Gromacs  2020.3
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions
#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::readAndCheckAwhParams (std::vector< t_inpfile > *inp, const t_inputrec *inputrec, warninp_t wi)
 Allocate, initialize and check the AWH parameters with values from the input file. More...
 
void gmx::setStateDependentAwhParams (AwhParams *awhParams, const pull_params_t *pull_params, pull_t *pull_work, const matrix box, int ePBC, const tensor &compressibility, const t_grpopts *inputrecGroupOptions, warninp_t wi)
 Sets AWH parameters that need state parameters such as the box vectors. More...