OEProteinFlexOptions

class OEProteinFlexOptions : public OESystem::OEOptions

This class provides an interface to setup protein flexibility for flexible protein optimization, as used in OEFlexProteinLigandOptimizer.

The OEProteinFlexOptions class defines the following public methods:

GetFlexRange and SetFlexRange
GetResidueID and SetResidueID

Constructor

OEProteinFlexOptions();
OEProteinFlexOptions(const OEProteinFlexOptions &)

Default and copy constructors.

operator=

OEProteinFlexOptions &operator=(const OEProteinFlexOptions &)

GetFlexRange

double GetFlexRange() const

See SetFlexRange method.

GetResidueID

const OEProton::OEChargeEngineBase* GetResidueID() const

See SetResidueID method.

SetFlexRange

bool SetFlexRange(const double)

Sets the flexibility range for protein flexibility. All the complete residues of the protein within the specified range (distance) from the ligand are considered flexible. Default: 2.0.

SetResidueID

bool SetResidueID(const std::string&)

Sets the residue ID of the residues to be treated as flexible, using regular expressions. If this is specified, the FlexRange is ignored. Default: None.