src/gromacs/nbnxm/pairlistparams.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2019, 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  * \brief
  38  * Implements the PairlistParams constructor
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \ingroup module_nbnxm
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "pairlistparams.h"
  47
  48 #include "gromacs/nbnxm/nbnxm.h"
  49 #include "gromacs/utility/gmxassert.h"
  50
  51 #include "nbnxm_geometry.h"
  52
  53
  54 PairlistParams::PairlistParams(const Nbnxm::KernelType kernelType,
  55                                const bool              haveFep,
  56                                const real              rlist,
  57                                const bool              haveMultipleDomains) :
  58     haveFep(haveFep),
  59     rlistOuter(rlist),
  60     rlistInner(rlist),
  61     haveMultipleDomains(haveMultipleDomains),
  62     useDynamicPruning(false),
  63     nstlistPrune(-1),
  64     numRollingPruningParts(1),
  65     lifetime(-1)
  66 {
  67     if (!Nbnxm::kernelTypeUsesSimplePairlist(kernelType))
  68     {
  69         pairlistType = PairlistType::HierarchicalNxN;
  70     }
  71     else
  72     {
  73         switch (Nbnxm::JClusterSizePerKernelType[kernelType])
  74         {
  75             case 2: pairlistType = PairlistType::Simple4x2; break;
  76             case 4: pairlistType = PairlistType::Simple4x4; break;
  77             case 8: pairlistType = PairlistType::Simple4x8; break;
  78             default: GMX_RELEASE_ASSERT(false, "Kernel type does not have a pairlist type");
  79         }
  80     }
  81 }