src/gromacs/awh/read_params.h

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  36
  37 /*! \libinternal \file
  38  *
  39  * \brief
  40  * Declares functions needed for reading, initializing and setting the AWH parameter data types.
  41  *
  42  * \author Viveca Lindahl
  43  * \inlibraryapi
  44  * \ingroup module_awh
  45  */
  46
  47 #ifndef GMX_AWH_READPARAMS_H
  48 #define GMX_AWH_READPARAMS_H
  49
  50 #include "gromacs/fileio/readinp.h"
  51 #include "gromacs/math/vectypes.h"
  52
  53 struct t_grpopts;
  54 struct t_inputrec;
  55 struct pull_params_t;
  56 struct pull_t;
  57
  58 namespace gmx
  59 {
  60 struct AwhParams;
  61
  62 /*! \brief Allocate, initialize and check the AWH parameters with values from the input file.
  63  *
  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.
  68  */
  69 AwhParams* readAndCheckAwhParams(std::vector<t_inpfile>* inp, const t_inputrec* inputrec, warninp_t wi);
  70
  71
  72 /*! \brief
  73  * Sets AWH parameters that need state parameters such as the box vectors.
  74  *
  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.
  83  *
  84  * \note This function currently relies on the function set_pull_init to have been called.
  85  */
  86 void setStateDependentAwhParams(AwhParams*           awhParams,
  87                                 const pull_params_t* pull_params,
  88                                 pull_t*              pull_work,
  89                                 const matrix         box,
  90                                 int                  ePBC,
  91                                 const tensor&        compressibility,
  92                                 const t_grpopts*     inputrecGroupOptions,
  93                                 warninp_t            wi);
  94
  95 } // namespace gmx
  96
  97 #endif /* GMX_AWH_READPARAMS_H */