#include <gromacs/applied_forces/awh/dimparams.h>

Description

Constant parameters for each dimension of the coordinate.

Classes
struct	FepDimParams
	Type for storing dimension parameters for free-energy lambda type dimensions. More...

struct	PullDimParams
	Type for storing dimension parameters for pull type dimensions. More...

Public Member Functions
bool	isPullDimension () const
	Returns whether this dimension is coupled to a pull coordinate.

bool	isFepLambdaDimension () const
	Returns whether this dimension has lambda states and thereby is a dimension coupled to lambda.

const PullDimParams &	pullDimParams () const
	Returns pull dimension parameters, only call for pull dimensions.

const FepDimParams &	fepDimParams () const
	Returns FEP dimension parameters, only call for FEP dimensions.

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...

Static Public Member Functions
static DimParams	pullDimParams (double conversionFactor, double forceConstant, double beta)
	Builder function for pull dimension parameters. More...

static DimParams	fepLambdaDimParams (int numFepLambdaStates, double beta)
	Builder function for FEP lambda dimension parameters. More...

Public Attributes
const std::variant < PullDimParams, FepDimParams >	dimParams_
	Parameters for pull dimensions, either type pull or free-energy lambda.

const double	userCoordUnitsToInternal_
	Conversion factor for ordinate units.

Member Function Documentation

static DimParams gmx::DimParams::fepLambdaDimParams	(	int	numFepLambdaStates,
		double	beta
	)

inlinestatic

Builder function for FEP lambda dimension parameters.

Parameters

[in]	numFepLambdaStates	Number of lambda states in the system.
[in]	beta	1/(k_B T).

static DimParams gmx::DimParams::pullDimParams	(	double	conversionFactor,
		double	forceConstant,
		double	beta
	)

inlinestatic

Builder function for pull dimension parameters.

Parameters

[in]	conversionFactor	Conversion factor from user coordinate units to bias internal units (=c_deg2Rad for angles).
[in]	forceConstant	The harmonic force constant.
[in]	beta	1/(k_B T).

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

inline

Convert internal coordinate units to external, user coordinate units.

Parameters

[in] value Value to convert.

double gmx::DimParams::scaleUserInputToInternal ( double value ) const

inline

Convert external, user coordinate units to internal coordinate units.

Parameters

[in] value Value to convert.

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