src/gromacs/nbnxm/pairlistsets.h

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  36
  37 /*! \internal \file
  38  *
  39  * \brief
  40  * Declares the PairlistSets class
  41  *
  42  * This class holds the local and non-local pairlist sets.
  43  *
  44  * \author Berk Hess <hess@kth.se>
  45  * \ingroup module_nbnxm
  46  */
  47
  48 #ifndef GMX_NBNXM_PAIRLISTSETS_H
  49 #define GMX_NBNXM_PAIRLISTSETS_H
  50
  51 #include <memory>
  52
  53 #include "gromacs/mdtypes/locality.h"
  54
  55 #include "pairlistparams.h"
  56
  57 struct nbnxn_atomdata_t;
  58 class PairlistSet;
  59 enum class PairlistType;
  60 class PairSearch;
  61 struct t_nrnb;
  62
  63 namespace gmx
  64 {
  65 template<typename>
  66 class ListOfLists;
  67 }
  68
  69 class PairlistSets
  70 {
  71 public:
  72     PairlistSets(const PairlistParams& pairlistParams,
  73                  bool                  haveMultipleDomains,
  74                  int                   minimumIlistCountForGpuBalancing);
  75
  76     //! Construct the pairlist set for the given locality
  77     void construct(gmx::InteractionLocality     iLocality,
  78                    PairSearch*                  pairSearch,
  79                    nbnxn_atomdata_t*            nbat,
  80                    const gmx::ListOfLists<int>& exclusions,
  81                    int64_t                      step,
  82                    t_nrnb*                      nrnb);
  83
  84     //! Dispatches the dynamic pruning kernel for the given locality
  85     void dispatchPruneKernel(gmx::InteractionLocality iLocality,
  86                              const nbnxn_atomdata_t*  nbat,
  87                              const rvec*              shift_vec);
  88
  89     //! Returns the pair list parameters
  90     const PairlistParams& params() const { return params_; }
  91
  92     //! Returns the number of steps performed with the current pair list
  93     int numStepsWithPairlist(int64_t step) const
  94     {
  95         return static_cast<int>(step - outerListCreationStep_);
  96     }
  97
  98     //! Returns whether step is a dynamic list pruning step, for CPU lists
  99     bool isDynamicPruningStepCpu(int64_t step) const
 100     {
 101         return (params_.useDynamicPruning && numStepsWithPairlist(step) % params_.nstlistPrune == 0);
 102     }
 103
 104     //! Returns whether step is a dynamic list pruning step, for GPU lists
 105     bool isDynamicPruningStepGpu(int64_t step) const
 106     {
 107         const int age = numStepsWithPairlist(step);
 108
 109         return (params_.useDynamicPruning && age > 0 && age < params_.lifetime
 110                 && (params_.haveMultipleDomains || age % 2 == 0));
 111     }
 112
 113     //! Changes the pair-list outer and inner radius
 114     void changePairlistRadii(real rlistOuter, real rlistInner)
 115     {
 116         params_.rlistOuter = rlistOuter;
 117         params_.rlistInner = rlistInner;
 118     }
 119
 120     //! Returns the pair-list set for the given locality
 121     const PairlistSet& pairlistSet(gmx::InteractionLocality iLocality) const
 122     {
 123         if (iLocality == gmx::InteractionLocality::Local)
 124         {
 125             return *localSet_;
 126         }
 127         else
 128         {
 129             GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
 130             return *nonlocalSet_;
 131         }
 132     }
 133
 134 private:
 135     //! Returns the pair-list set for the given locality
 136     PairlistSet& pairlistSet(gmx::InteractionLocality iLocality)
 137     {
 138         if (iLocality == gmx::InteractionLocality::Local)
 139         {
 140             return *localSet_;
 141         }
 142         else
 143         {
 144             GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
 145             return *nonlocalSet_;
 146         }
 147     }
 148
 149     //! Parameters for the search and list pruning setup
 150     PairlistParams params_;
 151     //! Pair list balancing parameter for use with GPU
 152     int minimumIlistCountForGpuBalancing_;
 153     //! Local pairlist set
 154     std::unique_ptr<PairlistSet> localSet_;
 155     //! Non-local pairlist set
 156     std::unique_ptr<PairlistSet> nonlocalSet_;
 157     //! MD step at with the outer lists in pairlistSets_ were created
 158     int64_t outerListCreationStep_;
 159 };
 160
 161 #endif