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37 * Declares force provider for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
42 #ifndef GMX_APPLIED_FORCES_DENSITYFITTINGFORCEPROVIDER_H
43 #define GMX_APPLIED_FORCES_DENSITYFITTINGFORCEPROVIDER_H
47 #include "gromacs/domdec/localatomset.h"
48 #include "gromacs/math/coordinatetransformation.h"
49 #include "gromacs/math/exponentialmovingaverage.h"
50 #include "gromacs/mdspan/extensions.h"
51 #include "gromacs/mdtypes/iforceprovider.h"
52 #include "gromacs/utility/classhelpers.h"
57 struct DensityFittingParameters;
60 * \brief Parameters defining the internal density fitting force provider state.
62 struct DensityFittingForceProviderState
64 /*! \brief The steps since the last force calculation.
65 * Used if density fitting is to be calculated every N steps.
67 std::int64_t stepsSinceLastCalculation_ = 0;
68 //! The state of the exponential moving average of the similarity measure
69 ExponentialMovingAverageState exponentialMovingAverageState_ = {};
70 //! An additional factor scaling the force for adaptive force scaling
71 real adaptiveForceConstantScale_ = 1.0_real;
75 * Implements IForceProvider for density-fitting forces.
77 class DensityFittingForceProvider final : public IForceProvider
80 //! Construct force provider for density fitting from its parameters
81 DensityFittingForceProvider(const DensityFittingParameters& parameters,
82 basic_mdspan<const float, dynamicExtents3D> referenceDensity,
83 const TranslateAndScale& transformationToDensityLattice,
84 const LocalAtomSet& localAtomSet,
86 double simulationTimeStep,
87 const DensityFittingForceProviderState& state);
88 ~DensityFittingForceProvider();
89 /*!\brief Calculate forces that maximise goodness-of-fit with a reference density map.
90 * \param[in] forceProviderInput input for force provider
91 * \param[out] forceProviderOutput output for force provider
93 void calculateForces(const ForceProviderInput& forceProviderInput,
94 ForceProviderOutput* forceProviderOutput) override;
96 //! Return the state of the forceprovider.
97 DensityFittingForceProviderState state();
101 PrivateImplPointer<Impl> impl_;
106 #endif // GMX_APPLIED_FORCES_DENSITYFITTINGFORCEPROVIDER_H