Gromacs  2023.2
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#include "gromacs/fileio/readinp.h"
#include "gromacs/math/vectypes.h"

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.