OEReceptor

class OEReceptor

The OEReceptor represents a receptor as used in a OEDocking or POSIT calculation.

The OEReceptor class defines the following public methods:

Constructor

OEReceptor()
OEReceptor(const OEReceptor &)

Default and copy constructors.

operator=

OEReceptor &operator=(const OEReceptor &)

AddProteinConstraint

bool AddProteinConstraint(const OEReceptorProteinConstraint&)

Adds a protein constraint. If the receptor already has a constraint on the specified atom the constraint will be replaced, otherwise a new one will be created.

Clear

bool Clear()

Clear all receptor information from receptor, and makes it an invalid receptor.

ClearCustomConstraints

bool ClearCustomConstraints()

Clear all custom constraints from the receptor.

ClearProteinConstraint

bool ClearProteinConstraint(const OEReceptorProteinConstraint*)

Remove the specified protein constraint from the receptor.

ClearProteinConstraints

bool ClearProteinConstraints()

Clear all protein constraint from the receptor.

GetCustomConstraints

const OEReceptorCustomConstraints& GetCustomConstraints() const
OEReceptorCustomConstraints& GetCustomConstraints()

Return a copy of the receptor’s custom constraints.

GetInnerContourLevel

float GetInnerContourLevel() const

Return the inner contour level of the receptor

GetNegativeImageGrid

OESystem::OEGrid<float> GetNegativeImageGrid() const

Return a copy of the receptor’s negative image potential grid.

GetOuterContourLevel

float GetOuterContourLevel() const

Return the outer contour level of the receptor

NumProteinConstraints

unsigned int NumProteinConstraints(bool enabledOnly = true) const

Returns the number of OEReceptorProteinConstraint objects contained by this class.

If enabledOnly is true then only OEReceptorProteinConstraint objects for which the method OEReceptorProteinConstraint.GetEnabled returns true will be counted.

GetProteinConstraints

OESystem::OEIterBase<const OEReceptorProteinConstraint>* GetProteinConstraints(bool enabledOnly) const
OESystem::OEIterBase<OEReceptorProteinConstraint>* GetProteinConstraints(bool enabledOnly)

Returns an iterator over the receptor’s protein constraints. If enabledOnly is true then only enabled constraints will be returned.

GetTargetMask

unsigned GetTargetMask() const

Return the target mask corresponding to the receptor. The mask and predicate, can be used with the OEDesignUnit.GetComponents method to generate the molecule used in receptor generation.

GetTargetPred

OEBio::OEAtomMatchResidue GetTargetPred() const

Returns the residue based OEAtomMatchResidue predicate used with the corresponding target mask to generate the receptor. The mask and predicate, can be used with the OEDesignUnit.GetComponents method to generate the molecule used in receptor generation.

IsValid

bool IsValid() const

Returns if the this is a valid receptor, and ready to be used for OEDocking or POSIT calculation.

HasCustomConstraints

bool HasCustomConstraints(const bool enabledOnly) const

Returns true if receptor has custom constraints. If enabledOnly is true then at least one of the constraints must be enabled.

HasInnerContourLevel

bool HasInnerContourLevel() const

Returns true if the receptor has an inner contour level set.

HasNegativeImageGrid

bool HasNegativeImageGrid() const

Returns true if the receptor has negative image potential grid. A receptor is invalid without the negative image potential grid.

HasOuterContourLevel

bool HasOuterContourLevel() const

Returns true if the receptor has an outer contour level set.

HasProteinConstraints

bool HasProteinConstraints(const bool enabledOnly) const

Returns true if receptor has protein constraints. If enabledOnly is true then at least one of the constraints must be enabled.

SetCustomConstraints

bool SetCustomConstraints(const OEReceptorCustomConstraints&)

Set custom constraints to the receptor. Returns true is set.

SetInnerContourLevel

bool SetInnerContourLevel(const float level)

Set inner contour level to the receptor. Returns true is set.

SetOuterContourLevel

bool SetOuterContourLevel(const float level)

Set outer contour level to the receptor. Returns true is set.