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:

• operator=

• operator+=

• AddBaseData

• AddData

• CreateCopy

• DeleteData

• GetBoolData

• GetData

• GetDataIter

• GetDataType

• GetDoubleData

• GetFloatData

• GetIntData

• GetStringData

• HasData

• IsDataType

• SetBaseData

• SetBoolData

• SetData

• SetDoubleData

• SetFloatData

• SetIntData

• SetStringData

The following methods are publicly inherited from OEShapeQueryBase:

• GetAtomStrength

• GetColorForceField

• GetColorGaussians

• GetCompositeMolecule

• GetMolecule

• GetShapeGaussians

• GetShapeGrid

• GetTitle

• HasColor

• HasMolecule

• HasShape

• HasShapeGrid

• IsEmpty

• SetTitle

The OEShapeQuery class defines the following public methods:

• AddColorGaussian

• AddColorGaussians

• AddShapeGaussian

• Clear

• ClearColorGaussians

• ClearMolecule

• ClearShapeGaussians

• ClearShapeGrid

• DeleteColorGaussian

• DeleteShapeGaussian

• SetAtomStrength

• SetMolecule

• SetShapeGrid

Constructors

OEShapeQuery()
OEShapeQuery(const OEShapeQuery&)

Default and copy constructors.

operator=

OEShapeQuery &operator=(const OEShapeQuery &)

The assignment operator.

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. A default of 0.25 is used for relGridContour, when one is not specified.

AddShapeGaussian

void AddShapeGaussian(const OESystem::OEGaussianBase&)

Adds the specified shape gaussian to the query.

Clear

void Clear()

Removes all the current contents from the query.

ClearColorGaussians

void ClearColorGaussians()

Removes all the color gaussians from the query.

ClearMolecule

void ClearMolecule()

Removes the molecule from the query.

ClearShapeGaussians

void ClearShapeGaussians()

Removes all the shape gaussians from the query.

ClearShapeGrid

void ClearShapeGrid()

Removes the shape grid from the query.

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.

SetMolecule

void SetMolecule( const OEChem::OEMolBase&)

Adds the specified molecule to the query.

SetShapeGrid

void SetShapeGrid(const OESystem::OEScalarGrid&)

Adds the specified shape grid to the query.