OEReceptor

class OEReceptor

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

Constructor

OEReceptor()
OEReceptor(const OEReceptor &)

Default and copy constructors.

Assignment operator.

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

GetOuterContourVolume

float GetOuterContourVolume() const

Return the volume of the outer contour of the receptor at the set contour level. Will return zero if the contour is not set or has a negative value.

GetInnerContourVolume

float GetInnerContourVolume() const

Return the volume of the inner contour of the receptor at the set contour level Will return zero if the contour is not set or has a negative value.

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

See also

OEAtomMatchResidue class

OEDesignUnit.GetComponents method

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 = true) 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 = true) 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.