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39 * Declares the DimParams struct and AWH vector types.
41 * This class holds the physical information for a dimension
42 * of the bias reaction-coordinate grid.
44 * \author Viveca Lindahl
45 * \author Berk Hess <hess@kth.se>
49 #ifndef GMX_AWH_DIMPARAMS_H
50 #define GMX_AWH_DIMPARAMS_H
54 #include "gromacs/math/vectypes.h"
55 #include "gromacs/utility/basedefinitions.h"
60 //! The maximum dimensionality of the AWH coordinate.
61 static const int c_biasMaxNumDim
= 4;
63 //! A real vector in AWH coordinate space.
64 typedef double awh_dvec
[c_biasMaxNumDim
];
66 //! An integer vector in AWH coordinate space.
67 typedef int awh_ivec
[c_biasMaxNumDim
];
69 /*! \internal \brief Constant parameters for each dimension of the coordinate.
76 * \param[in] conversionFactor Conversion factor from user coordinate units to bias internal units (=DEG2RAD for angles).
77 * \param[in] forceConstant The harmonic force constant.
78 * \param[in] beta 1/(k_B T).
80 DimParams(double conversionFactor
,
84 betak(beta
*forceConstant
),
85 userCoordUnitsToInternal(conversionFactor
)
89 /*! \brief Convert internal coordinate units to external, user coordinate units.
91 * \param[in] value Value to convert.
92 * \returns the converted value.
94 double scaleInternalToUserInput(double value
) const
96 return value
/userCoordUnitsToInternal
;
99 /*! \brief Convert external, user coordinate units to internal coordinate units.
101 * \param[in] value Value to convert.
102 * \returns the converted value.
104 double scaleUserInputToInternal(double value
) const
106 return value
*userCoordUnitsToInternal
;
109 const double k
; /**< Force constant (kJ/mol/nm^2) for each coordinate dimension. */
110 const double betak
; /**< Inverse variance (1/nm^2) for each coordinate dimension. */
111 const double userCoordUnitsToInternal
; /**< Conversion factor coordinate units. */
116 #endif /* GMX_AWH_DIMPARAMS_H */