src/gromacs/awh/biassharing.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  *
  38  * \brief
  39  * Declares functions to check bias sharing properties.
  40  *
  41  * This actual sharing of biases is currently implemeted in BiasState.
  42  *
  43  * \author Berk Hess <hess@kth.se>
  44  * \ingroup module_awh
  45  */
  46
  47 #ifndef GMX_AWH_BIASSHARING_H
  48 #define GMX_AWH_BIASSHARING_H
  49
  50 #include <cstddef>
  51
  52 #include <vector>
  53
  54 struct gmx_multisim_t;
  55
  56 namespace gmx
  57 {
  58
  59 struct AwhParams;
  60
  61 /*! \brief Returns if any bias is sharing within a simulation.
  62  *
  63  * \param[in] awhParams  The AWH parameters.
  64  */
  65 bool haveBiasSharingWithinSimulation(const AwhParams &awhParams);
  66
  67 /*! \brief Checks if biases are compatible for sharing between simulations, throws if not.
  68  *
  69  * Should be called simultaneously on the master rank of every simulation.
  70  * Note that this only checks for technical compatibility. It is up to
  71  * the user to check that the sharing physically makes sense.
  72  * Throws an exception when shared biases are not compatible.
  73  *
  74  * \param[in] awhParams     The AWH parameters.
  75  * \param[in] pointSize     Vector of grid-point sizes for each bias.
  76  * \param[in] multiSimComm  Struct for multi-simulation communication.
  77  */
  78 void biasesAreCompatibleForSharingBetweenSimulations(const AwhParams           &awhParams,
  79                                                      const std::vector<size_t> &pointSize,
  80                                                      const gmx_multisim_t      *multiSimComm);
  81
  82 }      // namespace gmx
  83
  84 #endif /* GMX_AWH_BIASSHARING_H */