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37 * Declares amplitude lookup for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
42 #ifndef GMX_APPLIED_FORCES_DENSITYFITTINGAMPLITUDELOOKUP_H
43 #define GMX_APPLIED_FORCES_DENSITYFITTINGAMPLITUDELOOKUP_H
48 #include "gromacs/utility/arrayref.h"
49 #include "gromacs/utility/enumerationhelpers.h"
50 #include "gromacs/utility/real.h"
58 * The methods that determine how amplitudes are spread on a grid in density guided simulations.
60 enum class DensityFittingAmplitudeMethod
62 Unity, //!< same spread amplitude, unity, for all atoms
63 Mass, //!< atom mass is the spread amplitude
64 Charge, //!< partial charge determines the spread amplitude
68 //! The names of the methods to determine the amplitude of the atoms to be spread on a grid
69 const EnumerationArray<DensityFittingAmplitudeMethod, const char* const> c_densityFittingAmplitudeMethodNames = {
70 { "unity", "mass", "charge" }
73 class DensityFittingAmplitudeLookupImpl;
75 /*! \internal \brief Class that translates atom properties into amplitudes.
78 class DensityFittingAmplitudeLookup
81 //! Construct force provider for density fitting from its parameters
82 explicit DensityFittingAmplitudeLookup(const DensityFittingAmplitudeMethod& method);
83 ~DensityFittingAmplitudeLookup();
85 DensityFittingAmplitudeLookup(const DensityFittingAmplitudeLookup& other);
87 DensityFittingAmplitudeLookup& operator=(const DensityFittingAmplitudeLookup& other);
89 DensityFittingAmplitudeLookup(DensityFittingAmplitudeLookup&& other) noexcept;
91 DensityFittingAmplitudeLookup& operator=(DensityFittingAmplitudeLookup&& other) noexcept;
92 /*! \brief Return the amplitudes for spreading atoms of a given local index.
93 * \param[in] atoms the atom information
94 * \param[in] localIndex the local atom indices
97 const std::vector<real>& operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex);
100 std::unique_ptr<DensityFittingAmplitudeLookupImpl> impl_;
105 #endif // GMX_APPLIED_FORCES_DENSITYFITTINGAMPLITUDELOOKUP_H