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Enumerations | Functions | Variables
anonymous_namespace{gmx_awh.cpp} Namespace Reference

Enumerations

enum  AwhGraphSelection { AwhGraphSelection::Pmf, AwhGraphSelection::All }
 Enum for choosing AWH graph output. More...
 
enum  EnergyUnit { EnergyUnit::KJPerMol, EnergyUnit::KT }
 Energy unit options. More...
 
enum  OutputFileType { OutputFileType::Awh, OutputFileType::Friction }
 Enum for selecting output file type. More...
 

Functions

std::vector< std::string > makeLegend (const AwhBiasParams *awhBiasParams, OutputFileType outputFileType, size_t numLegend)
 Constructs a legend for a standard awh output file.
 

Variables

constexpr int maxAwhGraphs = 6
 The maximum number of observables per subblock, not including the full friction tensor. More...
 

Enumeration Type Documentation

enum anonymous_namespace{gmx_awh.cpp}::AwhGraphSelection
strong

Enum for choosing AWH graph output.

Enumerator
Pmf 

Only the PMF.

All 

All possible AWH graphs.

enum anonymous_namespace{gmx_awh.cpp}::EnergyUnit
strong

Energy unit options.

Enumerator
KJPerMol 

kJ/mol

KT 

kT

enum anonymous_namespace{gmx_awh.cpp}::OutputFileType
strong

Enum for selecting output file type.

Enumerator
Awh 

AWH, all data except friction tensor.

Friction 

The full friction tensor.

Variable Documentation

constexpr int anonymous_namespace{gmx_awh.cpp}::maxAwhGraphs = 6

The maximum number of observables per subblock, not including the full friction tensor.

This number, as well as the legends in make_legend() should match the output that mdrun writes. It would be better to define these values in a single location.