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35 /*! \libinternal \file
37 * Declares gmx::MDModules.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_mdrun
43 #ifndef GMX_MDRUN_MDMODULES_H
44 #define GMX_MDRUN_MDMODULES_H
46 #include "gromacs/mdrun/mdmodulenotification.h"
47 #include "gromacs/utility/classhelpers.h"
49 struct ForceProviders;
56 class KeyValueTreeObjectBuilder;
57 class KeyValueTreeObject;
58 class IKeyValueTreeErrorHandler;
59 class IKeyValueTreeTransformRules;
60 class IMDOutputProvider;
61 class KeyValueTreeObject;
62 class KeyValueTreeBuilder;
64 class LocalAtomSetManager;
66 /*! \libinternal \brief
67 * \brief Signals that the communication record is set up and provides this record.
69 struct CommunicationIsSetup
71 //! The communication record that is set up.
72 const t_commrec &communicationRecord_;
76 /*! \libinternal \brief
77 * Manages the collection of all modules used for mdrun.
79 * This class acts as a central place for constructing modules for mdrun
80 * and wiring up dependencies between them. This class should be the only
81 * place that contains the full list of modules, although in the future, some
82 * code (e.g., in tools) may benefit from the ability to only create one or a
83 * few modules and use them.
85 * The general idea is that each module takes care of its own data rather than
86 * mdrun having to know about all the details of each type of force calculation.
87 * Initially this is applied for simple things like electric field calculations
88 * but later more complex forces will be supported too.
90 * Currently, where the set of modules needs to be accessed, either a pointer
91 * to MDModules is passed around, or an instance of IMDOutputProvider or
92 * ForceProviders returned from MDModules. These objects returned from
93 * MDModules call the corresponding methods in the relevant modules.
94 * In the future, some additional logic may need to be introduced at
95 * the call sites that can also influence the signature of the methods,
96 * similar to what ForceProviders already does for force computation.
98 * The assignOptionsToModules() and adjustInputrecBasedOnModules() methods of
99 * this class also take responsibility for wiring up the options (and their
100 * defaults) for each module.
103 * \ingroup module_mdrunutility
111 //! Register callback function types for MDModules
112 using notifier_type = registerMdModuleNotification<
113 CommunicationIsSetup,
114 KeyValueTreeBuilder*,
115 const KeyValueTreeObject &,
116 LocalAtomSetManager *
120 * Initializes a transform from mdp values to sectioned options.
122 * \see IMdpOptionProvider::initMdpTransform()
124 * Initializes the combined transform from all modules.
126 void initMdpTransform(IKeyValueTreeTransformRules *rules);
128 /*! \brief Initializes a builder of flat mdp-style key-value pairs
129 * suitable for output.
131 * If used as input to initMdpTransform(), the key-value pairs
132 * resulting from this function would leave the module
133 * settings unchanged.
135 * Once the transition from mdp to key-value input is
136 * complete, this method will probably not exist.
138 void buildMdpOutput(KeyValueTreeObjectBuilder *builder);
141 * Sets input parameters from `params` for each module.
143 * \param[in] params Contains keys and values from user
144 * input (and defaults) to configure modules that have
145 * registered options with those keys.
146 * \param[out] errorHandler Called to report errors.
148 void assignOptionsToModules(const KeyValueTreeObject ¶ms,
149 IKeyValueTreeErrorHandler *errorHandler);
152 * Normalizes inputrec parameters to match current code version.
154 * This orders the parameters in `ir->param` to match the current code
155 * and adds any missing defaults. It also throws an error if the
156 * inputrec contains parameters that are not recognized by any module.
158 void adjustInputrecBasedOnModules(t_inputrec *ir);
161 * Returns an interface for initializing and finalizing output for modules.
163 IMDOutputProvider *outputProvider();
165 * Returns an object for computing forces from the modules.
167 ForceProviders *initForceProviders();
170 * \brief Add a module to the container.
172 * An object may be added by a client to the bound MD Modules at run time.
173 * Both the client and the MDModules object may need to extend the life
174 * of the provided object. However, the MDModules container guarantees
175 * to extend the life of a provided object for as long as its consumers
176 * may attempt to use its the interfaces accessible through IMDModule
179 * \param module implements some sort of modular functionality for MD.
181 * \note: There is not yet a way to add a IMDModule object between
182 * creation of the MDModules container and the execution of the various
183 * initialization protocols it supports.
186 * Adding a module at an arbitrary point in the MDModules life breaks
187 * some assumptions in the protocol of the other member functions. If
188 * MDModules should not change after some point, we should move this
189 * to a builder class.
191 void add(std::shared_ptr<gmx::IMDModule> module);
193 /*! \brief Return a handle to the callbacks.
195 const notifier_type ¬ifier();
200 PrivateImplPointer<Impl> impl_;