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         //! Constructor
  73         delta_h_history_t() : dh(),
  74                               start_time(0),
  75                               start_lambda(0),
  76                               start_lambda_set(false)
  77         {
  78         }
  79 };
  80
  81
  82 //! \brief Energy statistics history, only used for output and reporting
  83 class energyhistory_t
  84 {
  85     public:
  86         gmx_int64_t         nsteps;       //! The number of steps in the history
  87         gmx_int64_t         nsum;         //! Nr. of steps in the ener_ave and ener_sum
  88         std::vector<double> ener_ave;     //! Energy terms difference^2 sum to get fluctuations
  89         std::vector<double> ener_sum;     //! Energy terms sum
  90         gmx_int64_t         nsteps_sim;   //! The number of steps in ener_sum_sim
  91         gmx_int64_t         nsum_sim;     //! The number of frames in ener_sum_sim
  92         std::vector<double> ener_sum_sim; //! Energy term history sum of the whole sim
  93
  94         //! History for energy difference for foreign lambdas (useful for BAR)
  95         std::unique_ptr<delta_h_history_t> deltaHForeignLambdas;
  96
  97         //! Constructor
  98         energyhistory_t() : nsteps(0),
  99                             nsum(0),
 100                             ener_ave(),
 101                             ener_sum(),
 102                             nsteps_sim(0),
 103                             nsum_sim(0),
 104                             ener_sum_sim(0)
 105         {
 106         }
 107 };
 108
 109 //! \endcond
 110
 111 #endif