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/nbnxm/nbnxm_geometry.h"
  50 #include "gromacs/utility/gmxassert.h"
  51
  52
  53 PairlistParams::PairlistParams(const Nbnxm::KernelType kernelType,
  54                                const bool              haveFep,
  55                                const real              rlist,
  56                                const bool              haveMultipleDomains) :
  57     haveFep(haveFep),
  58     rlistOuter(rlist),
  59     rlistInner(rlist),
  60     haveMultipleDomains(haveMultipleDomains),
  61     useDynamicPruning(false),
  62     nstlistPrune(-1),
  63     numRollingPruningParts(1),
  64     lifetime(-1)
  65 {
  66     if (!Nbnxm::kernelTypeUsesSimplePairlist(kernelType))
  67     {
  68         pairlistType = PairlistType::HierarchicalNxN;
  69     }
  70     else
  71     {
  72         switch (Nbnxm::JClusterSizePerKernelType[kernelType])
  73         {
  74             case 2:
  75                 pairlistType = PairlistType::Simple4x2;
  76                 break;
  77             case 4:
  78                 pairlistType = PairlistType::Simple4x4;
  79                 break;
  80             case 8:
  81                 pairlistType = PairlistType::Simple4x8;
  82                 break;
  83             default:
  84                 GMX_RELEASE_ASSERT(false, "Kernel type does not have a pairlist type");
  85         }
  86     }
  87 }