# OEFreeFormSolvOptions¶

class OEFreeFormSolvOptions


This class represents OEFreeFormSolvOptions.

## Constructors¶

OEFreeFormSolvOptions()
OEFreeFormSolvOptions(const OEFreeFormSolvOptions&)


Default and copy constructors.

## operator=¶

OEFreeFormSolvOptions& operator=(const OEFreeFormSolvOptions&)


unsigned int GetAtomicRadiiType() const = 0


Returns the type of atomic radii used for PB calculations. Possible values passed to the method are defined in OEAtomicRadii namespace.

## GetChargeType¶

unsigned int GetChargeType() const = 0


Returns the type of partial charges used for Sheffield and PB calculations.

## GetConfGenRMS¶

double GetConfGenRMS() const = 0


Returns the value of RMSD used by the conformation generator for conformation deduplication. The default values are 0.6 Å for solvation free energy estimation and 0.3 Å for conformation free energy estimation.

## GetIonicState¶

unsigned int GetIonicState() const = 0


Returns the type of charge state. Possible values are defined in the OEFreeFormIonicState namespace. The default value is OEFreeFormIonicState.PH74.

## GetMaxConfGen¶

unsigned int GetMaxConfGen() const = 0


Returns the maximum conformations number used by the conformation generator.

## GetUseInput3D¶

  bool GetUseInput3D() const = 0

Determines if the calculations are set to use 3D coordinates of the input molecule.


## GetUseInputEnsemble¶

bool GetUseInputEnsemble() const = 0


Determines if the calculations are set to use the input ensemble of conformations rather than generate the ensemble internally.

void SetAtomicRadiiType(unsigned int radii_type) = 0


Sets the atomic radii type for all PB calculations. Possible values passed to the method are defined in OEAtomicRadii namespace.

## SetChargeType¶

void SetChargeType(unsigned int charge_type) = 0


Sets the partial charges type. Possible values to pass to the method are defined in a subset of the OEProton::OECharges namespace (please look at the documentation of The Quacpac TK.) The allowed types are: OECharges.NoOp (to use existing partial charges), OECharges.AM1BCCSym, OECharges.AM1BCCNoSym, OECharges.AM1BCCSymSPt, OECharges.AM1BCCNoSymSPt and OECharges.MMFF94. The default values are OECharges.AM1BCCNoSymSPt and OECharges.AM1BCCSym for solvation free energy estimation and conformation free energy estimation respectively.

## SetConfGenRMS¶

void SetConfGenRMS(double rms) = 0


Sets the value of RMSD used by the conformation generator for conformation deduplication. The default values are 0.6 Å for solvation free energy estimation and 0.3 Å for conformation free energy estimation.

## SetIonicState¶

void SetIonicState(unsigned int ionic_state) = 0


Sets the charge state of the molecule. Possible values are defined in the OEFreeFormIonicState namespace. The default value is OEFreeFormIonicState.PH74.

## SetMaxConfGen¶

void SetMaxConfGen(unsigned int nmax) = 0


Sets the maximum number of conformations generated by the conformation generator. The default values are 200 for solvation free energy estimation and 20000 for conformation free energy estimation.

## SetUseInput3D¶

void SetUseInput3D(bool use3D) = 0


When parameter use3D is set to true, solvation free energy is caclulated just for the input structure. In the case of conformation free energy calculations, the method allows the inclusion of the input structure into the ensemble of conformations as the first conformation in the set. The results calculated for that structure might be of special interest if the input structure represents the bioactive conformation.

## SetUseInputEnsemble¶

void SetUseInputEnsemble(bool use_ensemble) = 0


Sets the usage of the input ensemble rather than generating it internally when the parameter use_ensemble is set to true.