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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]biasThe AWH bias.
[in]dimIndexDimensional 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]outputTypeOutput entry type.
[in]biasThe AWH bias.
[in]numBlocksThe 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).