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.