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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_SHAPE_UTILITYFUNCTIONS_HPP
30 #define CDPL_SHAPE_UTILITYFUNCTIONS_HPP
44 class GaussianShapeFunction;
63 #endif // CDPL_SHAPE_UTILITYFUNCTIONS_HPP
CDPL_SHAPE_API unsigned int 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 quaternionToMatrix(const QuaternionTransformation &quat, Math::Matrix4D &mtx)
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL_SHAPE_API void matrixToQuaternion(const Math::Matrix4D &mtx, QuaternionTransformation &quat)
std::enable_if< IsScalar< T >::value, RealQuaternion< T > >::type quat(const T &t)
Definition: Quaternion.hpp:662
CDPL_SHAPE_API unsigned int perceiveSymmetryClass(const Math::Vector3D &moments, double eq_thresh=0.15)
CDPL_SHAPE_API void calcQuadrupoleTensorEigenDecomposition(const Math::Matrix3D &quad_tensor, Math::Matrix3D &eigen_vecs, Math::Vector3D &eigen_vals)
CDPL_SHAPE_API void calcPrincipalAxes(const Math::Matrix3D &quad_tensor, Math::Vector3D &x_axis, Math::Vector3D &y_axis, Math::Vector3D &z_axis, Math::Vector3D &moments)
Definition: Vector.hpp:1053
CMatrix< double, 3, 3 > Matrix3D
A bounded 3x3 matrix holding floating point values of type double.
Definition: Matrix.hpp:1849
Definition: GaussianShapeFunction.hpp:53
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
The namespace of the Chemical Data Processing Library.
Definition of the preprocessor macro CDPL_SHAPE_API.
Definition of matrix data types.
Definition of vector data types.