OESzybkiOptions

class OESzybkiOptions

This class represents options to setup a OESzybki calculation.

Constructors

OESzybkiOptions()
OESzybkiOptions(const OESzybkiOptions &)

Default and copy constructors.

operator=

OESzybkiOptions &operator=(const OESzybkiOptions &)

GetGeneralOptions

OESzybkiGeneralOptions& GetGeneralOptions()
const OESzybkiGeneralOptions& GetGeneralOptions() const

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

GetOptOptions

OESzybkiOptOptions& GetOptOptions()
const OESzybkiOptOptions& GetOptOptions() const

Returns a reference to the OESzybkiOptOptions instance as currently set. These are options related to optimization in OESzybki.

GetProteinOptions

OESzybkiProteinOptions& GetProteinOptions()
const OESzybkiProteinOptions& GetProteinOptions() const

Returns a reference to the OESzybkiProteinOptions instance as currently set. These are options related to proteins in OESzybki.

GetRunType

unsigned int GetRunType() const

Returns Szybki run type declared in the OESzybkiOptions object.

GetSolventOptions

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

Returns a reference to the OESzybkiSolventOptions instance as currently set. These are options related to solvents in OESzybki.

SetGeneralOptions

void SetGeneralOptions(const OESzybkiGeneralOptions&)

Sets the general szybki options by passing in an OESzybkiGeneralOptions instance. These options are used in defining general environment for all szybki calculations.

SetOptOptions

void SetOptOptions(const OESzybkiOptOptions&)

Sets the optimization options by passing in OESzybkiOptOptions instance. These are options related to optimization in OESzybki.

SetProteinOptions

void SetProteinOptions(const OESzybkiProteinOptions&)

Sets the protein options by passing in OESzybkiProteinOptions instance. These are options related to proteins in OESzybki.

SetRunType

bool SetRunType(unsigned int run_type)

Sets requested run type. Returns true if run was successfully set. Possible input choices are given in the namespace OERunType. Warning: Setting run_type with OERunType.SolidBodyOpt implies optimization of a ligand inside rigid protein receptor. An attempt of solid-body optimization inside flexible protein receptor (see method OESzybkiProteinOptions.SetProteinFlexibilityType) will result in a message: Fatal: Solid-body optimization allowed only for ligand in fixed protein.

SetSolventOptions

void SetSolventOptions(const OESzybkiSolventOptions&)

Sets the solvent options by passing in OESzybkiSolventOptions instance. These are options related to solvents in OESzybki.