src/gromacs/mdtypes/energyhistory.h

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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 namespace gmx
  60 {
  61 enum class CheckpointDataOperation;
  62 template<CheckpointDataOperation operation>
  63 class CheckpointData;
  64 } // namespace gmx
  65
  66 //! \brief Energy history for delta_h histograms in between energy file frames
  67 class delta_h_history_t
  68 {
  69 public:
  70     //! Vector (size number of intermediate data points) of vector of Hamiltonian differences for each foreign lambda
  71     std::vector<std::vector<real>> dh;
  72     //! The start time of these energy diff blocks
  73     double start_time;
  74     //! Lambda at start time
  75     double start_lambda;
  76     //! Whether the lambda value is set. Here for backward-compatibility.
  77     gmx_bool start_lambda_set;
  78
  79     //! Read / write data from / to checkpoint object
  80     template<gmx::CheckpointDataOperation operation>
  81     void doCheckpoint(gmx::CheckpointData<operation> checkpointData);
  82
  83     delta_h_history_t() : start_time(0), start_lambda(0), start_lambda_set(false) {}
  84 };
  85
  86
  87 //! \brief Energy statistics history, only used for output and reporting
  88 class energyhistory_t
  89 {
  90 public:
  91     int64_t             nsteps;       //! The number of steps in the history
  92     int64_t             nsum;         //! Nr. of steps in the ener_ave and ener_sum
  93     std::vector<double> ener_ave;     //! Energy terms difference^2 sum to get fluctuations
  94     std::vector<double> ener_sum;     //! Energy terms sum
  95     int64_t             nsteps_sim;   //! The number of steps in ener_sum_sim
  96     int64_t             nsum_sim;     //! The number of frames in ener_sum_sim
  97     std::vector<double> ener_sum_sim; //! Energy term history sum of the whole sim
  98
  99     //! History for energy difference for foreign lambdas (useful for BAR)
 100     std::unique_ptr<delta_h_history_t> deltaHForeignLambdas;
 101
 102     //! Read / write data from / to checkpoint object
 103     template<gmx::CheckpointDataOperation operation>
 104     void doCheckpoint(gmx::CheckpointData<operation> checkpointData);
 105
 106     energyhistory_t() : nsteps(0), nsum(0), nsteps_sim(0), nsum_sim(0), ener_sum_sim(0) {}
 107 };
 108
 109 //! \endcond
 110
 111 #endif