src/gromacs/math/coordinatetransformation.cpp

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  35 /*! \internal \file
  36  * \brief Implements coordinate transformation routines.
  37  *
  38  * \author Christian Blau <blau@kth.se>
  39  */
  40 #include "gmxpre.h"
  41
  42 #include "coordinatetransformation.h"
  43
  44 #include <vector>
  45
  46 #include "gromacs/math/vec.h"
  47
  48 namespace gmx
  49 {
  50 /********************************************************************
  51  * ScaleCoordinates::Impl
  52  */
  53
  54 class ScaleCoordinates::Impl
  55 {
  56     public:
  57         Impl(const RVec &scale);
  58         void inverseIgnoringZeroScale(ArrayRef<RVec> coordinates) const;
  59         void scale(ArrayRef<RVec> coordinates) const;
  60     private:
  61         RVec scale_;
  62 };
  63 ScaleCoordinates::Impl::Impl(const RVec &scale) : scale_ { scale }
  64 {
  65
  66 }
  67 void ScaleCoordinates::Impl::scale(ArrayRef<RVec> coordinates) const
  68 {
  69     for (auto &coordinate : coordinates)
  70     {
  71         coordinate[XX] *= scale_[XX];
  72         coordinate[YY] *= scale_[YY];
  73         coordinate[ZZ] *= scale_[ZZ];
  74     }
  75 }
  76
  77 void ScaleCoordinates::Impl::inverseIgnoringZeroScale(ArrayRef<RVec> coordinates) const
  78 {
  79     RVec inverseScale;
  80     for (int dimension = XX; dimension <= ZZ; ++dimension)
  81     {
  82         inverseScale[dimension] = scale_[dimension] != 0 ? 1. / scale_[dimension] : 1.;
  83     }
  84
  85     for (auto &coordinate : coordinates)
  86     {
  87         coordinate[XX] *= inverseScale[XX];
  88         coordinate[YY] *= inverseScale[YY];
  89         coordinate[ZZ] *= inverseScale[ZZ];
  90     }
  91 }
  92
  93 /********************************************************************
  94  * ScaleCoordinates
  95  */
  96
  97 ScaleCoordinates::ScaleCoordinates(const RVec &scale) : impl_ {new Impl(scale)}
  98 {
  99
 100 }
 101
 102 void ScaleCoordinates::operator()(ArrayRef<RVec> coordinates) const
 103 {
 104     impl_->scale(coordinates);
 105 }
 106
 107 void ScaleCoordinates::inverseIgnoringZeroScale(ArrayRef<RVec> coordinates) const
 108 {
 109     impl_->inverseIgnoringZeroScale(coordinates);
 110 }
 111
 112 ScaleCoordinates::~ScaleCoordinates() = default;
 113
 114 ScaleCoordinates::ScaleCoordinates(const ScaleCoordinates &other)
 115     : impl_(new Impl(*other.impl_))
 116 {
 117 }
 118
 119 ScaleCoordinates &ScaleCoordinates::operator=(const ScaleCoordinates &other)
 120 {
 121     *impl_ = *other.impl_;
 122     return *this;
 123 }
 124
 125 ScaleCoordinates::ScaleCoordinates(ScaleCoordinates &&) noexcept = default;
 126
 127 ScaleCoordinates &ScaleCoordinates::operator=(ScaleCoordinates &&) noexcept = default;
 128
 129 /********************************************************************
 130  * TranslateAndScale::Impl
 131  */
 132
 133 class TranslateAndScale::Impl
 134 {
 135     public:
 136         Impl(const RVec &scale, const RVec &translation);
 137         void transform(ArrayRef<RVec> coordinates) const;
 138         RVec scale_;
 139         RVec translation_;
 140 };
 141
 142 TranslateAndScale::Impl::Impl(const RVec &scale, const RVec &translation) :
 143     scale_ {scale}, translation_ {
 144     translation
 145 }
 146 {
 147 }
 148
 149 void TranslateAndScale::Impl::transform(ArrayRef<RVec> coordinates) const
 150 {
 151     for (auto &coordinate : coordinates)
 152     {
 153         coordinate     += translation_;
 154         coordinate[XX] *= scale_[XX];
 155         coordinate[YY] *= scale_[YY];
 156         coordinate[ZZ] *= scale_[ZZ];
 157     }
 158 }
 159
 160
 161 /********************************************************************
 162  * TranslateAndScale
 163  */
 164
 165 TranslateAndScale::TranslateAndScale(const RVec &scale, const RVec &translation) :
 166     impl_(new Impl(scale, translation))
 167 {
 168 }
 169
 170 void TranslateAndScale::operator()(ArrayRef<RVec> coordinates) const
 171 {
 172     impl_->transform(coordinates);
 173 }
 174
 175 ScaleCoordinates TranslateAndScale::scaleOperationOnly() const
 176 {
 177     return ScaleCoordinates {
 178                impl_->scale_
 179     };
 180 }
 181
 182 TranslateAndScale::~TranslateAndScale() = default;
 183
 184 TranslateAndScale::TranslateAndScale(const TranslateAndScale &other)
 185     : impl_(new Impl(*other.impl_))
 186 {
 187 }
 188
 189 TranslateAndScale &TranslateAndScale::operator=(const TranslateAndScale &other)
 190 {
 191     *impl_ = *other.impl_;
 192     return *this;
 193 }
 194
 195 TranslateAndScale::TranslateAndScale(TranslateAndScale &&) noexcept = default;
 196
 197 TranslateAndScale &TranslateAndScale::operator=(TranslateAndScale &&) noexcept = default;
 198
 199
 200 } // namespace gmx