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     eawhcoordproviderFREE_ENERGY_LAMBDA,
 103     eawhcoordproviderNR
 104 };
 105 //! String for AWH bias reaction coordinate provider.
 106 extern const char* eawhcoordprovider_names[eawhcoordproviderNR + 1];
 107 //! Macro for AWH bias reaction coordinate provider.
 108 #define EAWHCOORDPROVIDER(e) enum_name(e, gmx::eawhcoordproviderNR, gmx::eawhcoordprovider_names)
 109
 110 /*! \cond INTERNAL */
 111
 112 //! Parameters for an AWH coordinate dimension.
 113 struct AwhDimParams
 114 {
 115     int    eCoordProvider; /**< The module providing the reaction coordinate. */
 116     int    coordIndex;     /**< Index of reaction coordinate in the provider. */
 117     double origin;         /**< Start value of the interval. */
 118     double end;            /**< End value of the interval. */
 119     double period;         /**< The period of this dimension (= 0 if not periodic). */
 120     double forceConstant;  /**< The force constant in kJ/mol/nm^2, kJ/mol/rad^2 */
 121     double diffusion; /**< Estimated diffusion constant in units of nm^2/ps, rad^2/ps or ps^-1. */
 122     double coordValueInit; /**< The initial coordinate value. */
 123     double coverDiameter; /**< The diameter that needs to be sampled around a point before it is considered covered. */
 124 };
 125
 126 //! Parameters for an AWH bias.
 127 struct AwhBiasParams
 128 {
 129     // TODO: Turn dimParams into a std::vector when moved into AWH module
 130     int           ndim;         /**< Dimension of the coordinate space. */
 131     AwhDimParams* dimParams;    /**< AWH parameters per dimension. */
 132     int           eTarget;      /**< Type of target distribution. */
 133     double   targetBetaScaling; /**< Beta scaling value for Boltzmann type target distributions. */
 134     double   targetCutoff; /**< Free energy cutoff value for cutoff type target distribution in kJ/mol.*/
 135     int      eGrowth;      /**< How the biasing histogram grows. */
 136     int      bUserData;    /**< Is there a user-defined initial PMF estimate and target estimate? */
 137     double   errorInitial; /**< Estimated initial free energy error in kJ/mol. */
 138     int      shareGroup; /**< When >0, the bias is shared with biases of the same group and across multiple simulations when shareBiasMultisim=true */
 139     gmx_bool equilibrateHistogram; /**< True if the simulation starts out by equilibrating the histogram. */
 140 };
 141
 142 //! Parameters for AWH.
 143 struct AwhParams
 144 {
 145     // TODO: Turn awhBiasParams into a std::vector when moved into AWH module
 146     int            numBias;       /**< The number of AWH biases.*/
 147     AwhBiasParams* awhBiasParams; /**< AWH bias parameters.*/
 148     int64_t        seed;          /**< Random seed.*/
 149     int            nstOut;        /**< Output step interval.*/
 150     int      nstSampleCoord; /**< Number of samples per coordinate sample (also used for PMF) */
 151     int      numSamplesUpdateFreeEnergy; /**< Number of samples per free energy update. */
 152     int      ePotential;                 /**< Type of potential. */
 153     gmx_bool shareBiasMultisim; /**< When true, share biases with shareGroup>0 between multi-simulations */
 154 };
 155
 156 /*! \endcond */
 157
 158 } // namespace gmx
 159
 160 #endif /* GMX_MDTYPES_AWH_PARAMS_H */