottiCavFreeEnergyProcessor::Option, PCMCavFreeEnergyProcessor::Default, PCMCavFreeEnergyProcessor::Option
- prod_
: DSN6File
- properties_
: SmartsParser::SPAtom
- PROPERTY__ANISOTROPY_SHIFT
: AnisotropyShiftProcessor
- PROPERTY__EF_SHIFT
: EFShiftProcessor
- PROPERTY__RANDOM_COIL_SHIFT
: RandomCoilShiftProcessor
- PROPERTY__RING_CURRENT_SHIFT
: JohnsonBoveyShiftProcessor, HaighMallionShiftProcessor
- PROPERTY__SHIFT
: ShiftModule
- PROTON_MASS
: Constant
- psi_
: ResidueRotamerSet
- same_energy_counter_
: EnergyMinimizer
- SAMPLES
: PairExpRDFIntegrator::Option, Pair6_12RDFIntegrator::Option
- sampling_rate_
: DSN6File
- SAS_grid
: FDPB
- sbmb
: MMFF94AtomType
- SCALING_ELECTROSTATIC_1_4
: CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- SCALING_VDW_1_4
: CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- scores_
: DockResult::Scoring_
- scorings_
: DockResult
- second
: Triple< T1, T2, T3 >, Quadruple< T1, T2, T3, T4 >
- second_
: SmartsParser::SPEdge
- second_edge_
: SmartsParser::SPNode, SmartsParser::SPEdge
- selected_model_
: PDBFile
- shift_s_
: ShiftedLVMMMinimizer
- shifted_direction_
: ShiftedLVMMMinimizer
- sig_w
: CharmmEEF1::Values
- size_
: TRegularData3D< ValueType >, TRegularData2D< ValueType >, HashMap< Key, T >
- skipped_records_
: PDBInfo
- snapshot_
: EnergyMinimizer
- SNAPSHOT_FREQUENCY
: EnergyMinimizer::Option, MolecularDynamics::Option
- snapshot_frequency_
: EnergyMinimizer
- snapshot_order_
: DockResult::Scoring_, ConformationSet
- SOLUTE_DC
: FDPB::Default, FDPB::Option
- SOLVATION_CUTOFF
: CharmmFF::Default, CharmmFF::Option
- SOLVATION_CUTON
: CharmmFF::Default, CharmmFF::Option
- SOLVENT_DC
: FDPB::Default, FDPB::Option
- SOLVENT_FILENAME
: PairExpInteractionEnergyProcessor::Option, Pair6_12InteractionEnergyProcessor::Option
- SOLVENT_NUMBER_DENSITY
: ReissCavFreeEnergyProcessor::Default, ReissCavFreeEnergyProcessor::Option, PierottiCavFreeEnergyProcessor::Default, PierottiCavFreeEnergyProcessor::Option, PCMCavFreeEnergyProcessor::Default, PCMCavFreeEnergyProcessor::Option, Pair6_12InteractionEnergyProcessor::Default, Pair6_12InteractionEnergyProcessor::Option
- sorted_by_
: DockResult
- sp_atom_
: SmartsParser::SPNode
- SPACING
: FDPB::Default, FDPB::Option
- spacing_
: TRegularData3D< ValueType >, TRegularData2D< ValueType >, TRegularData1D< ValueType >
- SPEED_OF_LIGHT
: Constant
- sssr_
: SmartsParser
- start_
: DSN6File
- state
: SmartsParser
- step_
: EnergyMinimizer
- step_width_
: RotamerLibrary
- STORE_SKIPPED_RECORDS
: PDBFile::Default, PDBFile::Option
- store_skipped_records_
: PDBFile
- stored_s_
: StrangLBFGSMinimizer
- stored_y_
: StrangLBFGSMinimizer
- STREAM_HEADER
: XDRPersistenceManager
- STREAM_TRAILER
: XDRPersistenceManager
- STRICT_LINE_CHECKING
: PDBFile::Default, PDBFile::Option
- structures_
: ConformationSet
- SURFACE_FILENAME
: PairExpInteractionEnergyProcessor::Default, PairExpInteractionEnergyProcessor::Option, Pair6_12InteractionEnergyProcessor::Default, Pair6_12InteractionEnergyProcessor::Option
- SURFACE_TENSION
: UhligCavFreeEnergyProcessor::Default, UhligCavFreeEnergyProcessor::Option
- SURFACE_TYPE
: GeometricFit::Option, PairExpInteractionEnergyProcessor::Default, PairExpInteractionEnergyProcessor::Option, Pair6_12InteractionEnergyProcessor::Default, Pair6_12InteractionEnergyProcessor::Option
- swap_bytes_
: DSN6File
- sym_size
: TRRFile::TRRHeader
- system
: GAMESSLogFile
- system_
: ConformationSet
- TEMPERATURE
: FDPB::Default, FDPB::Option
- tested_beers_
: RingPerceptionProcessor
- third
: GraphTriangle< Vertex, Edge, Face >, Triple< T1, T2, T3 >, Quadruple< T1, T2, T3, T4 >
- threshold_
: TContourSurface< T >
- time_
: TimeStamp
- TIME_STEP
: MolecularDynamics::Option
- timestep_index
: TRRFile::TRRHeader
- timestep_time
: TRRFile::TRRHeader
- title_string
: TRRFile::TRRHeader
- title_string_length
: TRRFile::TRRHeader
- tnode_to_atom_
: RingPerceptionProcessor
- top_size
: TRRFile::TRRHeader
- TRANSFORMATION_EXEC_PREFIX
: File
- TRANSFORMATION_FILE_PREFIX
: File
- TRANSFORMATION_FTP_PREFIX
: File
- TRANSFORMATION_HTTP_PREFIX
: File
- transformation_methods_
: TransformationManager
- tree
: FragmentDB
- triangle
: TSurface< T >
- TRILINEAR
: FDPB::ChargeDistribution
- TRIPOS
: MOL2File
- type
: SolventAtomDescriptor, ExpressionParser::SyntaxTree
- type_
: SecondaryStructure
- UNDEFINED
: VIEW::RepresentationMessage, VIEW::CompositeMessage, VIEW::DatasetMessage, ParameterSection, INIFile
- UNIFORM
: FDPB::DielectricSmoothing, FDPB::ChargeDistribution
- UNKNOWN
: Element
- unscaled_direction_
: ConjugateGradientMinimizer
- UPDATE_METHOD
: ShiftedLVMMMinimizer::Option, ConjugateGradientMinimizer::Default, ConjugateGradientMinimizer::Option
- updt_method_
: ShiftedLVMMMinimizer, ConjugateGradientMinimizer
- updt_u_
: ShiftedLVMMMinimizer
- updt_v_
: ShiftedLVMMMinimizer
- UPPER
: FDPB::Option
- UPPERCASE
: RegularExpression
- USE_EEF1
: CharmmFF::Default, CharmmFF::Option
- USE_RDF
: PairExpInteractionEnergyProcessor::Default, PairExpInteractionEnergyProcessor::Option, Pair6_12InteractionEnergyProcessor::Default, Pair6_12InteractionEnergyProcessor::Option
- V
: CharmmEEF1::Values
- VACUUM_PERMEABILITY
: Constant
- VACUUM_PERMITTIVITY
: Constant
- val
: MMFF94AtomType
- valid
: MMFF94AtomType
- valid_
: ResidueRotamerSet, EnergyMinimizer
- value
: TAngle< T >
- values
: CharmmEEF1::Data
- VDW_CUTOFF
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- VDW_CUTON
: MMFF94::Default, MMFF94::Option, CharmmFF::Default, CharmmFF::Option, AmberFF::Default, AmberFF::Option
- velocity_data_size
: TRRFile::TRRHeader
- VERBOSITY
: UhligCavFreeEnergyProcessor::Default, UhligCavFreeEnergyProcessor::Option, ReissCavFreeEnergyProcessor::Default, ReissCavFreeEnergyProcessor::Option, FDPB::Default, FDPB::Option, PierottiCavFreeEnergyProcessor::Default, PierottiCavFreeEnergyProcessor::Option, PCMCavFreeEnergyProcessor::Default, PCMCavFreeEnergyProcessor::Option, PairExpRDFIntegrator::Option, PairExpInteractionEnergyProcessor::Default, PairExpInteractionEnergyProcessor::Option, Pair6_12RDFIntegrator::Option, Pair6_12InteractionEnergyProcessor::Default, Pair6_12InteractionEnergyProcessor::Option, PDBFile::Default, PDBFile::Option
- verbosity_
: PDBFile
- VERSION
: TRRFile::TRRHeader
- vertex
: VIEW::QuadMesh, TSurface< T >
- vir_size
: TRRFile::TRRHeader
- visited_atoms
: SmartsMatcher::RecStruct_, SmartsMatcher::RecStructCore_
- visited_bonds
: SmartsMatcher::RecStruct_, SmartsMatcher::RecStructCore_
- visited_edges
: SmartsMatcher::RecStruct_, SmartsMatcher::RecStructCore_