RDKit: Transform3D.h Source File

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Transform3D.h
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1//
2// Copyright (C) 2005-2006 Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef __RD_TRANSFORM3D_H__
12#define __RD_TRANSFORM3D_H__
13
14#include "Transform.h"
15
16#include <Numerics/SquareMatrix.h>
17
18namespace RDGeom {
19class Point3D;
20 const unsigned int DIM_3D = 4;
21
22 class RDKIT_RDGEOMETRYLIB_EXPORT Transform3D
23 : public RDNumeric::SquareMatrix<double> {
24 public:
25 //! Constructor
26 /*!
27 Initialize to an identity matrix transformation.
28 This is a 4x4 matrix that includes the rotation and translation parts
29 see Foley's "Introduction to Computer Graphics" for the representation
30
31 Operator *= and = are provided by the parent class square matrix.
32 Operator *= needs some explanation, since the order matters. This transform
33 gets set to
34 the combination other and the current state of this transform
35 If this_old and this_new are the states of this object before and after this
36 function
37 we have
38 this_new(point) = this_old(other(point))
39 */
40
41 Transform3D() : RDNumeric::SquareMatrix<double>(DIM_3D, 0.0) {
42 for (unsigned int i = 0; i < DIM_3D; i++) {
43 unsigned int id = i * (DIM_3D + 1);
44 d_data[id] = 1.0;
45 }
46 }
47
48 void setToIdentity();
49
50 void TransformPoint(Point3D &pt) const;
51
52 /*! \brief Set the translation vector
53 */
54 void SetTranslation(const Point3D &move);
55
56 /*! \brief set the rotation matrix
57 *
58 * The rotation matrix is set to rotation by the specified angle
59 * about the specified axis
60 */
61 void SetRotation(double angle, AxisType axis);
62
63 /*! \brief set the rotation matrix
64 *
65 * The rotation matrix is set to rotation by the specified angle
66 * about an arbitrary axis.
67 * Note: if the axis is not a unit vector scaling will also occur.
68 * This can be ensured by a call to Point3D#normalize() prior to calling
69 * this method
70 */
71 void SetRotation(double angle, const Point3D &axis);
72 void SetRotation(double cosT, double sinT, const Point3D &axis);
73
74 //! Set the rotation matrix from a quaternion
75 void SetRotationFromQuaternion(const double quaternion[4]);
76
77 //! Reflect the rotation
78 void Reflect();
79
80 private:
81};
82} // namespace RDGeom
83
84/*! \brief Combine two transforms and return the results as a new transform
85 *
86 * The order is important here, on two transforms t1 and t2
87 * t3 = t1*t2
88 * The resulting transform t3 has the following effect
89 * t3(point) = t1(t2(point))
90 */
91 RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Transform3D operator*(
92 const RDGeom::Transform3D &t1, const RDGeom::Transform3D &t2);
93
94/*! \brief Transform a point:
95 *
96 */
97 RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Point3D operator*(
98 const RDGeom::Transform3D &t, const RDGeom::Point3D &pt);
99
100#endif
SquareMatrix.h
operator*
RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Transform3D operator*(const RDGeom::Transform3D &t1, const RDGeom::Transform3D &t2)
Combine two transforms and return the results as a new transform.
Transform.h
RDGeom::Point3D
Definition point.h:53
RDGeom::Transform3D
Definition Transform3D.h:23
RDGeom::Transform3D::SetTranslation
void SetTranslation(const Point3D &move)
Set the translation vector.
RDGeom::Transform3D::setToIdentity
void setToIdentity()
RDGeom::Transform3D::Transform3D
Transform3D()
Constructor.
Definition Transform3D.h:41
RDGeom::Transform3D::SetRotation
void SetRotation(double angle, AxisType axis)
set the rotation matrix
RDGeom::Transform3D::Reflect
void Reflect()
Reflect the rotation.
RDGeom::Transform3D::TransformPoint
void TransformPoint(Point3D &pt) const
RDGeom::Transform3D::SetRotation
void SetRotation(double cosT, double sinT, const Point3D &axis)
RDGeom::Transform3D::SetRotation
void SetRotation(double angle, const Point3D &axis)
set the rotation matrix
RDGeom::Transform3D::SetRotationFromQuaternion
void SetRotationFromQuaternion(const double quaternion[4])
Set the rotation matrix from a quaternion.
RDNumeric::Matrix< double >::d_data
DATA_SPTR d_data
Definition Matrix.h:248
RDNumeric::SquareMatrix
Definition SquareMatrix.h:18
RDNumeric::SquareMatrix< double >::SquareMatrix
SquareMatrix()
Definition SquareMatrix.h:21
export.h
RDKIT_RDGEOMETRYLIB_EXPORT
#define RDKIT_RDGEOMETRYLIB_EXPORT
Definition export.h:449
RDGeom
Definition TorsionAngleContribs.h:17
RDGeom::AxisType
AxisType
Definition Transform.h:16
RDGeom::DIM_3D
const unsigned int DIM_3D
Definition Transform3D.h:20
RDNumeric
Definition AlignPoints.h:18