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/arrayref.h"
  48 #include "gromacs/utility/classhelpers.h"
  49
  50 namespace gmx
  51 {
  52
  53 class ScaleCoordinates
  54 {
  55     public:
  56         //! Set up coordinate scaling with the scaling factor in each dimension
  57         explicit ScaleCoordinates(const RVec &scale);
  58         ~ScaleCoordinates();
  59
  60         //! Copy constructor
  61         ScaleCoordinates(const ScaleCoordinates &other);
  62         //! Copy assignment
  63         ScaleCoordinates &operator=(const ScaleCoordinates &other);
  64         //! Move constructor
  65         ScaleCoordinates(ScaleCoordinates &&other) noexcept;
  66         //! Move assignment
  67         ScaleCoordinates &operator=(ScaleCoordinates &&other) noexcept;
  68
  69         /*! \brief Perform a coordinate transformation on input coordinates.
  70          * \param[in] coordinates to be transformed
  71          */
  72         void operator()(ArrayRef<RVec> coordinates) const;
  73         /*! \brief Apply the inverse scale to coordinates, ignoring dimensions for which scale is zero.
  74          * \param[in] coordinates to be transformed
  75          */
  76         void inverseIgnoringZeroScale(ArrayRef<RVec> coordinates) const;
  77     private:
  78         class Impl;
  79         PrivateImplPointer<Impl> impl_;
  80 };
  81
  82 /*! \libinternal \brief Transform coordinates in three dimensions by first
  83  * translating, then scaling them.
  84  */
  85 class TranslateAndScale
  86 {
  87     public:
  88
  89         /*! \brief Construct a three-dimensional coordinate transformation.
  90          * Coordinates are first translated, then scaled.
  91          * \param[in] translation to be performed on the coordinates
  92          * \param[in] scale to be applied to the coordinates
  93          */
  94         TranslateAndScale(const RVec &scale, const RVec &translation);
  95
  96         ~TranslateAndScale();
  97
  98         //! Copy constructor
  99         TranslateAndScale(const TranslateAndScale &other);
 100         //! Copy assignment
 101         TranslateAndScale &operator=(const TranslateAndScale &other);
 102         //! Move constructor
 103         TranslateAndScale(TranslateAndScale &&other) noexcept;
 104         //! Move assignment
 105         TranslateAndScale &operator=(TranslateAndScale &&other) noexcept;
 106
 107         /*! \brief Perform a coordinate transformation on input coordinates.
 108          * \param[in] coordinates to be transformed
 109          */
 110         void operator()(ArrayRef<RVec> coordinates) const;
 111
 112         /*! \brief Returns the scaling operation, discarding the translation.
 113          */
 114         ScaleCoordinates scaleOperationOnly() const;
 115
 116     private:
 117         class Impl;
 118         PrivateImplPointer<Impl> impl_;
 119 };
 120 }      // namespace gmx
 121 #endif // CoordinateTransformation