src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_prune.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2016,2017, 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 /*! \libinternal \file
  37  *
  38  * \brief
  39  * Declares the pair-list pruning kernel wrapper function.
  40  *
  41  * The wrapper function internally performs the OpenMP parallelization
  42  * and calls the selected kernel flavor (different SIMD types / C reference).
  43  *
  44  * \author Berk Hess <hess@kth.se>
  45  */
  46
  47 #include "gromacs/math/vectypes.h"
  48 #include "gromacs/utility/real.h"
  49
  50 struct nonbonded_verlet_group_t;
  51
  52 /*! \brief Prune all pair-lists in the set with distance \p rlistInner
  53  *
  54  * For all pair-lists in the set takes the outer list and prunes out
  55  * pairs beyond \p rlistInner and writes the result to a list that is
  56  * to be consumed by the non-bonded kernel.
  57  */
  58 void nbnxn_kernel_cpu_prune(nonbonded_verlet_group_t  *nbvg,
  59                             const rvec                *shift_vec,
  60                             real                       rlistInner);