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37 * Declares options for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
42 #ifndef GMX_APPLIED_FORCES_DENSITYFITTINGOPTIONS_H
43 #define GMX_APPLIED_FORCES_DENSITYFITTINGOPTIONS_H
47 #include "gromacs/mdtypes/imdpoptionprovider.h"
49 #include "densityfittingparameters.h"
55 * \brief Input data storage for density fitting
57 class DensityFittingOptions final : public IMdpOptionProvider
60 //! From IMdpOptionProvider
61 void initMdpTransform(IKeyValueTreeTransformRules * rules) override;
64 * Build mdp parameters for density fitting to be output after pre-processing.
65 * \param[in, out] builder the builder for the mdp options output KV-tree.
66 * \note This should be symmetrical to option initialization without
67 * employing manual prefixing with the section name string once
68 * the legacy code blocking this design is removed.
70 void buildMdpOutput(KeyValueTreeObjectBuilder *builder) const override;
73 * Connect option name and data.
75 void initMdpOptions(IOptionsContainerWithSections *options) override;
77 //! Report if this set of options is active
80 //! Process input options to parameters, including input file reading.
81 const DensityFittingParameters &buildParameters();
84 const std::string c_activeTag_ = "active";
85 DensityFittingParameters parameters_;