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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
30 #define CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
49 class FeatureContainer;
56 class GaussianShapeFunction;
59 bool append =
false,
double radius = -1.0,
bool inc_h =
false,
double p = 2.7);
62 bool append =
false,
double radius = -1.0,
bool inc_h =
false,
double p = 2.7);
65 bool append =
false,
double radius = -1.0,
bool inc_xv =
false,
double p = 5.0);
70 double mom_eq_thresh = 0.15);
74 #endif // CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
const unsigned int p
Specifies that the stereocenter has p configuration.
Definition: CIPDescriptor.hpp:121
CDPL_SHAPE_API void transform(GaussianShape &shape, const Math::Matrix4D &xform)
FeatureContainer.
Definition: FeatureContainer.hpp:53
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
A data type for the descripton of arbitrary shapes composed of spheres approximated by gaussian funct...
Definition: GaussianShape.hpp:51
CDPL_SHAPE_API void generateGaussianShape(const Chem::AtomContainer &atoms, GaussianShape &shape, bool append=false, double radius=-1.0, bool inc_h=false, double p=2.7)
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
Definition: GaussianShapeFunction.hpp:53
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_SHAPE_API unsigned int centerAndAlignPrincipalAxes(GaussianShape &shape, const GaussianShapeFunction &func, Math::Matrix4D &back_xform, double mom_eq_thresh=0.15)
The namespace of the Chemical Data Processing Library.
Definition of the preprocessor macro CDPL_SHAPE_API.
Definition of matrix data types.