Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
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"

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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.