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37 * Implements amplitude lookup for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
44 #include "densityfittingamplitudelookup.h"
49 #include "gromacs/mdtypes/mdatom.h"
53 /********************************************************************
54 * DensityFittingAmplitudeLookup::Impl
57 class DensityFittingAmplitudeLookupImpl
60 DensityFittingAmplitudeLookupImpl() = default;
61 DensityFittingAmplitudeLookupImpl(const DensityFittingAmplitudeLookupImpl&) = default;
62 virtual ~DensityFittingAmplitudeLookupImpl() = default;
64 virtual const std::vector<real>& operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex) = 0;
65 virtual std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() = 0;
70 class UnitAmplitudes final : public DensityFittingAmplitudeLookupImpl
73 UnitAmplitudes() = default;
74 UnitAmplitudes(const UnitAmplitudes&) = default;
75 ~UnitAmplitudes() override = default;
76 std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() override;
77 const std::vector<real>& operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex) override;
80 std::vector<real> amplitude_;
83 std::unique_ptr<DensityFittingAmplitudeLookupImpl> UnitAmplitudes::clone()
85 return std::make_unique<UnitAmplitudes>(*this);
88 const std::vector<real>& UnitAmplitudes::operator()(const t_mdatoms& /*atoms*/, ArrayRef<const int> localIndex)
90 if (amplitude_.size() != localIndex.size())
92 amplitude_.resize(localIndex.size(), 1.);
98 class ChargesAsAmplitudes final : public DensityFittingAmplitudeLookupImpl
101 ChargesAsAmplitudes() = default;
102 ChargesAsAmplitudes(const ChargesAsAmplitudes&) = default;
103 ~ChargesAsAmplitudes() override = default;
104 std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() override;
105 const std::vector<real>& operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex) override;
108 std::vector<real> amplitude_;
111 std::unique_ptr<DensityFittingAmplitudeLookupImpl> ChargesAsAmplitudes::clone()
113 return std::make_unique<ChargesAsAmplitudes>(*this);
116 const std::vector<real>& ChargesAsAmplitudes::operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex)
118 if (amplitude_.size() != localIndex.size())
120 amplitude_.resize(localIndex.size());
123 std::transform(std::begin(localIndex), std::end(localIndex), std::begin(amplitude_),
124 [&atoms](gmx::index index) { return atoms.chargeA[index]; });
128 class MassesAsAmplitudes final : public DensityFittingAmplitudeLookupImpl
131 MassesAsAmplitudes() = default;
132 MassesAsAmplitudes(const MassesAsAmplitudes&) = default;
133 ~MassesAsAmplitudes() override = default;
134 std::unique_ptr<DensityFittingAmplitudeLookupImpl> clone() override;
135 const std::vector<real>& operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex) override;
138 std::vector<real> amplitude_;
141 std::unique_ptr<DensityFittingAmplitudeLookupImpl> MassesAsAmplitudes::clone()
143 return std::make_unique<MassesAsAmplitudes>(*this);
146 const std::vector<real>& MassesAsAmplitudes::operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex)
148 if (amplitude_.size() != localIndex.size())
150 amplitude_.resize(localIndex.size());
153 std::transform(std::begin(localIndex), std::end(localIndex), std::begin(amplitude_),
154 [&atoms](gmx::index index) { return atoms.massT[index]; });
160 /********************************************************************
161 * DensityFittingAmplitudeLookup
165 DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(const DensityFittingAmplitudeMethod& method)
169 case DensityFittingAmplitudeMethod::Unity:
170 impl_ = std::make_unique<UnitAmplitudes>();
172 case DensityFittingAmplitudeMethod::Mass:
173 impl_ = std::make_unique<MassesAsAmplitudes>();
175 case DensityFittingAmplitudeMethod::Charge:
176 impl_ = std::make_unique<ChargesAsAmplitudes>();
182 const std::vector<real>& DensityFittingAmplitudeLookup::operator()(const t_mdatoms& atoms,
183 ArrayRef<const int> localIndex)
185 return (*impl_)(atoms, localIndex);
188 DensityFittingAmplitudeLookup::~DensityFittingAmplitudeLookup() = default;
190 DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(const DensityFittingAmplitudeLookup& other) :
191 impl_(other.impl_->clone())
195 DensityFittingAmplitudeLookup& DensityFittingAmplitudeLookup::operator=(const DensityFittingAmplitudeLookup& other)
197 impl_ = other.impl_->clone();
201 DensityFittingAmplitudeLookup::DensityFittingAmplitudeLookup(DensityFittingAmplitudeLookup&&) noexcept = default;
203 DensityFittingAmplitudeLookup& DensityFittingAmplitudeLookup::
204 operator=(DensityFittingAmplitudeLookup&&) noexcept = default;