src/gromacs/coordinateio/requirements.h

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  35 /*!\file
  36  * \brief
  37  * Storage object for requirements to build coordinate file writer.
  38  *
  39  * \author Paul Bauer <paul.bauer.q@gmail.com>
  40  * \ingroup module_coordinateio
  41  * \inlibraryapi
  42  */
  43 #ifndef GMX_COORDINATEIO_OUTPUTREQUIREMENTS_H
  44 #define GMX_COORDINATEIO_OUTPUTREQUIREMENTS_H
  45
  46 #include <vector>
  47
  48 #include "gromacs/coordinateio/enums.h"
  49 #include "gromacs/math/vec.h"
  50 #include "gromacs/options/ioptionscontainer.h"
  51
  52 namespace gmx
  53 {
  54
  55 /*!\brief
  56  * Container for the user input values that will be used by the builder
  57  * to determine which OutputAdapters should/could/will be registered
  58  * to the coordinate file writer.
  59  */
  60 class OutputRequirementOptionDirector
  61 {
  62     public:
  63         /*! \brief
  64          * Populate requirements from option interface.
  65          *
  66          * \param[in] options Pointer to global options framework.
  67          */
  68         void initOptions(IOptionsContainer *options);
  69
  70         /*! \brief
  71          * Provide processed requirements to create on coordinate file writing method.
  72          */
  73         struct OutputRequirements process() const;
  74
  75     private:
  76
  77
  78
  79         //! Should velocities be written.
  80         ChangeSettingType           velocity_          = ChangeSettingType::PreservedIfPresent;
  81         //! Should forces be written.
  82         ChangeSettingType           force_             = ChangeSettingType::PreservedIfPresent;
  83         //! Precision used in output file.
  84         int                         prec_              = 3;
  85         //! If a new precision value has been set.
  86         bool                        setNewPrecision_   = false;
  87         //! Time for first frame to start.
  88         real                        startTimeValue_    = 0;
  89         //! Time step to use between frames.
  90         real                        timeStepValue_     = 0;
  91         //! If start time value has been assigned.
  92         bool                        setNewStartTime_   = false;
  93         //! If a new time step value has been assigned.
  94         bool                        setNewTimeStep_    = false;
  95         //! User supplied diagonal box vector.
  96         std::vector<real>           newBoxVector_;
  97         //! If a new box vector has been set.
  98         bool                        setNewBox_         = false;
  99         //! Should frame atom setting be changed.
 100         ChangeAtomsType             atoms_             = ChangeAtomsType::PreservedIfPresent;
 101 };
 102
 103 /*! \brief
 104  * Finalized version of requirements after processing.
 105  */
 106 struct OutputRequirements {
 107     //! Should velocities be written.
 108     ChangeSettingType           velocity           = ChangeSettingType::PreservedIfPresent;
 109     //! Should forces be written.
 110     ChangeSettingType           force              = ChangeSettingType::PreservedIfPresent;
 111     //! Should precision be changed.
 112     ChangeFrameInfoType         precision          = ChangeFrameInfoType::PreservedIfPresent;
 113     //! Precision used in output file.
 114     int                         prec               = 3;
 115     //! Should frame start time be changed.
 116     ChangeFrameTimeType         frameTime          = ChangeFrameTimeType::PreservedIfPresent;
 117     //! Time for first frame to start.
 118     real                        startTimeValue     = 0;
 119     //! Time step to use between frames.
 120     real                        timeStepValue      = 0;
 121     //! Box vector converted to matrix format.
 122     matrix                      newBox             = {{0}};
 123     //! Should frame box be changed.
 124     ChangeFrameInfoType         box                = ChangeFrameInfoType::PreservedIfPresent;
 125     //! Should frame atom setting be changed.
 126     ChangeAtomsType             atoms              = ChangeAtomsType::PreservedIfPresent;
 127 };
 128
 129 } // namespace gmx
 130
 131 #endif