Gromacs
2026.0-dev-20241204-d69d709
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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... | |
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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.