Gromacs
2020.4
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#include "gromacs/fileio/readinp.h"
#include "gromacs/math/vectypes.h"
Declares functions needed for reading, initializing and setting the AWH parameter data types.
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... | |