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 gets set to
31  the combination other and the current state of this transform
32  If this_old and this_new are the states of this object before and after this function
33  we have
34  this_new(point) = this_old(other(point))
35  */
36 
37  Transform3D() : RDNumeric::SquareMatrix<double>(DIM_3D,0.0) {
38  unsigned int i, id;
39  for (i = 0; i < DIM_3D; i++) {
40  id = i*(DIM_3D+1);
41  d_data[id] = 1.0;
42  }
43  }
44 
45  void setToIdentity();
46 
47  void TransformPoint(Point3D &pt) const;
48 
49  /*! \brief Set the translation vector
50  */
51  void SetTranslation(const Point3D &move);
52 
53  /*! \brief set the rotation matrix
54  *
55  * The rotation matrix is set to rotation by th specified angle
56  * about the specified axis
57  */
58  void SetRotation(double angle, AxisType axis);
59 
60  /*! \brief set the rotation matrix
61  *
62  * The rotation matrix is set to rotation by th specified angle
63  * about an arbitrary axis
64  */
65  void SetRotation(double angle, const Point3D &axis);
66  void SetRotation(double cosT,double sinT,const Point3D &axis);
67 
68  //! Set the rotation matrix from a quaternion
69  void SetRotationFromQuaternion(double quaternion[4]);
70 
71  //! Reflect the rotation
72  void Reflect();
73 
74  private:
75 
76  };
77 }
78 
79 /*! \brief Combine two transforms and return the results as a new transform
80  *
81  * The order is important here, on two transforms t1 and t2
82  * t3 = t1*t2
83  * The resulting transform t3 has the folliwng effect
84  * t3(point) = t1(t2(point))
85  */
87 
88 /*! \brief Transform a point:
89  *
90  */
92 
93 
94 #endif
95 
96 
AxisType
Definition: Transform.h:15
Transform3D()
Constructor.
Definition: Transform3D.h:37
void SetTranslation(const Point3D &move)
Set the translation vector.
void TransformPoint(Point3D &pt) const
SquareMatrix()
brief Square matrix of size N
Definition: SquareMatrix.h:19
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.