Gromacs  2024.2
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AwhReader Class Reference


All options and meta-data needed for the AWH output.

Public Member Functions

 AwhReader (const AwhParams &awhParams, int numFileOptions, const t_filenm *filenames, AwhGraphSelection awhGraphSelection, EnergyUnit energyUnit, real kT, const t_enxblock *block)
void processAwhFrame (const t_enxblock &block, double time, const gmx_output_env_t *oenv) const
 Extract and print AWH data for an AWH block of one energy frame.

Public Attributes

const real kT_
 kB*T in kJ/mol. More...

Member Data Documentation

const real AwhReader::kT_

kB*T in kJ/mol.

The documentation for this class was generated from the following file: