OEMacrocycleOmegaOptions

class OEMacrocycleOmegaOptions : public OESystem::OEOptions

This class provides an interface to set up options required for generating an ensemble of macrocycle molecule conformers.

Constructors

OEMacrocycleOmegaOptions()
OEMacrocycleOmegaOptions(const OEMacrocycleOmegaOptions &)

Default and copy constructors.

GetEnergyWindow

double GetEnergyWindow() const

See the SetEnergyWindow method.

GetIterCycleSize

unsigned int GetIterCycleSize() const

See the SetIterCycleSize method.

GetMacrocycleBuilderOptions

OEMacrocycleBuilderOptions& GetMacrocycleBuilderOptions()
const OEMacrocycleBuilderOptions& GetMacrocycleBuilderOptions() const

See the SetMacrocycleBuilderOptions method.

GetMaxConfs

unsigned GetMaxConfs() const

See the SetMaxConfs method.

GetMaxIter

unsigned int GetMaxIter() const

See the SetMaxIter method.

GetSliceEnsembleOptions

OESliceEnsembleOptions& GetSliceEnsembleOptions()
const OESliceEnsembleOptions& GetSliceEnsembleOptions() const

See SetSliceEnsembleOptions method.

SetEnergyWindow

bool SetEnergyWindow(const double)

See the SetEnergyWindow method. Default: 20

SetIterCycleSize

bool SetIterCycleSize(const unsigned int)

Sets the number of new conformers that are to be attempted before checking if a new minimum was found. Conformer generation finishes if no new minimum is found during an iteration cycle. Default: 100

SetMacrocycleBuilderOptions

void SetMacrocycleBuilderOptions(const OEMacrocycleBuilderOptions&)

Sets the options that are to be used for generating new conformers.

SetMaxConfs

bool SetMaxConfs(const unsigned)

See the SetMaxConfs method. Default: 400

SetMaxIter

bool SetMaxIter(const unsigned int)

Sets the maximum number of iteration cycles are to be attempted. If the desired number of unique conformers are already generated in the ensemble, conformer generation will terminate before reaching this number. Default: 2000

SetSliceEnsembleOptions

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

Sets the options that are to be used for removing duplicate conformers during macrocycle conformer ensemble generation.