GaussianShapeFunctions.hpp File Reference

Declaration of functions operating on object of type Shape::GaussianShape. More...

#include "CDPL/Shape/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Matrix.hpp"

Go to the source code of this file.

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Pharm
	Contains classes and functions related to pharmacophore perception and pharmacophore applications.
	CDPL::Shape
	Contains classes and functions related to molecular shape representation and processing.

Functions
CDPL_SHAPE_API void	CDPL::Shape::generateGaussianShape (const Chem::AtomContainer &atoms, GaussianShape &shape, bool append=false, double radius=-1.0, bool inc_h=false, double p=2.7)
CDPL_SHAPE_API void	CDPL::Shape::generateGaussianShape (const Chem::AtomContainer &atoms, GaussianShape &shape, const Chem::Atom3DCoordinatesFunction &coords_func, bool append=false, double radius=-1.0, bool inc_h=false, double p=2.7)
CDPL_SHAPE_API void	CDPL::Shape::generateGaussianShape (const Pharm::FeatureContainer &features, GaussianShape &shape, bool append=false, double radius=-1.0, bool inc_xv=false, double p=5.0)
CDPL_SHAPE_API void	CDPL::Shape::transform (GaussianShape &shape, const Math::Matrix4D &xform)
CDPL_SHAPE_API unsigned int	CDPL::Shape::centerAndAlignPrincipalAxes (GaussianShape &shape, const GaussianShapeFunction &func, Math::Matrix4D &back_xform, double mom_eq_thresh=0.15)

Detailed Description

Declaration of functions operating on object of type Shape::GaussianShape.