OEShapeQuery¶
class OEShapeQuery : public OEShapeQueryBase
The OEShapeQuery 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 following methods are publicly inherited from OEShapeQueryBase:
- The OEShapeQuery class defines the following public methods:
Constructors¶
OEShapeQuery(const OEShapeQueryOptions&)
OEShapeQuery(const OEShapeQuery&)
Default and copy constructors.
AddColorGaussian¶
void AddColorGaussian(const OESystem::OEGaussianBase&)
Adds the specified color gaussian to the query.
AddColorGaussians¶
unsigned AddColorGaussians(const OESystem::OEScalarGrid& grid, const unsigned colorType)
unsigned AddColorGaussians(const OESystem::OEScalarGrid& grid, const unsigned colorType, const double relGridContour)
Adds gaussians of the specified color type to the query, based on the input grid. Gaussians are placed to
reproduce the shape of the input grid. The optional argument relGridContour
refers to the grid values
relative to the maximum, below which a gaussian should not be placed.
AddShapeGaussian¶
void AddShapeGaussian(const OESystem::OEGaussianBase&)
Adds the specified shape gaussian to the query.
AddShapeGaussians¶
unsigned AddShapeGaussians(const OESystem::OEScalarGrid& grid)
Adds shape gaussians to the query, based on the input grid. Gaussians are placed to
reproduce the shape of the input grid. The optional argument options
refers to the options class that controls the grid
to gaussian algorithm.
DeleteColorGaussian¶
bool DeleteColorGaussian(OESystem::OEGaussianBase*)
Removes the specified color gaussian from the query.
DeleteShapeGaussian¶
bool DeleteShapeGaussian(OESystem::OEGaussianBase*)
Removes the specified shape gaussian from the query.
SetAtomStrength¶
bool SetAtomStrength(OEChem::OEAtomBase& atom, const unsigned strength)
Sets the strength of the specified atom. A strength of larger than 1 means
that the atom should be represented by multiple atoms at the same location.
The atom must be a part of the molecule contained in the query, and may not
be a color atom. Method returns False
is the strength could not be set.
SetShapeGrid¶
void SetShapeGrid(const OESystem::OEScalarGrid&)
Adds the specified shape grid to the query.