api/include/gmxapi/md/mdmodule.h

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  35
  36 #ifndef GMXAPI_MDMODULE_H
  37 #define GMXAPI_MDMODULE_H
  38 /*! \file
  39  * \brief Declare MDModule class for interacting with GROMACS library.
  40  *
  41  * \author M. Eric Irrgang <ericirrgang@gmail.com>
  42  * \ingroup gmxapi_md
  43  */
  44
  45 #include <memory>
  46
  47 #include "gmxapi/gromacsfwd.h"
  48
  49 namespace gmxapi
  50 {
  51
  52 /*!
  53  * \brief Base class for computational components of MD containers.
  54  *
  55  * Instances of this class and its descendents provide member functions that return
  56  * GROMACS library objects that are not defined in this API, but which should be
  57  * defined in the public part of the GROMACS library API. Forward declarations of the library
  58  * classes are in gmxapi/gromacsfwd.h so that basic API clients only need to compile
  59  * and link against the gmxapi target. To extend the API may require GROMACS library
  60  * headers and possibly linking against `libgromacs`. Refer to the GROMACS developer
  61  * documentation for details.
  62  *
  63  * gmxapi::MDModule participates in the binding protocol described for gmxapi::Session.
  64  *
  65  * For portability, a shared_ptr to MDModule can be passed within the
  66  * gmxapi::MDHolder wrapper declared in gmxapi.h
  67  *
  68  * \ingroup gmxapi_md
  69  */
  70 class MDModule
  71 {
  72 public:
  73     virtual ~MDModule();
  74
  75     /*!
  76      * \brief Get a user-friendly identifier for an instance.
  77      *
  78      * \return see documentation for specific MDModule implementations.
  79      */
  80     virtual const char* name() const;
  81
  82     /*!
  83      * \brief Allows module to provide a restraint implementation.
  84      *
  85      * To implement a restraint, override this function.
  86      * \return shared ownership of a restraint implementation or nullptr if not implemented.
  87      *
  88      * With future maturation, this interface will presumably be revised to something
  89      * more abstract, though I'm not sure what form that would take. We will probably
  90      * still need to have a general set of possible module types defined with the API,
  91      * in which case it does make sense to have clearly typed dispatching, and
  92      * `bool hasRestraint = module->getRestraint() != nullptr;` might be the simplest thing.
  93      *
  94      * Implementing a restraint is explained in the GROMACS developer documentation,
  95      * which is currently built separately from the GMXAPI documentation.
  96      * Also, refer to the sample plugin in a repository hosted in the same
  97      * place this git repository is found.
  98      */
  99     virtual std::shared_ptr<::gmx::IRestraintPotential> getRestraint();
 100 };
 101
 102
 103 } // end namespace gmxapi
 104
 105 #endif // GMXAPI_MDMODULE_H