RDKit
Open-source cheminformatics and machine learning.
Transform3D.h
Go to the documentation of this file.
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//
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// Copyright (C) 2005-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <
RDGeneral/export.h
>
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#ifndef __RD_TRANSFORM3D_H__
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#define __RD_TRANSFORM3D_H__
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#include "
Transform.h
"
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#include <
Numerics/SquareMatrix.h
>
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namespace
RDGeom
{
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class
Point3D;
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const
unsigned
int
DIM_3D
= 4;
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class
RDKIT_RDGEOMETRYLIB_EXPORT
Transform3D
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:
public
RDNumeric::SquareMatrix
<double> {
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public
:
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//! Constructor
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/*!
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Initialize to an identity matrix transformation.
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This is a 4x4 matrix that includes the rotation and translation parts
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see Foley's "Introduction to Computer Graphics" for the representation
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Operator *= and = are provided by the parent class square matrix.
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Operator *= needs some explanation, since the order matters. This transform
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gets set to
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the combination other and the current state of this transform
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If this_old and this_new are the states of this object before and after this
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function
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we have
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this_new(point) = this_old(other(point))
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*/
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Transform3D
() :
RDNumeric
::SquareMatrix<double>(
DIM_3D
, 0.0) {
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unsigned
int
i, id;
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for
(i = 0; i <
DIM_3D
; i++) {
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id
= i * (
DIM_3D
+ 1);
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d_data[id] = 1.0;
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}
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}
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void
setToIdentity();
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void
TransformPoint(
Point3D
&pt)
const
;
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/*! \brief Set the translation vector
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*/
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void
SetTranslation(
const
Point3D
&move);
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/*! \brief set the rotation matrix
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*
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* The rotation matrix is set to rotation by th specified angle
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* about the specified axis
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*/
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void
SetRotation(
double
angle,
AxisType
axis);
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/*! \brief set the rotation matrix
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*
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* The rotation matrix is set to rotation by th specified angle
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* about an arbitrary axis
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*/
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void
SetRotation(
double
angle,
const
Point3D
&axis);
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void
SetRotation(
double
cosT,
double
sinT,
const
Point3D
&axis);
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//! Set the rotation matrix from a quaternion
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void
SetRotationFromQuaternion(
double
quaternion[4]);
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//! Reflect the rotation
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void
Reflect();
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private
:
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};
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}
// namespace RDGeom
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/*! \brief Combine two transforms and return the results as a new transform
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*
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* The order is important here, on two transforms t1 and t2
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* t3 = t1*t2
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* The resulting transform t3 has the folliwng effect
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* t3(point) = t1(t2(point))
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*/
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RDKIT_RDGEOMETRYLIB_EXPORT
RDGeom::Transform3D
operator*
(
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const
RDGeom::Transform3D
&t1,
const
RDGeom::Transform3D
&t2);
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/*! \brief Transform a point:
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*
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*/
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RDKIT_RDGEOMETRYLIB_EXPORT
RDGeom::Point3D
operator*
(
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const
RDGeom::Transform3D
&t,
const
RDGeom::Point3D
&pt);
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#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
Geometry
Transform3D.h
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