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35 /*! \libinternal \file
36 * \brief Declares coordinate transformation routines.
38 * \author Christian Blau <blau@kth.se>
41 * \ingroup module_math
43 #ifndef GMX_MATH_COORDINATETRANSFORMATION_H
44 #define GMX_MATH_COORDINATETRANSFORMATION_H
46 #include "gromacs/math/vectypes.h"
47 #include "gromacs/utility/classhelpers.h"
54 class ScaleCoordinates
57 //! Set up coordinate scaling with the scaling factor in each dimension
58 explicit ScaleCoordinates(const RVec& scale);
62 ScaleCoordinates(const ScaleCoordinates& other);
64 ScaleCoordinates& operator=(const ScaleCoordinates& other);
66 ScaleCoordinates(ScaleCoordinates&& other) noexcept;
68 ScaleCoordinates& operator=(ScaleCoordinates&& other) noexcept;
70 /*! \brief Perform a coordinate transformation on input coordinates.
71 * \param[in] coordinates to be transformed
73 void operator()(ArrayRef<RVec> coordinates) const;
74 /*! \brief Apply the inverse scale to coordinates, ignoring dimensions for which scale is zero.
75 * \param[in] coordinates to be transformed
77 void inverseIgnoringZeroScale(ArrayRef<RVec> coordinates) const;
81 PrivateImplPointer<Impl> impl_;
84 /*! \libinternal \brief Transform coordinates in three dimensions by first
85 * translating, then scaling them.
87 class TranslateAndScale
90 /*! \brief Construct a three-dimensional coordinate transformation.
91 * Coordinates are first translated, then scaled.
92 * \param[in] translation to be performed on the coordinates
93 * \param[in] scale to be applied to the coordinates
95 TranslateAndScale(const RVec& scale, const RVec& translation);
100 TranslateAndScale(const TranslateAndScale& other);
102 TranslateAndScale& operator=(const TranslateAndScale& other);
104 TranslateAndScale(TranslateAndScale&& other) noexcept;
106 TranslateAndScale& operator=(TranslateAndScale&& other) noexcept;
108 /*! \brief Perform a coordinate transformation on input coordinates.
109 * \param[in] coordinates to be transformed
111 void operator()(ArrayRef<RVec> coordinates) const;
113 /*! \brief Returns the scaling operation, discarding the translation.
115 ScaleCoordinates scaleOperationOnly() const;
119 PrivateImplPointer<Impl> impl_;
122 #endif // CoordinateTransformation