Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
AwhReader Class Reference

Description

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)
 Constructor.
 
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: