src/gromacs/mdtypes/energyhistory.h

   1 /*
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  35
  36 /*! \libinternal \file
  37  *
  38  *
  39  * \brief
  40  * This file contains datatypes for energy statistics history.
  41  *
  42  * \author Berk Hess
  43  *
  44  * \inlibraryapi
  45  * \ingroup module_mdtypes
  46  */
  47
  48 #ifndef GMX_MDLIB_ENERGYHISTORY_H
  49 #define GMX_MDLIB_ENERGYHISTORY_H
  50
  51 #include <memory>
  52 #include <vector>
  53
  54 #include "gromacs/utility/basedefinitions.h"
  55 #include "gromacs/utility/real.h"
  56
  57 //! \cond INTERNAL
  58
  59 //! \brief Energy history for delta_h histograms in between energy file frames
  60 class delta_h_history_t
  61 {
  62     public:
  63         //! Vector (size number of intermediate data points) of vector of Hamiltonian differences for each foreign lambda
  64         std::vector<std::vector<real> > dh;
  65         //! The start time of these energy diff blocks
  66         double                          start_time;
  67         //! Lambda at start time
  68         double                          start_lambda;
  69         //! Whether the lambda value is set. Here for backward-compatibility.
  70         gmx_bool                        start_lambda_set;
  71
  72         delta_h_history_t() :
  73             start_time(0),
  74             start_lambda(0),
  75             start_lambda_set(false)
  76         {
  77         }
  78 };
  79
  80
  81 //! \brief Energy statistics history, only used for output and reporting
  82 class energyhistory_t
  83 {
  84     public:
  85         int64_t             nsteps;       //! The number of steps in the history
  86         int64_t             nsum;         //! Nr. of steps in the ener_ave and ener_sum
  87         std::vector<double> ener_ave;     //! Energy terms difference^2 sum to get fluctuations
  88         std::vector<double> ener_sum;     //! Energy terms sum
  89         int64_t             nsteps_sim;   //! The number of steps in ener_sum_sim
  90         int64_t             nsum_sim;     //! The number of frames in ener_sum_sim
  91         std::vector<double> ener_sum_sim; //! Energy term history sum of the whole sim
  92
  93         //! History for energy difference for foreign lambdas (useful for BAR)
  94         std::unique_ptr<delta_h_history_t> deltaHForeignLambdas;
  95
  96         energyhistory_t() : nsteps(0),
  97                             nsum(0),
  98
  99                             nsteps_sim(0),
 100                             nsum_sim(0),
 101                             ener_sum_sim(0)
 102         {
 103         }
 104 };
 105
 106 //! \endcond
 107
 108 #endif