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 #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 
18 namespace RDGeom {
19 class Point3D;
20 const unsigned int DIM_3D = 4;
21 
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  unsigned int i, id;
43  for (i = 0; i < DIM_3D; i++) {
44  id = i * (DIM_3D + 1);
45  d_data[id] = 1.0;
46  }
47  }
48 
49  void setToIdentity();
50 
51  void TransformPoint(Point3D &pt) const;
52 
53  /*! \brief Set the translation vector
54  */
55  void SetTranslation(const Point3D &move);
56 
57  /*! \brief set the rotation matrix
58  *
59  * The rotation matrix is set to rotation by th specified angle
60  * about the specified axis
61  */
62  void SetRotation(double angle, AxisType axis);
63 
64  /*! \brief set the rotation matrix
65  *
66  * The rotation matrix is set to rotation by th specified angle
67  * about an arbitrary axis
68  */
69  void SetRotation(double angle, const Point3D &axis);
70  void SetRotation(double cosT, double sinT, const Point3D &axis);
71 
72  //! Set the rotation matrix from a quaternion
73  void SetRotationFromQuaternion(double quaternion[4]);
74 
75  //! Reflect the rotation
76  void Reflect();
77 
78  private:
79 };
80 } // namespace RDGeom
81 
82 /*! \brief Combine two transforms and return the results as a new transform
83  *
84  * The order is important here, on two transforms t1 and t2
85  * t3 = t1*t2
86  * The resulting transform t3 has the folliwng effect
87  * t3(point) = t1(t2(point))
88  */
90  const RDGeom::Transform3D &t1, const RDGeom::Transform3D &t2);
91 
92 /*! \brief Transform a point:
93  *
94  */
96  const RDGeom::Transform3D &t, const RDGeom::Point3D &pt);
97 
98 #endif
RDNumeric::SquareMatrix
Definition: SquareMatrix.h:18
RDGeom
Definition: TorsionAngleM6.h:20
RDGeom::Point3D
Definition: point.h:46
Transform.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.
RDGeom::AxisType
AxisType
Definition: Transform.h:16
RDKIT_RDGEOMETRYLIB_EXPORT
#define RDKIT_RDGEOMETRYLIB_EXPORT
Definition: export.h:515
RDGeom::Transform3D::Transform3D
Transform3D()
Constructor.
Definition: Transform3D.h:41
RDGeom::Transform3D
Definition: Transform3D.h:22
RDGeom::DIM_3D
const unsigned int DIM_3D
Definition: Transform3D.h:20
RDNumeric
Definition: AlignPoints.h:18
SquareMatrix.h
export.h