src/gromacs/mdrunutility/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_mdrunutility
  42  */
  43 #ifndef GMX_MDRUNUTILITY_MDMODULES_H
  44 #define GMX_MDRUNUTILITY_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 IKeyValueTreeErrorHandler;
  56 class IKeyValueTreeTransformRules;
  57 class IMDOutputProvider;
  58 class KeyValueTreeObject;
  59
  60 /*! \libinternal \brief
  61  * Manages the collection of all modules used for mdrun.
  62  *
  63  * This class acts as a central place for constructing modules for mdrun
  64  * and wiring up dependencies between them.  This class should be the only
  65  * place that contains the full list of modules, although in the future, some
  66  * code (e.g., in tools) may benefit from the ability to only create one or a
  67  * few modules and use them.
  68  *
  69  * The general idea is that each module takes care of its own data rather than
  70  * mdrun having to know about all the details of each type of force calculation.
  71  * Initially this is applied for simple things like electric field calculations
  72  * but later more complex forces will be supported too.
  73  *
  74  * Currently, where the set of modules needs to be accessed, either a pointer
  75  * to MDModules is passed around, or an instance of IMDOutputProvider or
  76  * ForceProviders returned from MDModules.  These objects returned from
  77  * MDModules call the corresponding methods in the relevant modules.
  78  * In the future, some additional logic may need to be introduced at
  79  * the call sites that can also influence the signature of the methods,
  80  * similar to what ForceProviders already does for force computation.
  81  *
  82  * The assignOptionsToModules() and adjustInputrecBasedOnModules() methods of
  83  * this class also take responsibility for wiring up the options (and their
  84  * defaults) for each module.
  85  *
  86  * \inlibraryapi
  87  * \ingroup module_mdrunutility
  88  */
  89 class MDModules
  90 {
  91     public:
  92         MDModules();
  93         ~MDModules();
  94
  95         /*! \brief
  96          * Initializes a transform from mdp values to sectioned options.
  97          *
  98          * \see IMdpOptionProvider::initMdpTransform()
  99          *
 100          * Initializes the combined transform from all modules.
 101          */
 102         void initMdpTransform(IKeyValueTreeTransformRules *rules);
 103
 104         /*! \brief
 105          * Sets input parameters from `params` for each module.
 106          *
 107          * \param[in]  params  Contains keys and values from user
 108          *     input (and defaults) to configure modules that have
 109          *     registered options with those keys.
 110          * \param[out] errorHandler  Called to report errors.
 111          */
 112         void assignOptionsToModules(const KeyValueTreeObject  &params,
 113                                     IKeyValueTreeErrorHandler *errorHandler);
 114
 115         /*! \brief
 116          * Normalizes inputrec parameters to match current code version.
 117          *
 118          * This orders the parameters in `ir->param` to match the current code
 119          * and adds any missing defaults.
 120          */
 121         void adjustInputrecBasedOnModules(t_inputrec *ir);
 122
 123         /*! \brief
 124          * Returns an interface for initializing and finalizing output for modules.
 125          */
 126         IMDOutputProvider *outputProvider();
 127         /*! \brief
 128          * Returns an object for computing forces from the modules.
 129          */
 130         ForceProviders *initForceProviders();
 131
 132     private:
 133         class Impl;
 134
 135         PrivateImplPointer<Impl> impl_;
 136 };
 137
 138 } // namespace gmx
 139
 140 #endif