// // 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. // #include #ifndef __RD_TRANSFORM3D_H__ #define __RD_TRANSFORM3D_H__ #include "Transform.h" #include namespace RDGeom { class Point3D; const unsigned int DIM_3D = 4; class RDKIT_RDGEOMETRYLIB_EXPORT Transform3D : public RDNumeric::SquareMatrix { 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(DIM_3D, 0.0) { for (unsigned int i = 0; i < DIM_3D; i++) { unsigned int id = i * (DIM_3D + 1); d_data[id] = 1.0; } } Transform3D(const Transform3D &t) = default; Transform3D(Transform3D &&t) = default; ~Transform3D() = default; Transform3D &operator=(const Transform3D &t) = default; Transform3D &operator=(Transform3D &&t) = default; void setToIdentity(); void TransformPoint(Point3D &pt) const; void TransformPoint(double *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 the 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 the specified angle * about an arbitrary axis. * Note: if the axis is not a unit vector scaling will also occur. * This can be ensured by a call to Point3D#normalize() prior to calling * this method */ 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(const double quaternion[4]); //! Reflect the rotation void Reflect(); private: }; } // namespace RDGeom /*! \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 following effect * t3(point) = t1(t2(point)) */ RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Transform3D operator*( const RDGeom::Transform3D &t1, const RDGeom::Transform3D &t2); /*! \brief Transform a point: * */ RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Point3D operator*( const RDGeom::Transform3D &t, const RDGeom::Point3D &pt); #endif