OEMacrocycleOmegaOptions

class OEMacrocycleOmegaOptions : public OESystem::OEOptions

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

Code Examples

The OEMacrocycleOmegaOptions class defines the following public methods:

Constructors

OEMacrocycleOmegaOptions()
OEMacrocycleOmegaOptions(const OEMacrocycleOmegaOptions &)

Default and copy constructors.

operator=

OEMacrocycleOmegaOptions &operator=(const OEMacrocycleOmegaOptions &)

Assignment operator.

GetEnergyWindow

double GetEnergyWindow() const

See SetEnergyWindow method.

GetIterCycleSize

unsigned int GetIterCycleSize() const

See SetIterCycleSize method.

GetMacrocycleBuilderOptions

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

See SetMacrocycleBuilderOptions method.

GetMaxConfs

unsigned GetMaxConfs() const

See SetMaxConfs method.

GetMaxIter

unsigned int GetMaxIter() const

See SetMaxIter method.

GetSliceEnsembleOptions

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

See SetSliceEnsembleOptions method.

SetEnergyWindow

bool SetEnergyWindow(const double)

See SetEnergyWindow method. Default: 20.

SetIterCycleSize

bool SetIterCycleSize(const unsigned int)

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

SetMacrocycleBuilderOptions

void SetMacrocycleBuilderOptions(const OEMacrocycleBuilderOptions&)

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

SetMaxConfs

bool SetMaxConfs(const unsigned)

See 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 would terminate before reaching this number. Default: 2000.

SetSliceEnsembleOptions

void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)

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

See also