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:

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.