src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements amplitude lookup for density fitting
  38  *
  39  * \author Christian Blau <blau@kth.se>
  40  * \ingroup module_applied_forces
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "densityfittingamplitudelookup.h"
  45
  46 #include <algorithm>
  47 #include <vector>
  48
  49 #include "gromacs/utility/basedefinitions.h"
  50 #include "gromacs/utility/arrayref.h"
  51
  52 namespace gmx
  53 {
  54 /********************************************************************
  55  * DensityFittingAmplitudeLookup::Impl
  56  */
  57
  58 class DensityFittingAmplitudeLookupImpl
  59 {
  60 public:
  61     DensityFittingAmplitudeLookupImpl()                                         = default;
  62     DensityFittingAmplitudeLookupImpl(const DensityFittingAmplitudeLookupImpl&) = default;
  63     virtual ~DensityFittingAmplitudeLookupImpl()                                = default;
  64
  65     virtual const std::vector<real>& operator()(ArrayRef<const real> /*chargeA*/,
  66                                                 ArrayRef<const real> /*massT*/,
  67                                                 ArrayRef<const int> localIndex) = 0;
  68     virtual std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone()          = 0;
  69 };
  70
  71 namespace
  72 {
  73 class UnitAmplitudes final : public DensityFittingAmplitudeLookupImpl
  74 {
  75 public:
  76     UnitAmplitudes()                      = default;
  77     UnitAmplitudes(const UnitAmplitudes&) = default;
  78     ~UnitAmplitudes() override            = default;
  79     std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() override;
  80     const std::vector<real>&                           operator()(ArrayRef<const real> /*chargeA*/,
  81                                         ArrayRef<const real> /*massT*/,
  82                                         ArrayRef<const int> localIndex) override;
  83
  84 private:
  85     std::vector<real> amplitude_;
  86 };
  87
  88 std::unique_ptr<DensityFittingAmplitudeLookupImpl> UnitAmplitudes::clone()
  89 {
  90     return std::make_unique<UnitAmplitudes>(*this);
  91 };
  92
  93 const std::vector<real>& UnitAmplitudes::operator()(ArrayRef<const real> /*chargeA*/,
  94                                                     ArrayRef<const real> /*massT*/,
  95                                                     ArrayRef<const int> localIndex)
  96 {
  97     if (amplitude_.size() != localIndex.size())
  98     {
  99         amplitude_.resize(localIndex.size(), 1.);
 100     }
 101
 102     return amplitude_;
 103 }
 104
 105 class ChargesAsAmplitudes final : public DensityFittingAmplitudeLookupImpl
 106 {
 107 public:
 108     ChargesAsAmplitudes()                           = default;
 109     ChargesAsAmplitudes(const ChargesAsAmplitudes&) = default;
 110     ~ChargesAsAmplitudes() override                 = default;
 111     std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() override;
 112     const std::vector<real>&                           operator()(ArrayRef<const real> chargeA,
 113                                         ArrayRef<const real> /*massT*/,
 114                                         ArrayRef<const int> localIndex) override;
 115
 116 private:
 117     std::vector<real> amplitude_;
 118 };
 119
 120 std::unique_ptr<DensityFittingAmplitudeLookupImpl> ChargesAsAmplitudes::clone()
 121 {
 122     return std::make_unique<ChargesAsAmplitudes>(*this);
 123 };
 124
 125 const std::vector<real>& ChargesAsAmplitudes::operator()(ArrayRef<const real> chargeA,
 126                                                          ArrayRef<const real> /*massT*/,
 127                                                          ArrayRef<const int> localIndex)
 128 {
 129     if (amplitude_.size() != localIndex.size())
 130     {
 131         amplitude_.resize(localIndex.size());
 132     }
 133
 134     std::transform(std::begin(localIndex),
 135                    std::end(localIndex),
 136                    std::begin(amplitude_),
 137                    [&chargeA](gmx::index index) { return chargeA[index]; });
 138     return amplitude_;
 139 }
 140
 141 class MassesAsAmplitudes final : public DensityFittingAmplitudeLookupImpl
 142 {
 143 public:
 144     MassesAsAmplitudes()                          = default;
 145     MassesAsAmplitudes(const MassesAsAmplitudes&) = default;
 146     ~MassesAsAmplitudes() override                = default;
 147     std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() override;
 148     const std::vector<real>&                           operator()(ArrayRef<const real> /*chargeA*/,
 149                                         ArrayRef<const real> massT,
 150                                         ArrayRef<const int>  localIndex) override;
 151
 152 private:
 153     std::vector<real> amplitude_;
 154 };
 155
 156 std::unique_ptr<DensityFittingAmplitudeLookupImpl> MassesAsAmplitudes::clone()
 157 {
 158     return std::make_unique<MassesAsAmplitudes>(*this);
 159 };
 160
 161 const std::vector<real>& MassesAsAmplitudes::operator()(ArrayRef<const real> /*chargeA*/,
 162                                                         ArrayRef<const real> massT,
 163                                                         ArrayRef<const int>  localIndex)
 164 {
 165     if (amplitude_.size() != localIndex.size())
 166     {
 167         amplitude_.resize(localIndex.size());
 168     }
 169
 170     std::transform(std::begin(localIndex),
 171                    std::end(localIndex),
 172                    std::begin(amplitude_),
 173                    [&massT](gmx::index index) { return massT[index]; });
 174     return amplitude_;
 175 }
 176
 177 } // namespace
 178
 179 /********************************************************************
 180  * DensityFittingAmplitudeLookup
 181  */
 182
 183
 184 DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(const DensityFittingAmplitudeMethod& method)
 185 {
 186     switch (method)
 187     {
 188         case DensityFittingAmplitudeMethod::Unity:
 189             impl_ = std::make_unique<UnitAmplitudes>();
 190             break;
 191         case DensityFittingAmplitudeMethod::Mass:
 192             impl_ = std::make_unique<MassesAsAmplitudes>();
 193             break;
 194         case DensityFittingAmplitudeMethod::Charge:
 195             impl_ = std::make_unique<ChargesAsAmplitudes>();
 196             break;
 197         default: break;
 198     }
 199 }
 200
 201 const std::vector<real>& DensityFittingAmplitudeLookup::operator()(ArrayRef<const real> chargeA,
 202                                                                    ArrayRef<const real> massT,
 203                                                                    ArrayRef<const int>  localIndex)
 204 {
 205     return (*impl_)(chargeA, massT, localIndex);
 206 }
 207
 208 DensityFittingAmplitudeLookup::~DensityFittingAmplitudeLookup() = default;
 209
 210 DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(const DensityFittingAmplitudeLookup& other) :
 211     impl_(other.impl_->clone())
 212 {
 213 }
 214
 215 DensityFittingAmplitudeLookup& DensityFittingAmplitudeLookup::operator=(const DensityFittingAmplitudeLookup& other)
 216 {
 217     impl_ = other.impl_->clone();
 218     return *this;
 219 }
 220
 221 DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(DensityFittingAmplitudeLookup&&) noexcept = default;
 222
 223 DensityFittingAmplitudeLookup&
 224 DensityFittingAmplitudeLookup::operator=(DensityFittingAmplitudeLookup&&) noexcept = default;
 225
 226 } // namespace gmx