src/gromacs/coordinateio/ioutputadapter.h

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  35 /*! \file
  36  * \brief
  37  * Declares gmx::IOutputAdapter interface for modifying coordinate
  38  * file structures before writing them to disk.
  39  *
  40  * \author Paul Bauer <paul.bauer.q@gmail.com>
  41  * \inlibraryapi
  42  * \ingroup module_coordinateio
  43  */
  44 #ifndef GMX_COORDINATEIO_IOUTPUTADAPTER_H
  45 #define GMX_COORDINATEIO_IOUTPUTADAPTER_H
  46
  47 #include <memory>
  48
  49 #include "gromacs/coordinateio/enums.h"
  50 #include "gromacs/utility/classhelpers.h"
  51
  52 struct t_trxframe;
  53
  54 namespace gmx
  55 {
  56
  57 /*!\brief
  58  * OutputAdapter class for handling trajectory file flag setting and processing.
  59  *
  60  * This interface provides the base point upon which modules that modify trajectory frame
  61  * datastructures should be build. The interface itself does not provide any direct means
  62  * to modify the data, but only gives the virtual method to perform work on a
  63  * t_trxframe object. Classes that modify trajectory frames should implement this interface.
  64  *
  65  * \inlibraryapi
  66  * \ingroup module_coordinateio
  67  *
  68  */
  69 class IOutputAdapter
  70 {
  71     public:
  72         /*! \brief
  73          * Default constructor for IOutputAdapter interface.
  74          */
  75         IOutputAdapter()
  76         {
  77         }
  78         virtual ~IOutputAdapter()
  79         {
  80         }
  81         //! Move constructor for old object.
  82         explicit IOutputAdapter(IOutputAdapter &&old) noexcept = default;
  83
  84         /*! \brief
  85          * Change t_trxframe according to user input.
  86          *
  87          * \param[in] framenumber Frame number as reported from the
  88          *                        trajectoryanalysis framework or set by user.
  89          * \param[in,out] input   Pointer to trajectory analysis frame that will
  90          *                        be worked on.
  91          */
  92         virtual void processFrame(int framenumber, t_trxframe *input) = 0;
  93
  94         /*! \brief
  95          * Checks that the abilities of the output writer are sufficient for this adapter.
  96          *
  97          * It can happen that a method to write coordinate files does not match with
  98          * a requested operation on the input data (e.g. the user requires velocities or
  99          * forces to be written to a PDB file).
 100          * To check those dependencies, derived classes need to implement a version of this
 101          * function to make sure that only matching methods can be used.
 102          *
 103          * \param[in] abilities The abilities of an output method that need to be checked against
 104          *                      the dependencies created by using the derived method.
 105          * \throws InconsistentInputError If dependencies can not be matched to abilities.
 106          */
 107         virtual void checkAbilityDependencies(unsigned long abilities) const = 0;
 108
 109         GMX_DISALLOW_COPY_AND_ASSIGN(IOutputAdapter);
 110
 111 };
 112
 113 //! Smart pointer to manage the frame adapter object.
 114 using OutputAdapterPointer = std::unique_ptr<IOutputAdapter>;
 115
 116 } // namespace gmx
 117
 118 #endif