{
//! Target distribution enum.
-enum {
- eawhtargetCONSTANT, eawhtargetCUTOFF, eawhtargetBOLTZMANN, eawhtargetLOCALBOLTZMANN, eawhtargetNR
+enum
+{
+ eawhtargetCONSTANT,
+ eawhtargetCUTOFF,
+ eawhtargetBOLTZMANN,
+ eawhtargetLOCALBOLTZMANN,
+ eawhtargetNR
};
//! String for target distribution.
-extern const char *eawhtarget_names[eawhtargetNR+1];
+extern const char* eawhtarget_names[eawhtargetNR + 1];
//! Macro for target distribution string.
-#define EAWHTARGET(e) enum_name(e, gmx::eawhtargetNR, gmx::eawhtarget_names)
+#define EAWHTARGET(e) enum_name(e, gmx::eawhtargetNR, gmx::eawhtarget_names)
//! Weight histogram growth enum.
-enum {
- eawhgrowthEXP_LINEAR, eawhgrowthLINEAR, eawhgrowthNR
+enum
+{
+ eawhgrowthEXP_LINEAR,
+ eawhgrowthLINEAR,
+ eawhgrowthNR
};
//! String for weight histogram growth
-extern const char *eawhgrowth_names[eawhgrowthNR+1];
+extern const char* eawhgrowth_names[eawhgrowthNR + 1];
//! Macro for weight histogram growth string.
-#define EAWHGROWTH(e) enum_name(e, gmx::eawhgrowthNR, gmx::eawhgrowth_names)
+#define EAWHGROWTH(e) enum_name(e, gmx::eawhgrowthNR, gmx::eawhgrowth_names)
//! AWH potential type enum.
-enum {
- eawhpotentialCONVOLVED, eawhpotentialUMBRELLA, eawhpotentialNR
+enum
+{
+ eawhpotentialCONVOLVED,
+ eawhpotentialUMBRELLA,
+ eawhpotentialNR
};
//! String for AWH potential type
-extern const char *eawhpotential_names[eawhpotentialNR+1];
+extern const char* eawhpotential_names[eawhpotentialNR + 1];
//! Macro for AWH potential type string.
-#define EAWHPOTENTIAL(e) enum_name(e, gmx::eawhpotentialNR, gmx::eawhpotential_names)
+#define EAWHPOTENTIAL(e) enum_name(e, gmx::eawhpotentialNR, gmx::eawhpotential_names)
//! AWH bias reaction coordinate provider
-enum {
- eawhcoordproviderPULL, eawhcoordproviderNR
+enum
+{
+ eawhcoordproviderPULL,
+ eawhcoordproviderNR
};
//! String for AWH bias reaction coordinate provider.
-extern const char *eawhcoordprovider_names[eawhcoordproviderNR+1];
+extern const char* eawhcoordprovider_names[eawhcoordproviderNR + 1];
//! Macro for AWH bias reaction coordinate provider.
-#define EAWHCOORDPROVIDER(e) enum_name(e, gmx::eawhcoordproviderNR, gmx::eawhcoordprovider_names)
+#define EAWHCOORDPROVIDER(e) enum_name(e, gmx::eawhcoordproviderNR, gmx::eawhcoordprovider_names)
/*! \cond INTERNAL */
double forceConstant; /**< The force constant in kJ/mol/nm^2, kJ/mol/rad^2 */
double diffusion; /**< Estimated diffusion constant in units of nm^2/ps or rad^2/ps. */
double coordValueInit; /**< The initial coordinate value. */
- double coverDiameter; /**< The diameter that needs to be sampled around a point before it is considered covered. */
+ double coverDiameter; /**< The diameter that needs to be sampled around a point before it is considered covered. */
};
//! Parameters for an AWH bias.
struct AwhBiasParams
{
// TODO: Turn dimParams into a std::vector when moved into AWH module
- int ndim; /**< Dimension of the coordinate space. */
- AwhDimParams *dimParams; /**< AWH parameters per dimension. */
- int eTarget; /**< Type of target distribution. */
- double targetBetaScaling; /**< Beta scaling value for Boltzmann type target distributions. */
- double targetCutoff; /**< Free energy cutoff value for cutoff type target distribution in kJ/mol.*/
- int eGrowth; /**< How the biasing histogram grows. */
- int bUserData; /**< Is there a user-defined initial PMF estimate and target estimate? */
- double errorInitial; /**< Estimated initial free energy error in kJ/mol. */
- int shareGroup; /**< When >0, the bias is shared with biases of the same group and across multiple simulations when shareBiasMultisim=true */
- gmx_bool equilibrateHistogram; /**< True if the simulation starts out by equilibrating the histogram. */
+ int ndim; /**< Dimension of the coordinate space. */
+ AwhDimParams* dimParams; /**< AWH parameters per dimension. */
+ int eTarget; /**< Type of target distribution. */
+ double targetBetaScaling; /**< Beta scaling value for Boltzmann type target distributions. */
+ double targetCutoff; /**< Free energy cutoff value for cutoff type target distribution in kJ/mol.*/
+ int eGrowth; /**< How the biasing histogram grows. */
+ int bUserData; /**< Is there a user-defined initial PMF estimate and target estimate? */
+ double errorInitial; /**< Estimated initial free energy error in kJ/mol. */
+ int shareGroup; /**< When >0, the bias is shared with biases of the same group and across multiple simulations when shareBiasMultisim=true */
+ gmx_bool equilibrateHistogram; /**< True if the simulation starts out by equilibrating the histogram. */
};
//! Parameters for AWH.
struct AwhParams
{
// TODO: Turn awhBiasParams into a std::vector when moved into AWH module
- int numBias; /**< The number of AWH biases.*/
- AwhBiasParams *awhBiasParams; /**< AWH bias parameters.*/
- int64_t seed; /**< Random seed.*/
- int nstOut; /**< Output step interval.*/
- int nstSampleCoord; /**< Number of samples per coordinate sample (also used for PMF) */
- int numSamplesUpdateFreeEnergy; /**< Number of samples per free energy update. */
- int ePotential; /**< Type of potential. */
- gmx_bool shareBiasMultisim; /**< When true, share biases with shareGroup>0 between multi-simulations */
+ int numBias; /**< The number of AWH biases.*/
+ AwhBiasParams* awhBiasParams; /**< AWH bias parameters.*/
+ int64_t seed; /**< Random seed.*/
+ int nstOut; /**< Output step interval.*/
+ int nstSampleCoord; /**< Number of samples per coordinate sample (also used for PMF) */
+ int numSamplesUpdateFreeEnergy; /**< Number of samples per free energy update. */
+ int ePotential; /**< Type of potential. */
+ gmx_bool shareBiasMultisim; /**< When true, share biases with shareGroup>0 between multi-simulations */
};
/*! \endcond */
-} // namespace gmx
+} // namespace gmx
#endif /* GMX_MDTYPES_AWH_PARAMS_H */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff