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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;
65 class IndexGroupsAndNames;
67 /*! \libinternal \brief
68 * \brief Signals that the communication record is set up and provides this record.
70 struct CommunicationIsSetup
72 //! The communication record that is set up.
73 const t_commrec &communicationRecord_;
77 /*! \libinternal \brief
78 * Manages the collection of all modules used for mdrun.
80 * This class acts as a central place for constructing modules for mdrun
81 * and wiring up dependencies between them. This class should be the only
82 * place that contains the full list of modules, although in the future, some
83 * code (e.g., in tools) may benefit from the ability to only create one or a
84 * few modules and use them.
86 * The general idea is that each module takes care of its own data rather than
87 * mdrun having to know about all the details of each type of force calculation.
88 * Initially this is applied for simple things like electric field calculations
89 * but later more complex forces will be supported too.
91 * Currently, where the set of modules needs to be accessed, either a pointer
92 * to MDModules is passed around, or an instance of IMDOutputProvider or
93 * ForceProviders returned from MDModules. These objects returned from
94 * MDModules call the corresponding methods in the relevant modules.
95 * In the future, some additional logic may need to be introduced at
96 * the call sites that can also influence the signature of the methods,
97 * similar to what ForceProviders already does for force computation.
99 * The assignOptionsToModules() and adjustInputrecBasedOnModules() methods of
100 * this class also take responsibility for wiring up the options (and their
101 * defaults) for each module.
104 * \ingroup module_mdrunutility
112 //! Register callback function types for MDModules
113 using notifier_type = registerMdModuleNotification<
114 CommunicationIsSetup,
116 KeyValueTreeBuilder*,
117 const KeyValueTreeObject &,
118 LocalAtomSetManager *
122 * Initializes a transform from mdp values to sectioned options.
124 * \see IMdpOptionProvider::initMdpTransform()
126 * Initializes the combined transform from all modules.
128 void initMdpTransform(IKeyValueTreeTransformRules *rules);
130 /*! \brief Initializes a builder of flat mdp-style key-value pairs
131 * suitable for output.
133 * If used as input to initMdpTransform(), the key-value pairs
134 * resulting from this function would leave the module
135 * settings unchanged.
137 * Once the transition from mdp to key-value input is
138 * complete, this method will probably not exist.
140 void buildMdpOutput(KeyValueTreeObjectBuilder *builder);
143 * Sets input parameters from `params` for each module.
145 * \param[in] params Contains keys and values from user
146 * input (and defaults) to configure modules that have
147 * registered options with those keys.
148 * \param[out] errorHandler Called to report errors.
150 void assignOptionsToModules(const KeyValueTreeObject ¶ms,
151 IKeyValueTreeErrorHandler *errorHandler);
154 * Normalizes inputrec parameters to match current code version.
156 * This orders the parameters in `ir->param` to match the current code
157 * and adds any missing defaults. It also throws an error if the
158 * inputrec contains parameters that are not recognized by any module.
160 void adjustInputrecBasedOnModules(t_inputrec *ir);
163 * Returns an interface for initializing and finalizing output for modules.
165 IMDOutputProvider *outputProvider();
167 * Returns an object for computing forces from the modules.
169 ForceProviders *initForceProviders();
172 * \brief Add a module to the container.
174 * An object may be added by a client to the bound MD Modules at run time.
175 * Both the client and the MDModules object may need to extend the life
176 * of the provided object. However, the MDModules container guarantees
177 * to extend the life of a provided object for as long as its consumers
178 * may attempt to use its the interfaces accessible through IMDModule
181 * \param module implements some sort of modular functionality for MD.
183 * \note: There is not yet a way to add a IMDModule object between
184 * creation of the MDModules container and the execution of the various
185 * initialization protocols it supports.
188 * Adding a module at an arbitrary point in the MDModules life breaks
189 * some assumptions in the protocol of the other member functions. If
190 * MDModules should not change after some point, we should move this
191 * to a builder class.
193 void add(std::shared_ptr<gmx::IMDModule> module);
195 /*! \brief Return a handle to the callbacks.
197 const notifier_type ¬ifier();
202 PrivateImplPointer<Impl> impl_;