src/gromacs/mdtypes/awh_params.h

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  36
  37 /*! \libinternal \file
  38  *
  39  * \brief
  40  * Declares AWH parameter data types.
  41  *
  42  * Besides internal use by the AWH module, the AWH parameters are needed
  43  * for reading the user input (mdp) file and for reading and writing the
  44  * parameters to the mdrun input (tpr) file.
  45  *
  46  * \author Viveca Lindahl
  47  * \inlibraryapi
  48  * \ingroup module_mdtypes
  49  */
  50
  51 #ifndef GMX_MDTYPES_AWH_PARAMS_H
  52 #define GMX_MDTYPES_AWH_PARAMS_H
  53
  54 #include "gromacs/mdtypes/md_enums.h"
  55 #include "gromacs/utility/basedefinitions.h"
  56
  57 namespace gmx
  58 {
  59
  60 //! Target distribution enum.
  61 enum
  62 {
  63     eawhtargetCONSTANT,
  64     eawhtargetCUTOFF,
  65     eawhtargetBOLTZMANN,
  66     eawhtargetLOCALBOLTZMANN,
  67     eawhtargetNR
  68 };
  69 //! String for target distribution.
  70 extern const char* eawhtarget_names[eawhtargetNR + 1];
  71 //! Macro for target distribution string.
  72 #define EAWHTARGET(e) enum_name(e, gmx::eawhtargetNR, gmx::eawhtarget_names)
  73
  74 //! Weight histogram growth enum.
  75 enum
  76 {
  77     eawhgrowthEXP_LINEAR,
  78     eawhgrowthLINEAR,
  79     eawhgrowthNR
  80 };
  81 //! String for weight histogram growth
  82 extern const char* eawhgrowth_names[eawhgrowthNR + 1];
  83 //! Macro for weight histogram growth string.
  84 #define EAWHGROWTH(e) enum_name(e, gmx::eawhgrowthNR, gmx::eawhgrowth_names)
  85
  86 //! AWH potential type enum.
  87 enum
  88 {
  89     eawhpotentialCONVOLVED,
  90     eawhpotentialUMBRELLA,
  91     eawhpotentialNR
  92 };
  93 //! String for AWH potential type
  94 extern const char* eawhpotential_names[eawhpotentialNR + 1];
  95 //! Macro for AWH potential type string.
  96 #define EAWHPOTENTIAL(e) enum_name(e, gmx::eawhpotentialNR, gmx::eawhpotential_names)
  97
  98 //! AWH bias reaction coordinate provider
  99 enum
 100 {
 101     eawhcoordproviderPULL,
 102     eawhcoordproviderNR
 103 };
 104 //! String for AWH bias reaction coordinate provider.
 105 extern const char* eawhcoordprovider_names[eawhcoordproviderNR + 1];
 106 //! Macro for AWH bias reaction coordinate provider.
 107 #define EAWHCOORDPROVIDER(e) enum_name(e, gmx::eawhcoordproviderNR, gmx::eawhcoordprovider_names)
 108
 109 /*! \cond INTERNAL */
 110
 111 //! Parameters for an AWH coordinate dimension.
 112 struct AwhDimParams
 113 {
 114     int    eCoordProvider; /**< The module providing the reaction coordinate. */
 115     int    coordIndex;     /**< Index of reaction coordinate in the provider. */
 116     double origin;         /**< Start value of the interval. */
 117     double end;            /**< End value of the interval. */
 118     double period;         /**< The period of this dimension (= 0 if not periodic). */
 119     double forceConstant;  /**< The force constant in kJ/mol/nm^2, kJ/mol/rad^2 */
 120     double diffusion;      /**< Estimated diffusion constant in units of nm^2/ps or rad^2/ps. */
 121     double coordValueInit; /**< The initial coordinate value. */
 122     double coverDiameter; /**< The diameter that needs to be sampled around a point before it is considered covered. */
 123 };
 124
 125 //! Parameters for an AWH bias.
 126 struct AwhBiasParams
 127 {
 128     // TODO: Turn dimParams into a std::vector when moved into AWH module
 129     int           ndim;         /**< Dimension of the coordinate space. */
 130     AwhDimParams* dimParams;    /**< AWH parameters per dimension. */
 131     int           eTarget;      /**< Type of target distribution. */
 132     double   targetBetaScaling; /**< Beta scaling value for Boltzmann type target distributions. */
 133     double   targetCutoff; /**< Free energy cutoff value for cutoff type target distribution in kJ/mol.*/
 134     int      eGrowth;      /**< How the biasing histogram grows. */
 135     int      bUserData;    /**< Is there a user-defined initial PMF estimate and target estimate? */
 136     double   errorInitial; /**< Estimated initial free energy error in kJ/mol. */
 137     int      shareGroup; /**< When >0, the bias is shared with biases of the same group and across multiple simulations when shareBiasMultisim=true */
 138     gmx_bool equilibrateHistogram; /**< True if the simulation starts out by equilibrating the histogram. */
 139 };
 140
 141 //! Parameters for AWH.
 142 struct AwhParams
 143 {
 144     // TODO: Turn awhBiasParams into a std::vector when moved into AWH module
 145     int            numBias;       /**< The number of AWH biases.*/
 146     AwhBiasParams* awhBiasParams; /**< AWH bias parameters.*/
 147     int64_t        seed;          /**< Random seed.*/
 148     int            nstOut;        /**< Output step interval.*/
 149     int      nstSampleCoord; /**< Number of samples per coordinate sample (also used for PMF) */
 150     int      numSamplesUpdateFreeEnergy; /**< Number of samples per free energy update. */
 151     int      ePotential;                 /**< Type of potential. */
 152     gmx_bool shareBiasMultisim; /**< When true, share biases with shareGroup>0 between multi-simulations */
 153 };
 154
 155 /*! \endcond */
 156
 157 } // namespace gmx
 158
 159 #endif /* GMX_MDTYPES_AWH_PARAMS_H */