OEShapeQueryBase

class OEShapeQueryBase : public OEBase

The OEShapeQueryBase is an abstract base class. This class defines an interface for creating a shape query, useful for defining a reference system for shape/color overlap calculations.

The following methods are publicly inherited from OEBase:

• operator=

• operator+=

• AddBaseData

• AddData

• CreateCopy

• DeleteData

• GetBoolData

• GetData

• GetDataIter

• GetDataType

• GetDoubleData

• GetFloatData

• GetIntData

• GetStringData

• HasData

• IsDataType

• SetBaseData

• SetBoolData

• SetData

• SetDoubleData

• SetFloatData

• SetIntData

• SetStringData

The OEShapeQueryBase class defines the following public methods:

• GetAtomStrength

• GetColorForceField

• GetColorGaussians

• GetCompositeMolecule

• GetMolecule

• GetShapeGaussians

• GetShapeGrid

• GetTitle

• HasColor

• HasMolecule

• HasShape

• HasShapeGrid

• IsEmpty

• SetTitle

The following classes derive from this class:

• OEShapeQuery

GetAtomStrength

unsigned GetAtomStrength(const OEChem::OEAtomBase&) const

Returns the strength of the specified atom. The default strength of any atom that is part of the molecule within the query is 1.

GetColorForceField

const OEColorForceField* GetColorForceField() const

Returns a pointer to the color force field associated with this query.

GetColorGaussians

OESystem::OEIterBase<const OESystem::OEGaussianBase>* GetColorGaussians() const

Returns an iterator over the color gaussians currently contained in this query.

GetCompositeMolecule

bool GetCompositeMolecule(OEChem::OEMolBase& mol) const

This method is useful in extracting the molecule contained in the query with atom strengths explicitly taken care of. Atoms with strength larger than 1 are explicitly represented by multiple atoms in the composite molecule.

GetMolecule

const OEChem::OEMolBase& GetMolecule() const

Returns the molecule currently contained in this query. In contrast to the GetCompositeMolecule method, this method returns the molecule as is.

GetShapeGaussians

OESystem::OEIterBase<const OESystem::OEGaussianBase>* GetShapeGaussians() const

Returns an iterator over the shape gaussians currently contained in this query.

GetShapeGrid

const OESystem::OEScalarGrid& GetShapeGrid() const

Returns the shape grid currently contained in this query.

GetTitle

const char *GetTitle() const

Returns the title of the query.

HasColor

bool HasColor() const

Returns True if the query currently contains any color atoms or color gaussians.

HasMolecule

bool HasMolecule() const

Returns True if the query currently contains any molecule.

HasShape

bool HasShape() const

Returns True if the query currently contains any molecule, shape grid, or shape gaussians.

HasShapeGrid

bool HasShapeGrid() const

Returns True if the query currently contains any shape grid.

IsEmpty

bool IsEmpty() const

Returns True if the query currently contains no shape or color.

SetTitle

bool SetTitle(const char *)
bool SetTitle(const std::string&)

Sets the title of the query.