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37 /*! \libinternal \file
40 * Declares functions needed for reading, initializing and setting the AWH parameter data types.
42 * \author Viveca Lindahl
47 #ifndef GMX_AWH_READPARAMS_H
48 #define GMX_AWH_READPARAMS_H
50 #include "gromacs/fileio/readinp.h"
51 #include "gromacs/math/vectypes.h"
62 /*! \brief Allocate, initialize and check the AWH parameters with values from the input file.
64 * \param[in,out] inp Input file entries.
65 * \param[in] inputrec Input parameter struct.
66 * \param[in,out] wi Struct for bookeeping warnings.
67 * \returns AWH parameters.
69 AwhParams
* readAndCheckAwhParams(std::vector
<t_inpfile
>* inp
, const t_inputrec
* inputrec
, warninp_t wi
);
73 * Sets AWH parameters that need state parameters such as the box vectors.
75 * \param[in,out] awhParams AWH parameters.
76 * \param[in] pull_params Pull parameters.
77 * \param[in,out] pull_work Pull working struct to register AWH bias in.
78 * \param[in] box Box vectors.
79 * \param[in] ePBC Periodic boundary conditions enum.
80 * \param[in] compressibility Compressibility matrix for pressure coupling, pass all 0 without pressure coupling
81 * \param[in] inputrecGroupOptions Parameters for atom groups.
82 * \param[in,out] wi Struct for bookeeping warnings.
84 * \note This function currently relies on the function set_pull_init to have been called.
86 void setStateDependentAwhParams(AwhParams
* awhParams
,
87 const pull_params_t
* pull_params
,
91 const tensor
& compressibility
,
92 const t_grpopts
* inputrecGroupOptions
,
97 #endif /* GMX_AWH_READPARAMS_H */