src/gromacs/mdtypes/pullhistory.h

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  35
  36 /*! \libinternal \file
  37  *
  38  *
  39  * \brief
  40  * This file contains datatypes for pull statistics history.
  41  *
  42  * \author Magnus Lundborg, Berk Hess
  43  *
  44  * \inlibraryapi
  45  * \ingroup module_mdtypes
  46  */
  47
  48 #ifndef GMX_MDLIB_PULLHISTORY_H
  49 #define GMX_MDLIB_PULLHISTORY_H
  50
  51 #include <vector>
  52
  53 //! \cond INTERNAL
  54
  55 //! \brief Contains the sum of coordinate observables to enable calculation of the average of pull data.
  56 class PullCoordinateHistory
  57 {
  58     public:
  59         double value;           //!< The sum of the current value of the coordinate, units of nm or rad.
  60         double valueRef;        //!< The sum of the reference value of the coordinate, units of nm or rad.
  61         double scalarForce;     //!< The sum of the scalar force of the coordinate.
  62         dvec   dr01;            //!< The sum of the direction vector of group 1 relative to group 0.
  63         dvec   dr23;            //!< The sum of the direction vector of group 3 relative to group 2.
  64         dvec   dr45;            //!< The sum of the direction vector of group 5 relative to group 4.
  65         dvec   dynaX;           //!< The sum of the coordinate of the dynamic groups for geom=cylinder.
  66
  67         //! Constructor
  68         PullCoordinateHistory() : value      (0),
  69                                   valueRef   (0),
  70                                   scalarForce(0),
  71                                   dr01       (),
  72                                   dr23       (),
  73                                   dr45       (),
  74                                   dynaX      ()
  75         {
  76         }
  77 };
  78
  79 //! \brief Contains the sum of group observables to enable calculation of the average of pull data.
  80 class PullGroupHistory
  81 {
  82     public:
  83         dvec   x;               //!< The sum of the coordinates of the group.
  84
  85         //! Constructor
  86         PullGroupHistory() : x ()
  87         {
  88         }
  89 };
  90
  91
  92 //! \brief Pull statistics history, to allow output of average pull data.
  93 class PullHistory
  94 {
  95     public:
  96         int                                numValuesInXSum;        //!< Number of values of the coordinate values in the pull sums.
  97         int                                numValuesInFSum;        //!< Number of values in the pull force sums.
  98         std::vector<PullCoordinateHistory> pullCoordinateSums;     //!< The container of the sums of the values of the pull coordinate, also contains the scalar force.
  99         std::vector<PullGroupHistory>      pullGroupSums;          //!< The container of the sums of the values of the pull group.
 100
 101         //! Constructor
 102         PullHistory() : numValuesInXSum(0),
 103                         numValuesInFSum(0)
 104         {
 105         }
 106 };
 107
 108 //! \endcond
 109
 110 #endif