OEFreeFormConfOptions

class OEFreeFormConfOptions : public OESystem::OEOptions

This class represents options for setting up FreeFormConf calculations.

Constructors

OEFreeFormConfOptions()
OEFreeFormConfOptions(const OEFreeFormConfOptions&)

Default and copy constructors.

operator=

OEFreeFormConfOptions& operator=(const OEFreeFormConfOptions&)

GetCorrSolventOptions

OESzybkiSolventOptions& GetCorrSolventOptions()
const OESzybkiSolventOptions& GetCorrSolventOptions() const

Returns a reference to the OESzybkiSolventOptions instance as currently set for solvent correction. When desired, these options are used in applying energetic corrections to the free energy calculations.

GetIonicState

unsigned int GetIonicState() const

Returns the ionic state to be used for OEFreeFormConf calculations, as unsigned int from the OEFreeFormIonicState namespace.

GetOmegaOptions

OEOmegaOptions& GetOmegaOptions()
const OEOmegaOptions& GetOmegaOptions() const

Returns a reference to the OEOmegaOptions instance as currently set for ensemble generation. When desired, these options are used in generating the initial ensemble of conformers.

GetOptimizeOptions

OESzybkiOptOptions& GetOptimizeOptions()
const OESzybkiOptOptions& GetOptimizeOptions() const

Returns a reference to the OESzybkiOptOptions instance as currently set for tight optimization. These options are used in tight optimization of conformers.

GetPreOptimizeOptions

OESzybkiOptOptions& GetPreOptimizeOptions()
const OESzybkiOptOptions& GetPreOptimizeOptions() const

Returns a reference to the OESzybkiOptOptions instance as currently set for pre-optimization. These options are used in loose pre-optimization of conformers to pre-screen and reduce the size of conformers ensemble.

GetSolventOptions

OESzybkiSolventOptions& GetSolventOptions()
const OESzybkiSolventOptions& GetSolventOptions() const

Returns a reference to the OESzybkiSolventOptions instance as currently set for solvent. These options are used in defining the solvent for conformers minimization and subsequent entropy calculation.

GetSzybkiGeneralOptions

OESzybkiGeneralOptions& GetSzybkiGeneralOptions()
const OESzybkiGeneralOptions& GetSzybkiGeneralOptions() const

Returns a reference to the OESzybkiGeneralOptions instance as currently set. These options are used in defining general environment for all szybki calculations performed from FreeFormConf.

GetUseInputEnsemble

bool GetUseInputEnsemble() const

Returns the current state of the use input ensemble flag. If true, the input set of ensemble is used as the initial conformers ensemble and no new conformers are generated during FreeFormConf calculations.

GetUseSolventCorr

bool GetUseSolventCorr() const

Returns the current state of the use solvent correction flag. If true, energetic correction due to solvent interactions is applied after entropy calculation.

SetCorrSolventOptions

void SetCorrSolventOptions(const OESzybkiSolventOptions&)

Sets the correction solvent options by passing in an OESzybkiSolventOptions instance. When desired, these options are used in applying energetic corrections to the free energy calculations. Default solvent model: OESolventModel::PB, default atomic radii type: OEAtomicRadii::ZAP9, default charge model: OEChargeEngineNoOp.

SetIonicState

bool SetIonicState(const unsigned int)

Sets the ionic state to be used for OEFreeFormConf calculations, as unsigned int from the OEFreeFormIonicState namespace. The method returns false when the invalid selection is chosen, true otherwise. Default: OEFreeFormIonicState::PH74.

SetOmegaOptions

const OEOmegaOptions& SetOmegaOptions(const OEOmegaOptions&)

Sets the omega options by passing in an OEOmegaOptions instance. When desired, these options are used in generating the initial ensemble of conformers. Default search force field: OEMMFFSheffieldFFType::MMFF94S_SHEFF, default EnergyWindow: 10.0, default IncludeInput: false, default MaxRotors: 20.

SetOptimizeOptions

void SetOptimizeOptions(const OESzybkiOptOptions&)

Sets the optimization options by passing in an OESzybkiOptOptions instance. These options are used in tight optimization of conformers. Default optimizer type: OEOptType::NEWTON, default MaxIter: 1000.

SetPreOptimizeOptions

void SetPreOptimizeOptions(const OESzybkiOptOptions&)

Sets the pre-optimization options by passing in an OESzybkiOptOptions instance. These options are used in loose pre-optimization of conformers to pre-screen and reduce the size of conformers ensemble. Default optimizer type: OEOptType::BFGS, default MaxIter: 1000, default GradTolerance: 0.005.

SetSolventOptions

void SetSolventOptions(const OESzybkiSolventOptions&)

Sets the solvent options by passing in an OESzybkiSolventOptions instance. These options are used in defining the solvent for conformers minimization and subsequent entropy calculation. Default solvent model: OESolventModel::Sheffield, default atomic radii type: OEAtomicRadii::ZAP9, default charge model: OEAM1BCCELF10Charges.

SetSzybkiGeneralOptions

void SetSzybkiGeneralOptions(const OESzybkiGeneralOptions&)

Sets the general szybki options by passing in an OESzybkiGeneralOptions instance. These options are used in defining the general environment for all szybki calculations performed from FreeFormConf. Default force field: OEForceFieldType::MMFF94S, default temperature: 298.15K.

SetUseInputEnsemble

bool SetUseInputEnsemble(const bool)

Sets the current state of the use input ensemble flag. If true, the input set of ensemble is used as the initial conformers ensemble and no new conformers are generated during FreeFormConf calculations. Default: false.

SetUseSolventCorr

bool SetUseSolventCorr(const bool)

Sets the current state of the use solvent correction flag. If true, energetic correction due to solvent interactions is applied after entropy calculation. Default: false.