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37 * Declares data structure and utilities for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
44 #include "densityfitting.h"
46 #include "gromacs/mdrunutility/mdmodulenotification.h"
47 #include "gromacs/mdtypes/imdmodule.h"
48 #include "gromacs/utility/keyvaluetreebuilder.h"
50 #include "densityfittingforceprovider.h"
51 #include "densityfittingoptions.h"
52 #include "densityfittingoutputprovider.h"
58 class IMdpOptionProvider;
59 class DensityFittingForceProvider;
65 * \brief Density fitting
67 * Class that implements the density fitting forces and potential
68 * \note the virial calculation is not yet implemented
70 class DensityFitting final : public IMDModule
73 /*! \brief Construct the density fitting module.
75 * \param[in] notifier allows the module to subscribe to notifications from MdModules.
77 * The density fitting code subscribes to these notifications:
78 * - setting atom group indices in the densityFittingOptions_ by
79 * taking a parmeter const IndexGroupsAndNames &
80 * - storing its internal parameters in a tpr file by writing to a
81 * key-value-tree during pre-processing by a function taking a
82 * KeyValueTreeObjectBuilder as parameter
83 * - reading its internal parameters from a key-value-tree during
84 * simulation setup by taking a const KeyValueTreeObject & parameter
86 explicit DensityFitting(MdModulesNotifier *notifier)
88 // Callbacks for several kinds of MdModuleNotification are created
89 // and subscribed, and will be dispatched correctly at run time
90 // based on the type of the parameter required by the lambda.
92 // Setting atom group indices
93 const auto setFitGroupIndicesFunction = [this](const IndexGroupsAndNames &indexGroupsAndNames) {
94 densityFittingOptions_.setFitGroupIndices(indexGroupsAndNames);
96 notifier->notifier_.subscribe(setFitGroupIndicesFunction);
98 // Writing internal parameters during pre-processing
99 const auto writeInternalParametersFunction = [this](KeyValueTreeObjectBuilder treeBuilder) {
100 densityFittingOptions_.writeInternalParametersToKvt(treeBuilder);
102 notifier->notifier_.subscribe(writeInternalParametersFunction);
104 // Reading internal parameters during simulation setup
105 const auto readInternalParametersFunction = [this](const KeyValueTreeObject &tree) {
106 densityFittingOptions_.readInternalParametersFromKvt(tree);
108 notifier->notifier_.subscribe(readInternalParametersFunction);
111 //! From IMDModule; this class provides the mdpOptions itself
112 IMdpOptionProvider *mdpOptionProvider() override { return &densityFittingOptions_; }
114 //! Add this module to the force providers if active
115 void initForceProviders(ForceProviders *forceProviders) override
117 if (densityFittingOptions_.active())
119 const auto ¶meters = densityFittingOptions_.buildParameters();
120 forceProvider_ = std::make_unique<DensityFittingForceProvider>(parameters);
121 forceProviders->addForceProvider(forceProvider_.get());
125 //! This MDModule provides its own output
126 IMDOutputProvider *outputProvider() override { return &densityFittingOutputProvider_; }
129 //! The output provider
130 DensityFittingOutputProvider densityFittingOutputProvider_;
131 //! The options provided for density fitting
132 DensityFittingOptions densityFittingOptions_;
133 //! Object that evaluates the forces
134 std::unique_ptr<DensityFittingForceProvider> forceProvider_;
139 std::unique_ptr<IMDModule> DensityFittingModuleInfo::create(MdModulesNotifier * notifier)
141 return std::make_unique<DensityFitting>(notifier);
144 const std::string DensityFittingModuleInfo::name_ = "density-guided-simulation";