Shape/UtilityFunctions.hpp File Reference

Declaration of miscellaneous utility functions. More...

#include "CDPL/Shape/APIPrefix.hpp"
#include "CDPL/Shape/QuaternionTransformation.hpp"
#include "CDPL/Math/Vector.hpp"
#include "CDPL/Math/Matrix.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Shape
	Contains classes and functions related to molecular shape representation and processing.

Functions
CDPL_SHAPE_API void	CDPL::Shape::calcQuadrupoleTensorEigenDecomposition (const Math::Matrix3D &quad_tensor, Math::Matrix3D &eigen_vecs, Math::Vector3D &eigen_vals)
	Calculates the eigen-decomposition of a 3x3 quadrupole tensor. More...
CDPL_SHAPE_API void	CDPL::Shape::calcPrincipalAxes (const Math::Matrix3D &quad_tensor, Math::Vector3D &x_axis, Math::Vector3D &y_axis, Math::Vector3D &z_axis, Math::Vector3D &moments)
	Calculates the principal axes and principal moments of a quadrupole tensor. More...
CDPL_SHAPE_API unsigned int	CDPL::Shape::perceiveSymmetryClass (const Math::Vector3D &moments, double eq_thresh=0.15)
	Classifies the rotational symmetry of a shape from its principal moments (see namespace Shape::SymmetryClass). More...
CDPL_SHAPE_API unsigned int	CDPL::Shape::calcCenterAlignmentTransforms (const Shape::GaussianShapeFunction &func, Math::Matrix4D &to_ctr_xform, Math::Matrix4D &from_ctr_xform, double mom_eq_thresh=0.15)
	Calculates the affine transformations that align a Gaussian shape to its center of mass and back. More...
CDPL_SHAPE_API void	CDPL::Shape::matrixToQuaternion (const Math::Matrix4D &mtx, QuaternionTransformation &quat)
	Converts an affine 4x4 transformation matrix to a quaternion-plus-translation representation. More...
CDPL_SHAPE_API void	CDPL::Shape::quaternionToMatrix (const QuaternionTransformation &quat, Math::Matrix4D &mtx)
	Converts a quaternion-plus-translation representation back to an affine 4x4 transformation matrix. More...

Detailed Description

Declaration of miscellaneous utility functions.