src/gromacs/coordinateio/outputadapters/setbox.h

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  35 /*! \file
  36  * \brief
  37  * Declares gmx::SetBox.
  38  *
  39  * \author Paul Bauer <paul.bauer.q@gmail.com>
  40  * \inpublicapi
  41  * \ingroup module_coordinateio
  42  */
  43 #ifndef GMX_COORDINATEIO_SETBOX_H
  44 #define GMX_COORDINATEIO_SETBOX_H
  45
  46 #include <memory>
  47
  48 #include "gromacs/coordinateio/ioutputadapter.h"
  49 #include "gromacs/math/vec.h"
  50 #include "gromacs/trajectory/trajectoryframe.h"
  51
  52 namespace gmx
  53 {
  54
  55 /*!\brief
  56  * Allows changing box information when writing a coordinate file.
  57  *
  58  * \inpublicapi
  59  * \ingroup module_coordinateio
  60  */
  61 class SetBox : public IOutputAdapter
  62 {
  63     public:
  64         /*! \brief
  65          * Construct SetBox object with a new user defined box.
  66          */
  67         explicit SetBox(const matrix box)
  68         {
  69             copy_mat(box, box_);
  70         }
  71         /*! \brief
  72          *  Move constructor for SetBox.
  73          */
  74         SetBox(SetBox &&old) noexcept
  75         {
  76             copy_mat(old.box_, box_);
  77         }
  78
  79         ~SetBox() override
  80         {
  81             clear_mat(box_);
  82         }
  83
  84         /*! \brief
  85          * Change coordinate frame information for output.
  86          *
  87          * In this case, box information is added to the \p t_trxframe object
  88          * depending on the user input.
  89          *
  90          * \param[in] input Coordinate frame to be modified later.
  91          */
  92         void processFrame(int /*framenumner*/, t_trxframe *input) override
  93         {
  94             copy_mat(box_, input->box);
  95         }
  96
  97         void checkAbilityDependencies(unsigned long /* abilities */) const override {}
  98
  99     private:
 100         //! New box information from the user.
 101         matrix                            box_;
 102 };
 103
 104 //! Smart pointer to manage the object.
 105 using SetBoxPointer = std::unique_ptr<SetBox>;
 106
 107 } // namespace gmx
 108
 109 #endif