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