Gromacs
2024.4
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#include <map>
#include <vector>
#include "gromacs/fileio/enxio.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
This file contains the BiasWriter class that prepares and writes data of a Bias to an energy file.
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::SharedForceCorrelationVolume, gmx::AwhOutputEntryType::SharedFrictionTensor } |
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... | |