gmx::anonymous_namespace{biaswriter.cpp} Namespace Reference

Functions
float	getCoordNormalizationValue (const Bias &bias, int dimIndex)
	Gets the coordinate normalization value for the given dimension. More...
float	getNormalizationValue (AwhOutputEntryType outputType, const Bias &bias, int numBlocks)
	Gets the normalization value for the given output entry type. More...

Variables
const std::map < AwhOutputEntryType, Normalization >	outputTypeToNormalization
	Map the output entry type to a normalization type. More...

Function Documentation

float gmx::anonymous_namespace{biaswriter.cpp}::getCoordNormalizationValue	(	const Bias &	bias,
		int	dimIndex
	)

Gets the coordinate normalization value for the given dimension.

Parameters

[in]	bias	The AWH bias.
[in]	dimIndex	Dimensional index.

Returns

the coordinate normalization value.

float gmx::anonymous_namespace{biaswriter.cpp}::getNormalizationValue	(	AwhOutputEntryType	outputType,
		const Bias &	bias,
		int	numBlocks
	)

Gets the normalization value for the given output entry type.

Parameters

[in]	outputType	Output entry type.
[in]	bias	The AWH bias.
[in]	numBlocks	The number of blocks for this output type.

Returns

the normalization value.

Variable Documentation

const std::map<AwhOutputEntryType, Normalization> gmx::anonymous_namespace{biaswriter.cpp}::outputTypeToNormalization

Initial value:

= {
    { AwhOutputEntryType::MetaData, Normalization::None },
    { AwhOutputEntryType::CoordValue, Normalization::Coordinate },
    { AwhOutputEntryType::Pmf, Normalization::FreeEnergy },
    { AwhOutputEntryType::Bias, Normalization::FreeEnergy },
    { AwhOutputEntryType::Visits, Normalization::Distribution },
    { AwhOutputEntryType::Weights, Normalization::Distribution },
    { AwhOutputEntryType::Target, Normalization::Distribution },
    { AwhOutputEntryType::ForceCorrelationVolume, Normalization::Distribution },
    { AwhOutputEntryType::FrictionTensor, Normalization::None }
}

Map the output entry type to a normalization type.

The data is written to energy file blocks in the order given by the iterator of this map, which is based on the enum value (and matches the order of the lines below).