Gromacs  2021.3
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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

AwhParams * gmx::readAwhParams (std::vector< t_inpfile > *inp, warninp_t wi)
 Allocate and initialize the AWH parameters with values from the input file. More...
 
void gmx::checkAwhParams (const AwhParams *awhParams, const t_inputrec *inputrec, warninp_t 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_grpopts *inputrecGroupOptions, real initLambda, const gmx_mtop_t &mtop, warninp_t wi)
 Sets AWH parameters that need state parameters such as the box vectors. More...