Chemical Data Processing Library C++ API - Version 1.1.1
Shape/UtilityFunctions.hpp
Go to the documentation of this file.
1 /*
2  * UtilityFunctions.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_SHAPE_UTILITYFUNCTIONS_HPP
30 #define CDPL_SHAPE_UTILITYFUNCTIONS_HPP
31 
32 #include "CDPL/Shape/APIPrefix.hpp"
34 #include "CDPL/Math/Vector.hpp"
35 #include "CDPL/Math/Matrix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Shape
42  {
43 
44  class GaussianShapeFunction;
45 
47  Math::Vector3D& eigen_vals);
48 
50  Math::Vector3D& z_axis, Math::Vector3D& moments);
51 
52  CDPL_SHAPE_API unsigned int perceiveSymmetryClass(const Math::Vector3D& moments, double eq_thresh = 0.15);
53 
55  Math::Matrix4D& from_ctr_xform, double mom_eq_thresh = 0.15);
56 
58 
60  } // namespace Shape
61 } // namespace CDPL
62 
63 #endif // CDPL_SHAPE_UTILITYFUNCTIONS_HPP
CDPL::Shape::calcCenterAlignmentTransforms
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)
CMatrix< double, 4, 4 >
CDPL::Shape::quaternionToMatrix
CDPL_SHAPE_API void quaternionToMatrix(const QuaternionTransformation &quat, Math::Matrix4D &mtx)
CDPL::Math::Vector3D
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL::Shape::matrixToQuaternion
CDPL_SHAPE_API void matrixToQuaternion(const Math::Matrix4D &mtx, QuaternionTransformation &quat)
CDPL::Math::quat
std::enable_if< IsScalar< T >::value, RealQuaternion< T > >::type quat(const T &t)
Definition: Quaternion.hpp:662
CDPL::Shape::perceiveSymmetryClass
CDPL_SHAPE_API unsigned int perceiveSymmetryClass(const Math::Vector3D &moments, double eq_thresh=0.15)
QuaternionTransformation.hpp
Definition of the type CDPL::Shape::QuaternionTransformation.
CDPL::Shape::calcQuadrupoleTensorEigenDecomposition
CDPL_SHAPE_API void calcQuadrupoleTensorEigenDecomposition(const Math::Matrix3D &quad_tensor, Math::Matrix3D &eigen_vecs, Math::Vector3D &eigen_vals)
CDPL::Shape::calcPrincipalAxes
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)
CDPL::Math::CVector
Definition: Vector.hpp:1053
CDPL::Math::Matrix3D
CMatrix< double, 3, 3 > Matrix3D
A bounded 3x3 matrix holding floating point values of type double.
Definition: Matrix.hpp:1849
CDPL::Shape::GaussianShapeFunction
Definition: GaussianShapeFunction.hpp:53
CDPL_SHAPE_API
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_SHAPE_API.
Matrix.hpp
Definition of matrix data types.
Vector.hpp
Definition of vector data types.