RDKit
Open-source cheminformatics and machine learning.
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 #ifndef __RD_TRANSFORM3D_H__
11 #define __RD_TRANSFORM3D_H__
12 
13 #include "Transform.h"
14 
15 #include <Numerics/SquareMatrix.h>
16 
17 namespace RDGeom {
18 class Point3D;
19 const unsigned int DIM_3D = 4;
20 
21 class Transform3D : public RDNumeric::SquareMatrix<double> {
22  public:
23  //! Constructor
24  /*!
25  Initialize to an identity matrix transformation.
26  This is a 4x4 matrix that includes the rotation and translation parts
27  see Foley's "Introduction to Computer Graphics" for the representation
28 
29  Operator *= and = are provided by the parent class square matrix.
30  Operator *= needs some explanation, since the order matters. This transform
31  gets set to
32  the combination other and the current state of this transform
33  If this_old and this_new are the states of this object before and after this
34  function
35  we have
36  this_new(point) = this_old(other(point))
37  */
38 
39  Transform3D() : RDNumeric::SquareMatrix<double>(DIM_3D, 0.0) {
40  unsigned int i, id;
41  for (i = 0; i < DIM_3D; i++) {
42  id = i * (DIM_3D + 1);
43  d_data[id] = 1.0;
44  }
45  }
46 
47  void setToIdentity();
48 
49  void TransformPoint(Point3D &pt) const;
50 
51  /*! \brief Set the translation vector
52  */
53  void SetTranslation(const Point3D &move);
54 
55  /*! \brief set the rotation matrix
56  *
57  * The rotation matrix is set to rotation by th specified angle
58  * about the specified axis
59  */
60  void SetRotation(double angle, AxisType axis);
61 
62  /*! \brief set the rotation matrix
63  *
64  * The rotation matrix is set to rotation by th specified angle
65  * about an arbitrary axis
66  */
67  void SetRotation(double angle, const Point3D &axis);
68  void SetRotation(double cosT, double sinT, const Point3D &axis);
69 
70  //! Set the rotation matrix from a quaternion
71  void SetRotationFromQuaternion(double quaternion[4]);
72 
73  //! Reflect the rotation
74  void Reflect();
75 
76  private:
77 };
78 }
79 
80 /*! \brief Combine two transforms and return the results as a new transform
81  *
82  * The order is important here, on two transforms t1 and t2
83  * t3 = t1*t2
84  * The resulting transform t3 has the folliwng effect
85  * t3(point) = t1(t2(point))
86  */
88  const RDGeom::Transform3D &t2);
89 
90 /*! \brief Transform a point:
91  *
92  */
94  const RDGeom::Point3D &pt);
95 
96 #endif
AxisType
Definition: Transform.h:15
Transform3D()
Constructor.
Definition: Transform3D.h:39
void SetTranslation(const Point3D &move)
Set the translation vector.
void TransformPoint(Point3D &pt) const
SquareMatrix()
brief Square matrix of size N
Definition: SquareMatrix.h:20
void SetRotation(double angle, AxisType axis)
set the rotation matrix
void Reflect()
Reflect the rotation.
RDGeom::Point3D operator*(const RDGeom::Point3D &p1, double v)
const unsigned int DIM_3D
Definition: Transform3D.h:19
void SetRotationFromQuaternion(double quaternion[4])
Set the rotation matrix from a quaternion.