/usr/include/rdkit/Geometry/Transform3D.h is in librdkit-dev 201503-3.
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// Copyright (C) 2005-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef __RD_TRANSFORM3D_H__
#define __RD_TRANSFORM3D_H__
#include "Transform.h"
#include <Numerics/SquareMatrix.h>
namespace RDGeom {
class Point3D;
const unsigned int DIM_3D=4;
class Transform3D : public RDNumeric::SquareMatrix<double> {
public:
//! Constructor
/*!
Initialize to an identity matrix transformation.
This is a 4x4 matrix that includes the rotation and translation parts
see Foley's "Introduction to Computer Graphics" for the representation
Operator *= and = are provided by the parent class square matrix.
Operator *= needs some explanation, since the order matters. This transform gets set to
the combination other and the current state of this transform
If this_old and this_new are the states of this object before and after this function
we have
this_new(point) = this_old(other(point))
*/
Transform3D() : RDNumeric::SquareMatrix<double>(DIM_3D,0.0) {
unsigned int i, id;
for (i = 0; i < DIM_3D; i++) {
id = i*(DIM_3D+1);
d_data[id] = 1.0;
}
}
void setToIdentity();
void TransformPoint(Point3D &pt) const;
/*! \brief Set the translation vector
*/
void SetTranslation(const Point3D &move);
/*! \brief set the rotation matrix
*
* The rotation matrix is set to rotation by th specified angle
* about the specified axis
*/
void SetRotation(double angle, AxisType axis);
/*! \brief set the rotation matrix
*
* The rotation matrix is set to rotation by th specified angle
* about an arbitrary axis
*/
void SetRotation(double angle, const Point3D &axis);
void SetRotation(double cosT,double sinT,const Point3D &axis);
//! Set the rotation matrix from a quaternion
void SetRotationFromQuaternion(double quaternion[4]);
//! Reflect the rotation
void Reflect();
private:
};
}
/*! \brief Combine two transforms and return the results as a new transform
*
* The order is important here, on two transforms t1 and t2
* t3 = t1*t2
* The resulting transform t3 has the folliwng effect
* t3(point) = t1(t2(point))
*/
RDGeom::Transform3D operator* (const RDGeom::Transform3D &t1, const RDGeom::Transform3D &t2);
/*! \brief Transform a point:
*
*/
RDGeom::Point3D operator* (const RDGeom::Transform3D &t, const RDGeom::Point3D &pt);
#endif
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