src/gromacs/mdtypes/awh-history.h

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  35
  36 /*! \libinternal \file
  37  *
  38  * \brief
  39  * Contains datatypes and function declarations needed by AWH to
  40  * have its data checkpointed.
  41  *
  42  * \author Viveca Lindahl
  43  * \inlibraryapi
  44  * \ingroup module_mdtypes
  45  */
  46
  47 #ifndef GMX_MDTYPES_AWHHISTORY_H
  48 #define GMX_MDTYPES_AWHHISTORY_H
  49
  50 #include <vector>
  51
  52 #include "gromacs/mdtypes/awh-correlation-history.h"
  53 #include "gromacs/utility/basedefinitions.h"
  54
  55 namespace gmx
  56 {
  57
  58 /*! \cond INTERNAL */
  59
  60 //! Grid point state history data.
  61 struct AwhPointStateHistory
  62 {
  63     double         bias;                   /**< Current biasing function estimate */
  64     double         free_energy;            /**< Current estimate of the convolved free energy/PMF. */
  65     double         target;                 /**< Current target distribution, normalized to 1 */
  66     double         weightsum_iteration;    /**< Accumulated weight this iteration (1 replica) */
  67     double         weightsum_covering;     /**< Accumulated weights for covering checks */
  68     double         weightsum_tot;          /**< Accumulated weights, never reset */
  69     double         weightsum_ref;          /**< The reference weight histogram determining the f updates */
  70     gmx_int64_t    last_update_index;      /**< The last update that was performed at this point. */
  71     double         log_pmfsum;             /**< Logarithm of the PMF histogram (for 1 replica) */
  72     double         visits_iteration;       /**< Visits to this bin this iteration (1 replica) */
  73     double         visits_tot;             /**< Accumulated visits to this bin */
  74 };
  75
  76 //! The global AWH bias history state, contains most data of the corresponding struct in awh.h.
  77 struct AwhBiasStateHistory
  78 {
  79     int         umbrellaGridpoint;        /**< Index for the current umbrella reference coordinate point (for umbrella potential type) */
  80     int         origin_index_updatelist;  /**< Point index of the origin of the subgrid that has been touched since last update. */
  81     int         end_index_updatelist;     /**< Point index of the end of the subgrid that has been touched since last update. */
  82     int         in_initial;               /**< True if in the intial stage. */
  83     int         equilibrateHistogram;     /**< True if histogram needs equilibration. */
  84     double      histSize;                 /**< Size of reference weight histogram. */
  85     double      logScaledSampleWeight;    /**< The log of the current sample weight, scaled because of the histogram rescaling. */
  86     double      maxLogScaledSampleWeight; /**< Maximum sample weight obtained for previous (smaller) histogram sizes. */
  87     gmx_int64_t numUpdates;               /**< The number of updates. */
  88
  89     /*! \brief Constructor. */
  90     AwhBiasStateHistory() : umbrellaGridpoint(0),
  91                             origin_index_updatelist(0),
  92                             end_index_updatelist(0),
  93                             in_initial(0),
  94                             equilibrateHistogram(0),
  95                             histSize(0),
  96                             logScaledSampleWeight(0),
  97                             maxLogScaledSampleWeight(0),
  98                             numUpdates(0)
  99     {
 100     }
 101 };
 102
 103 //! AWH bias history data. Note that this is a copy of an AWH internal struct.
 104 struct AwhBiasHistory
 105 {
 106     std::vector<AwhPointStateHistory> pointState;           /**< History for grid coordinate points. */
 107
 108     AwhBiasStateHistory               state;                /**< The global state of the AWH bias. */
 109     CorrelationGridHistory            forceCorrelationGrid; /**< History for force correlation statistics. */
 110
 111     /*! \brief Constructor. */
 112     AwhBiasHistory() : pointState(),
 113                        state(),
 114                        forceCorrelationGrid()
 115     {
 116     }
 117 };
 118
 119 //! A collection of AWH bias history data. */
 120 struct AwhHistory
 121 {
 122     std::vector<AwhBiasHistory> bias;            /**< History for each bias. */
 123     double                      potentialOffset; /**< The offset of the bias potential due to bias updates. */
 124
 125     /*! \brief Constructor. */
 126     AwhHistory() : bias(),
 127                    potentialOffset(0)
 128     {
 129     }
 130 };
 131
 132 /*! \endcond */
 133
 134 } // namespace gmx
 135
 136 #endif