src/gromacs/coordinateio/outputadapters/setforces.h

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  35 /*! \file
  36  * \brief
  37  * Declares gmx::SetForces.
  38  *
  39  * \author Paul Bauer <paul.bauer.q@gmail.com>
  40  * \inpublicapi
  41  * \ingroup module_coordinateio
  42  */
  43 #ifndef GMX_COORDINATEIO_SETFORCES_H
  44 #define GMX_COORDINATEIO_SETFORCES_H
  45
  46 #include <memory>
  47
  48 #include "gromacs/coordinateio/ioutputadapter.h"
  49
  50 namespace gmx
  51 {
  52
  53 /*!\brief
  54  * SetForces class allows changing writing of forces to file.
  55  *
  56  * This class allows the user to define if forces should be written
  57  * to the output coordinate file, and checks if they are available from the
  58  * currently processed data.
  59  *
  60  * \inpublicapi
  61  * \ingroup module_coordinateio
  62  *
  63  */
  64 class SetForces : public IOutputAdapter
  65 {
  66 public:
  67     /*! \brief
  68      * Construct SetForces object with choice for boolean value.
  69      *
  70      * Can be used to initialize SetForces from outside of trajectoryanalysis
  71      * with the user specified option to write coordinate forces or not.
  72      */
  73     explicit SetForces(ChangeSettingType force) : force_(force)
  74     {
  75         if (force == ChangeSettingType::Never)
  76         {
  77             moduleRequirements_ = CoordinateFileFlags::Base;
  78         }
  79         else
  80         {
  81             moduleRequirements_ = CoordinateFileFlags::RequireForceOutput;
  82         }
  83     }
  84     /*! \brief
  85      *  Move constructor for SetForces.
  86      */
  87     SetForces(SetForces&& old) noexcept = default;
  88
  89     ~SetForces() override {}
  90
  91     /*! \brief
  92      * Change coordinate frame information for output.
  93      *
  94      * In this case, the correct flag for writing the forces is applied
  95      * to the output frame, depending on user selection and availability
  96      * in the input data.
  97      *
  98      * \param[in] input Coordinate frame to be modified later.
  99      */
 100     void processFrame(int /*framenumner*/, t_trxframe* input) override;
 101
 102     void checkAbilityDependencies(unsigned long abilities) const override;
 103
 104 private:
 105     /*! \brief
 106      * Flag to specify if forces should be written.
 107      *
 108      * Internal storage for the user choice for writing coordinate forces.
 109      */
 110     ChangeSettingType force_;
 111     //! Local requirements to be determined from user input.
 112     CoordinateFileFlags moduleRequirements_;
 113 };
 114
 115 //! Smart pointer to manage the object.
 116 using SetForcesPointer = std::unique_ptr<SetForces>;
 117
 118 } // namespace gmx
 119
 120 #endif