biaswriter.h File Reference

#include <map>
#include <vector>
#include "gromacs/fileio/enxio.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"

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Description

This file contains the BiasWriter class that prepares and writes data of a Bias to an energy file.

Author

Viveca Lindahl

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::AwhEnergyBlock
	AWH output data block that can be written to an energy file block. More...
class	gmx::BiasWriter
	Class organizing the output data storing and writing of an AWH bias. More...

Enumerations
enum	gmx::AwhOutputEntryType {   gmx::AwhOutputEntryType::MetaData, gmx::AwhOutputEntryType::CoordValue, gmx::AwhOutputEntryType::Pmf, gmx::AwhOutputEntryType::Bias,   gmx::AwhOutputEntryType::Visits, gmx::AwhOutputEntryType::Weights, gmx::AwhOutputEntryType::Target, gmx::AwhOutputEntryType::ForceCorrelationVolume,   gmx::AwhOutputEntryType::FrictionTensor }
	Enum with the AWH variables to write. More...
enum	gmx::AwhOutputMetaData { gmx::AwhOutputMetaData::NumBlock, gmx::AwhOutputMetaData::TargetError, gmx::AwhOutputMetaData::ScaledSampleWeight, gmx::AwhOutputMetaData::Count }
	Enum with the types of metadata to write. More...
enum	gmx::Normalization { gmx::Normalization::None, gmx::Normalization::Coordinate, gmx::Normalization::FreeEnergy, gmx::Normalization::Distribution }
	Enum with different ways of normalizing the output. More...