src/gromacs/awh/read_params.h

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  35
  36 /*! \libinternal \file
  37  *
  38  * \brief
  39  * Declares functions needed for reading, initializing and setting the AWH parameter data types.
  40  *
  41  * \author Viveca Lindahl
  42  * \inlibraryapi
  43  * \ingroup module_awh
  44  */
  45
  46 #ifndef GMX_AWH_READPARAMS_H
  47 #define GMX_AWH_READPARAMS_H
  48
  49 #include "gromacs/fileio/readinp.h"
  50 #include "gromacs/math/vectypes.h"
  51
  52 struct t_grpopts;
  53 struct t_inputrec;
  54 struct pull_params_t;
  55 struct pull_t;
  56
  57 namespace gmx
  58 {
  59 struct AwhParams;
  60
  61 /*! \brief Allocate, initialize and check the AWH parameters with values from the input file.
  62  *
  63  * \param[in,out] inp          Input file entries.
  64  * \param[in]     inputrec     Input parameter struct.
  65  * \param[in,out] wi           Struct for bookeeping warnings.
  66  * \returns AWH parameters.
  67  */
  68 AwhParams *readAndCheckAwhParams(std::vector<t_inpfile> *inp,
  69                                  const t_inputrec       *inputrec,
  70                                  warninp_t               wi);
  71
  72
  73 /*! \brief
  74  * Sets AWH parameters that need state parameters such as the box vectors.
  75  *
  76  * \param[in,out] awhParams             AWH parameters.
  77  * \param[in]     pull_params           Pull parameters.
  78  * \param[in,out] pull_work             Pull working struct to register AWH bias in.
  79  * \param[in]     box                   Box vectors.
  80  * \param[in]     ePBC                  Periodic boundary conditions enum.
  81  * \param[in]     compressibility       Compressibility matrix for pressure coupling, pass all 0 without pressure coupling
  82  * \param[in]     inputrecGroupOptions  Parameters for atom groups.
  83  * \param[in,out] wi                    Struct for bookeeping warnings.
  84  *
  85  * \note This function currently relies on the function set_pull_init to have been called.
  86  */
  87 void setStateDependentAwhParams(AwhParams           *awhParams,
  88                                 const pull_params_t *pull_params,
  89                                 pull_t              *pull_work,
  90                                 const matrix         box,
  91                                 int                  ePBC,
  92                                 const tensor        &compressibility,
  93                                 const t_grpopts     *inputrecGroupOptions,
  94                                 warninp_t            wi);
  95
  96 }      // namespace gmx
  97
  98 #endif /* GMX_AWH_READPARAMS_H */