# OESzybkiGeneralOptions¶

class OESzybkiGeneralOptions


This class represents general options for szybki.

## Constructors¶

OESzybkiGeneralOptions()
OESzybkiGeneralOptions(const OESzybkiGeneralOptions &)


Default and copy constructors.

## operator=¶

OESzybkiGeneralOptions &operator=(const OESzybkiGeneralOptions &)


bool GetCalculateGradients() const


Returns the state of the calculate gradients flag. If true, OESzybki will calculate and report gradients.

## GetForceField¶

const OEMolPotential::OEForceField* GetForceField() const


Returns the pointer to the OEForcefield object which was used in the method OESzybkiGeneralOptions.SetForceField.

## GetForceFieldType¶

unsigned int GetForceFieldType() const


Returns the force field type to be used for OESzybki calculations, as unsigned int from the OEForceFieldType namespace.

## GetIEFFCluster¶

bool GetIEFFCluster() const


Returns the state of the IEFF cluster flag. If true, OESzybki will optimize a cluster of molecules with the MMFF94-IEFF or MMFF94S-IEFF force field.

## GetIntramolecularVdWCutoff¶

double GetIntramolecularVdWCutoff() const


Returns the value of the intramolecular vdW interactions cutoff. The intramolecular VdW interactions are considered to be zero between atoms that are separated by distances larger than the cutoff.

## GetLigandRMSDHeavy¶

bool GetLigandRMSDHeavy() const


Returns the state of the Ligand RMSD heavy flag. If true, OESzybki reports RMSD for the optimized molecular systems based on heavy atoms only.

## GetRemoveAttractiveVdWForces¶

bool GetRemoveAttractiveVdWForces() const


Returns the state of the Remove Attractive VdW Forces terms flag. If true, OESzybki removes the attractive part of the VdW interaction terms from the force field for calculations.

## GetRemoveCoulombTerms¶

bool GetRemoveCoulombTerms() const


Returns the state of the Remove Coloumb terms flag. If true, OESzybki removes the Coulomb terms from the force field for calculations.

## GetSoluteDielectric¶

float GetSoluteDielectric() const


Returns the value of ligand dielectric constant used for the optimization of ligand in solution.

## GetTemperature¶

double GetTemperature() const


Returns the value of temperature to be used for entropy calculation, in units of kelvins.

## GetVerbose¶

bool GetVerbose() const


Returns the state of the verbose flag. If true, OESzybki is set for reporting optimization progress.

bool SetCalculateGradients(const bool)


Sets the state of the calculate gradients flag. If true is passed, OESzybki will calculate and report gradients.

## SetForceField¶

bool SetForceField(OEMolPotential::OEForceField&)


Passes force field object to Szybki. All calculations done with Szybki (optimization or entropy calculation) will be utilizing that force field. Currently this option supports only OESmirnoff and OEMMFF force fields.

## SetForceFieldType¶

bool SetForceFieldType(const unsigned int)


Sets the force field type to be used for OESzybki calculations, as as unsigned int from the OEForceFieldType namespace. Method returns false when the invalid selection is chosen, true otherwise.

## SetIEFFCluster¶

bool SetIEFFCluster(const bool)


Sets the state of the IEFF cluster flag. If true is passed, OESzybki will optimize a cluster of molecules with the MMFF94-IEFF or MMFF94S-IEFF force field.

## SetIntramolecularVdWCutoff¶

bool SetIntramolecularVdWCutoff(const double)


Sets the value of the intramolecular vdW interactions. The intramolecular VdW interactions are considered to be zero between atoms that are separated by distances larger than the cutoff. By default no cutoff is used.

## SetLigandRMSDHeavy¶

bool SetLigandRMSDHeavy(const bool)


Sets the state of the Ligand RMSD heavy flag. If true is passed, OESzybki reports RMSD for the optimized molecular systems based on heavy atoms only. By default, RMSD is calculated based on all atoms.

## SetRemoveAttractiveVdWForces¶

bool SetRemoveAttractiveVdWForces(const bool) const


Sets the state of the Remove Attractive VdW Forces terms flag. If true, OESzybki removes the attractive part of the VdW interaction terms from the force field for calculations.

## SetRemoveCoulombTerms¶

bool SetRemoveCoulombTerms(const bool)


Sets the state of the Remove Coloumb terms flag. If true is passed, OESzybki removes the Coulomb terms from the force field for calculations.

## SetSoluteDielectric¶

bool SetSoluteDielectric(const double)


Sets the value of ligand dielectric constant used for the optimization of ligand in solution.

## SetTemperature¶

bool SetTemperature(const double)


Returns the value of temperature to be used for entropy calculation, in units of kelvins. The default temperature is set to 298.15K.

## SetVerbose¶

bool SetVerbose(const bool)


Sets the state of the verbose flag. If true is passed, OESzybki is set for reporting optimization progress.