OESz Classes¶

OESzybki
- Constructors
- operator()
- ClearFixAtoms
- ClearHarmonicConstraints
- ClearTorsionConstraint
- FixAtoms
- GetEntropy(const OEChem::OEMCMolBase&, unsigned int, unsigned int)
- GetEntropy
- GetFixPattern
- GetFixPredicate
- GetHarmonicConstraints
- GetProtein
- GetSheffieldParameters
- LoadPotentialGrid
- SavePotentialGrid
- SetHarmonicConstraints
- SetProtein
- SetSheffieldParameters
- SetTorsionConstraint
- UnsetProtein
OESzybkiOptions
- Constructors
- operator=
- GetGeneralOptions
- GetOptOptions
- GetProteinOptions
- GetRunType
- GetSolventOptions
- SetGeneralOptions
- SetOptOptions
- SetProteinOptions
- SetRunType
- SetSolventOptions
OESzybkiGeneralOptions
- Constructors
- operator=
- GetCalculateGradients
- GetForceField
- GetForceFieldType
- GetIEFFCluster
- GetIntramolecularVdWCutoff
- GetLigandRMSDHeavy
- GetRemoveAttractiveVdWForces
- GetRemoveCoulombTerms
- GetSoluteDielectric
- GetTemperature
- GetVerbose
- SetCalculateGradients
- SetForceField
- SetForceFieldType
- SetIEFFCluster
- SetIntramolecularVdWCutoff
- SetLigandRMSDHeavy
- SetRemoveAttractiveVdWForces
- SetRemoveCoulombTerms
- SetSoluteDielectric
- SetTemperature
- SetVerbose
OESzybkiOptOptions
- Constructors
- operator=
- GetCalculateFrozenTerms
- GetGradTolerance
- GetMaxIter
- GetOptimizerType
- SetCalculateFrozenTerms
- SetGradTolerance
- SetMaxIter
- SetOptimizerType
OESzybkiSolventOptions
- Constructors
- operator=
- GetAtomicRadiiType
- GetCavitySolventParameter
- GetSaltConcentration
- GetSolventDielectric
- GetSolventModel
- SetAtomicRadiiType
- SetCavitySolventParameter
- SetSaltConcentration
- SetSolventDielectric
- SetSolventModel
- SetChargeEngine
  - SetUseCurrentCharges
OESzybkiProteinOptions
- Constructors
- operator=
- AddFlexibleResidue
- ClearFlexibleResidues
- GetExactVdWProteinLigand
- GetIntermolecularVdWCutoff
- GetProteinDielectric
- GetProteinElectrostaticModel
- GetProteinFlexibilityRange
- GetProteinFlexibilityType
- HasFlexibleResidues
- SetExactVdWProteinLigand
- SetIntermolecularVdWCutoff
- SetProteinDielectric
- SetProteinElectrostaticModel
- SetProteinFlexibilityRange
- SetProteinFlexibilityType
OESzybkiResults
- Constructors
- operator=
- Clear
- GetCPUTime
- GetConfIdx
- GetEnergyTerm
- GetFinalRMSGradient
- GetGradients
- GetFinalTotalPotential
- GetIntramolecularLigandEnergy
- GetInitialRMSGradient
- GetInitialTotalPotential
- GetInterEnergy
- GetMaxDisplacement
- GetNumCycles
- GetNumFixAtoms
- GetNumRotors
- GetProteinRMSD
- GetRMSD
- GetTotalEnergy
- GetTotalEnergyWithHarmConstraint
- IsActiveTerm
- GetConfFreeEnergyFromEnsemble
- GetVibEntropy
- GetRotEntropy
- GetLnQvib
- GetLnQrot
- IsUnique
- Print
OESzybkiEnsembleResults
- Constructors
- operator=
- NumConfs
- GetTemperature
- GetTotalEntropy
- GetEntropicEnergy
- GetChargeType
- GetConfigurationalEntropy
- GetEnsembleLigSolvEntropy
- GetEnsembleLigPartialSolvEntropy
- GetEnsembleProtDesolvEntropy
- GetResultsForConformations
- HasEntropy
OEProteinFlexOptions
- Constructor
- operator=
- GetFlexRange
- GetResidueID
- SetFlexRange
- SetResidueID
OEProteinLigandOptOptions
- Constructor
- operator=
- GetGradTolerance
- GetLigandCharge
- GetForceField
- GetMaxIter
- GetOptimizationType
- GetSolventModel
- SetGradTolerance
- SetLigandCharge
- SetForceField
- SetMaxIter
- SetOptimizationType
- SetSolventModel
OEProteinLigandOptResults
- Constructors
- operator=
- GetReturnCode
- GetInitialEnergies
- GetFinalEnergies
- GetLigandRMSD
- GetProteinRMSD
- GetTotalRMSD
OEFreeFormConf
- Constructors
- operator=
- EstimateFreeEnergies
- FindSimilarConfs
OEFreeFormConfAdvanced
- Constructors
- operator=
- EstimateEnergies
- EstimateRestrictionEnergy
- IdentifyConformer
- Optimize
- OptimizeRestraint
- PreOptimizeEnsemble
- PrepareEnsemble
- RemoveDuplicates
OEFreeFormConfOptions
- Constructors
- operator=
- GetCorrSolventOptions
- GetIonicState
- GetOmegaOptions
- GetOptimizeOptions
- GetPreOptimizeOptions
- GetSolventOptions
- GetSzybkiGeneralOptions
- GetUseInputEnsemble
- GetUseSolventCorr
SetCorrSolventOptions
- SetIonicState
- SetOmegaOptions
- SetOptimizeOptions
- SetPreOptimizeOptions
- SetSolventOptions
- SetSzybkiGeneralOptions
- SetUseInputEnsemble
- SetUseSolventCorr
OEFreeFormSolvOptions
- Constructors
- operator=
- GetAtomicRadiiType
- GetChargeType
- GetConfGenRMS
- GetIonicState
- GetMaxConfGen
- GetUseInput3D
- GetUseInputEnsemble
- SetAtomicRadiiType
- SetChargeType
- SetConfGenRMS
- SetIonicState
- SetMaxConfGen
- SetUseInput3D
- SetUseInputEnsemble
OEFreeFormSolvResults
- Constructors
- operator=
- GetAtomicPotentials
- GetElectrostaticSolvationFreeEnergy
- GetHydrophobicSolvationFreeEnergy
- GetReturnCode
- GetSolvationFreeEnergy
- GetWarnings
OERestrictionEnergyResult
- Constructors
- operator=
- GetGlobalStrain
- GetLocalStrain
OESingleConfResult
- Constructors
- operator=
- GetConfIdx
- GetDeltaG
- GetLnQrotational
- GetLnQvibrational
- GetMMFFEnergy
- GetProbability
- GetRelativeEnergy
- GetRelLnQ
- GetRotationalEntropy
- GetSolvEnergy
- GetTotalEnergy
- GetVibrationalEntropy
OEFreeFormConfResults
- Constructors
- operator=
- GetConfResult
- GetLowestdGConfIdx
- GetLowestRelEneConfIdx
- GetNumUniqueConfs
- PrintTxt
- PrintCsv
- GetResultsForConformations
- GetTemperature
- GetTotalEntropy
OETorsionScanOptions
- Constructors
- operator=
- GetDelta
- GetForceFieldType
- GetForceField
- GetPenaltyForceConstant
- GetSolvationType
- GetUserDefinedAngles
- GetUseSinglePointPB
- SetDelta
- SetForceField
- SetForceFieldType
- SetSolvationType
- SetPenaltyForceConstant
- SetUserDefinedAngles
- SetUseSinglePointPB
OETorsionScanResult
- Constructors
- operator=
- GetAngle
- GetEnergy