src/gromacs/math/coordinatetransformation.h

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  35 /*! \libinternal \file
  36  * \brief Declares coordinate transformation routines.
  37  *
  38  * \author Christian Blau <blau@kth.se>
  39  *
  40  * \inlibraryapi
  41  * \ingroup module_math
  42  */
  43 #ifndef GMX_MATH_COORDINATETRANSFORMATION_H
  44 #define GMX_MATH_COORDINATETRANSFORMATION_H
  45
  46 #include "gromacs/math/vectypes.h"
  47 #include "gromacs/utility/classhelpers.h"
  48
  49 #include "matrix.h"
  50
  51 namespace gmx
  52 {
  53
  54 template<typename>
  55 class ArrayRef;
  56 class ScaleCoordinates
  57 {
  58 public:
  59     //! Set up coordinate scaling with the scaling factor in each dimension
  60     explicit ScaleCoordinates(const RVec& scale);
  61     ~ScaleCoordinates();
  62
  63     //! Copy constructor
  64     ScaleCoordinates(const ScaleCoordinates& other);
  65     //! Copy assignment
  66     ScaleCoordinates& operator=(const ScaleCoordinates& other);
  67     //! Move constructor
  68     ScaleCoordinates(ScaleCoordinates&& other) noexcept;
  69     //! Move assignment
  70     ScaleCoordinates& operator=(ScaleCoordinates&& other) noexcept;
  71
  72     /*! \brief Perform a coordinate transformation on input coordinates.
  73      * \param[in] coordinates to be transformed
  74      */
  75     void operator()(ArrayRef<RVec> coordinates) const;
  76
  77     /*! \brief Perform a coordinate transformation on an input coordinate.
  78      * \param[in] coordinate to be transformed
  79      */
  80     void operator()(RVec* coordinate) const;
  81
  82     /*! \brief Apply the inverse scale to coordinates, ignoring dimensions for which scale is zero.
  83      * \param[in] coordinates to be transformed
  84      */
  85     void inverseIgnoringZeroScale(ArrayRef<RVec> coordinates) const;
  86
  87     /*! \brief Apply the inverse scale to a coordinate, ignoring dimensions for which scale is zero.
  88      * \param[in] coordinate to be transformed
  89      */
  90     void inverseIgnoringZeroScale(RVec* coordinate) const;
  91
  92 private:
  93     class Impl;
  94     PrivateImplPointer<Impl> impl_;
  95 };
  96
  97 /*! \libinternal \brief Transform coordinates in three dimensions by first
  98  * translating, then scaling them.
  99  */
 100 class TranslateAndScale
 101 {
 102 public:
 103     /*! \brief Construct a three-dimensional coordinate transformation.
 104      * Coordinates are first translated, then scaled.
 105      * \param[in] translation to be performed on the coordinates
 106      * \param[in] scale to be applied to the coordinates
 107      */
 108     TranslateAndScale(const RVec& scale, const RVec& translation);
 109
 110     ~TranslateAndScale();
 111
 112     //! Copy constructor
 113     TranslateAndScale(const TranslateAndScale& other);
 114     //! Copy assignment
 115     TranslateAndScale& operator=(const TranslateAndScale& other);
 116     //! Move constructor
 117     TranslateAndScale(TranslateAndScale&& other) noexcept;
 118     //! Move assignment
 119     TranslateAndScale& operator=(TranslateAndScale&& other) noexcept;
 120
 121     /*! \brief Perform a coordinate transformation on input coordinates.
 122      * \param[in] coordinates to be transformed
 123      */
 124     void operator()(ArrayRef<RVec> coordinates) const;
 125
 126     /*! \brief Perform a coordinate transformation on a coordinate.
 127      * \param[in] coordinate to be transformed
 128      */
 129     void operator()(RVec* coordinate) const;
 130
 131     /*! \brief Returns the scaling operation, discarding the translation.
 132      */
 133     ScaleCoordinates scaleOperationOnly() const;
 134
 135 private:
 136     class Impl;
 137     PrivateImplPointer<Impl> impl_;
 138 };
 139
 140 /*! \libinternal
 141  * \brief Affine transformation of three-dimensional coordinates.
 142  *
 143  * Perfoms in-place coordinate transformations.
 144  *
 145  * Coordinates are first multiplied by a matrix, then translated.
 146  */
 147 class AffineTransformation
 148 {
 149 public:
 150     /*! \brief Construct a three-dimensional affine transformation.
 151      * \param[in] matrix to be applied to the vectors
 152      * \param[in] translation to be performed on the vectors
 153      */
 154     AffineTransformation(Matrix3x3ConstSpan matrix, const RVec& translation);
 155
 156     /*! \brief Perform an affine transformation on input vectors.
 157      * \param[in,out] vectors to be transformed in-place
 158      */
 159     void operator()(ArrayRef<RVec> vectors) const;
 160
 161     /*! \brief Perform an affine transformation on a vector.
 162      * \param[in,out] vector to be transformed in-place
 163      */
 164     void operator()(RVec* vector) const;
 165
 166 private:
 167     //! The matrix describing the affine transformation A(x) = matrix_ * x + translation_
 168     Matrix3x3 matrix_;
 169     //! The translation vector describing the affine transformation A(x) = matrix * x + translation
 170     RVec translation_;
 171 };
 172
 173 } // namespace gmx
 174 #endif // CoordinateTransformation