src/gromacs/mdrun/mdmodules.h

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  35 /*! \libinternal \file
  36  * \brief
  37  * Declares gmx::MDModules.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \inlibraryapi
  41  * \ingroup module_mdrun
  42  */
  43 #ifndef GMX_MDRUN_MDMODULES_H
  44 #define GMX_MDRUN_MDMODULES_H
  45
  46 #include "gromacs/utility/classhelpers.h"
  47
  48 struct ForceProviders;
  49
  50 struct t_inputrec;
  51
  52 namespace gmx
  53 {
  54
  55 class KeyValueTreeObjectBuilder;
  56 class KeyValueTreeObject;
  57 class IKeyValueTreeErrorHandler;
  58 class IKeyValueTreeTransformRules;
  59 class IMDOutputProvider;
  60 class KeyValueTreeObject;
  61 class IMDModule;
  62
  63 /*! \libinternal \brief
  64  * Manages the collection of all modules used for mdrun.
  65  *
  66  * This class acts as a central place for constructing modules for mdrun
  67  * and wiring up dependencies between them.  This class should be the only
  68  * place that contains the full list of modules, although in the future, some
  69  * code (e.g., in tools) may benefit from the ability to only create one or a
  70  * few modules and use them.
  71  *
  72  * The general idea is that each module takes care of its own data rather than
  73  * mdrun having to know about all the details of each type of force calculation.
  74  * Initially this is applied for simple things like electric field calculations
  75  * but later more complex forces will be supported too.
  76  *
  77  * Currently, where the set of modules needs to be accessed, either a pointer
  78  * to MDModules is passed around, or an instance of IMDOutputProvider or
  79  * ForceProviders returned from MDModules.  These objects returned from
  80  * MDModules call the corresponding methods in the relevant modules.
  81  * In the future, some additional logic may need to be introduced at
  82  * the call sites that can also influence the signature of the methods,
  83  * similar to what ForceProviders already does for force computation.
  84  *
  85  * The assignOptionsToModules() and adjustInputrecBasedOnModules() methods of
  86  * this class also take responsibility for wiring up the options (and their
  87  * defaults) for each module.
  88  *
  89  * \inlibraryapi
  90  * \ingroup module_mdrunutility
  91  */
  92 class MDModules
  93 {
  94     public:
  95         MDModules();
  96         ~MDModules();
  97
  98         /*! \brief
  99          * Initializes a transform from mdp values to sectioned options.
 100          *
 101          * \see IMdpOptionProvider::initMdpTransform()
 102          *
 103          * Initializes the combined transform from all modules.
 104          */
 105         void initMdpTransform(IKeyValueTreeTransformRules *rules);
 106
 107         /*! \brief Initializes a builder of flat mdp-style key-value pairs
 108          * suitable for output.
 109          *
 110          * If used as input to initMdpTransform(), the key-value pairs
 111          * resulting from this function would leave the module
 112          * settings unchanged.
 113          *
 114          * Once the transition from mdp to key-value input is
 115          * complete, this method will probably not exist.
 116          */
 117         void buildMdpOutput(KeyValueTreeObjectBuilder *builder);
 118
 119         /*! \brief
 120          * Sets input parameters from `params` for each module.
 121          *
 122          * \param[in]  params  Contains keys and values from user
 123          *     input (and defaults) to configure modules that have
 124          *     registered options with those keys.
 125          * \param[out] errorHandler  Called to report errors.
 126          */
 127         void assignOptionsToModules(const KeyValueTreeObject  &params,
 128                                     IKeyValueTreeErrorHandler *errorHandler);
 129
 130         /*! \brief
 131          * Normalizes inputrec parameters to match current code version.
 132          *
 133          * This orders the parameters in `ir->param` to match the current code
 134          * and adds any missing defaults.  It also throws an error if the
 135          * inputrec contains parameters that are not recognized by any module.
 136          */
 137         void adjustInputrecBasedOnModules(t_inputrec *ir);
 138
 139         /*! \brief
 140          * Returns an interface for initializing and finalizing output for modules.
 141          */
 142         IMDOutputProvider *outputProvider();
 143         /*! \brief
 144          * Returns an object for computing forces from the modules.
 145          */
 146         ForceProviders *initForceProviders();
 147
 148         /*!
 149          * \brief Add a module to the container.
 150          *
 151          * An object may be added by a client to the bound MD Modules at run time.
 152          * Both the client and the MDModules object may need to extend the life
 153          * of the provided object. However, the MDModules container guarantees
 154          * to extend the life of a provided object for as long as its consumers
 155          * may attempt to use its the interfaces accessible through IMDModule
 156          * methods.
 157          *
 158          * \param module implements some sort of modular functionality for MD.
 159          *
 160          * \note: There is not yet a way to add a IMDModule object between
 161          * creation of the MDModules container and the execution of the various
 162          * initialization protocols it supports.
 163          *
 164          * \internal
 165          * Adding a module at an arbitrary point in the MDModules life breaks
 166          * some assumptions in the protocol of the other member functions. If
 167          * MDModules should not change after some point, we should move this
 168          * to a builder class.
 169          */
 170         void add(std::shared_ptr<gmx::IMDModule> module);
 171
 172     private:
 173         class Impl;
 174
 175         PrivateImplPointer<Impl> impl_;
 176 };
 177
 178 } // namespace gmx
 179
 180 #endif