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gmx::DimParams Struct Reference

#include <gromacs/awh/dimparams.h>

Description

Constant parameters for each dimension of the coordinate.

Public Member Functions

 DimParams (double conversionFactor, double forceConstant, double beta)
 Constructor. More...
 
double scaleInternalToUserInput (double value) const
 Convert internal coordinate units to external, user coordinate units. More...
 
double scaleUserInputToInternal (double value) const
 Convert external, user coordinate units to internal coordinate units. More...
 

Public Attributes

const double k
 Force constant (kJ/mol/nm^2) for each coordinate dimension. More...
 
const double betak
 Inverse variance (1/nm^2) for each coordinate dimension. More...
 
const double userCoordUnitsToInternal
 Conversion factor coordinate units. More...
 

Constructor & Destructor Documentation

gmx::DimParams::DimParams ( double  conversionFactor,
double  forceConstant,
double  beta 
)
inline

Constructor.

Parameters
[in]conversionFactorConversion factor from user coordinate units to bias internal units (=DEG2RAD for angles).
[in]forceConstantThe harmonic force constant.
[in]beta1/(k_B T).

Member Function Documentation

double gmx::DimParams::scaleInternalToUserInput ( double  value) const
inline

Convert internal coordinate units to external, user coordinate units.

Parameters
[in]valueValue to convert.
Returns
the converted value.
double gmx::DimParams::scaleUserInputToInternal ( double  value) const
inline

Convert external, user coordinate units to internal coordinate units.

Parameters
[in]valueValue to convert.
Returns
the converted value.

Member Data Documentation

const double gmx::DimParams::betak

Inverse variance (1/nm^2) for each coordinate dimension.

const double gmx::DimParams::k

Force constant (kJ/mol/nm^2) for each coordinate dimension.

const double gmx::DimParams::userCoordUnitsToInternal

Conversion factor coordinate units.


The documentation for this struct was generated from the following file: