Chemical Data Processing Library C++ API - Version 1.1.1
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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) |
Declaration of functions operating on object of type Shape::GaussianShape.