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:
- The following classes derive from this class:
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.
GetMolecule¶
const OEChem::OEMolBase& GetMolecule() const
Returns the molecule currently contained in this query.
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.
HasColor¶
bool HasColor() const
Returns True if the query currently contains any color atoms or color gaussians.
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.
SetTitle¶
bool SetTitle(const char *)
bool SetTitle(const std::string&)
Sets the title of the query.