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
- OESzybkiOptions
- 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
- OESzybkiSolventOptions
- 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
- OESzybkiEnsembleResults
- OEProteinFlexOptions
- OEProteinLigandOptOptions
- OEProteinLigandOptResults
- OEFreeFormConf
- OEFreeFormConfAdvanced
- OEFreeFormConfOptions
- SetCorrSolventOptions
- OEFreeFormSolvOptions
- OEFreeFormSolvResults
- OERestrictionEnergyResult
- OESingleConfResult
- OEFreeFormConfResults
- OETorsionScanOptions
- Constructors
- operator=
- GetDelta
- GetForceFieldType
- GetForceField
- GetMaxIter
- GetPenaltyForceConstant
- GetTolerance
- GetUseInternalCoord
- GetSolvationType
- GetUserDefinedAngles
- GetUseSinglePointPB
- GetNumStarts
- GetOverlapDiv
- SetDelta
- SetForceField
- SetForceFieldType
- SetMaxIter
- SetSolvationType
- SetPenaltyForceConstant
- SetTolerance
- SetUseInternalCoord
- SetUserDefinedAngles
- SetUseSinglePointPB
- SetNumStarts
- SetOverlapDiv
- OETorsionScanResult
- OETorsionScanner
- OEBoundEntropyOptions
- OELigandEntropyOptions
- OEEntropyResults