read_params.h File Reference

#include "gromacs/fileio/readinp.h"
#include "gromacs/math/vectypes.h"

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Description

Declares functions needed for reading, initializing and setting the AWH parameter data types.

Author

Viveca Lindahl

Functions
void	gmx::checkAwhParams (const AwhParams &awhParams, const t_inputrec &inputrec, WarningHandler *wi)
	Check the AWH parameters. More...
void	gmx::setStateDependentAwhParams (AwhParams *awhParams, const pull_params_t &pull_params, pull_t *pull_work, const matrix box, PbcType pbcType, const tensor &compressibility, const t_inputrec &inputrec, real initLambda, const gmx_mtop_t &mtop, WarningHandler *wi)
	Sets AWH parameters that need state parameters such as the box vectors. More...
bool	gmx::awhHasFepLambdaDimension (const AwhParams &awhParams)
	Returns true when AWH has a bias with a free energy lambda state dimension.