Chemical Data Processing Library C++ API - Version 1.1.1
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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"
Go to the source code of this file.
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) |
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) |
CDPL_SHAPE_API unsigned int | CDPL::Shape::perceiveSymmetryClass (const Math::Vector3D &moments, double eq_thresh=0.15) |
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) |
CDPL_SHAPE_API void | CDPL::Shape::matrixToQuaternion (const Math::Matrix4D &mtx, QuaternionTransformation &quat) |
CDPL_SHAPE_API void | CDPL::Shape::quaternionToMatrix (const QuaternionTransformation &quat, Math::Matrix4D &mtx) |
Declaration of miscellaneous utility functions.