src/gromacs/nbnxm/pairlistsets.h

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  35
  36 /*! \internal \file
  37  *
  38  * \brief
  39  * Declares the PairlistSets class
  40  *
  41  * This class holds the local and non-local pairlist sets.
  42  *
  43  * \author Berk Hess <hess@kth.se>
  44  * \ingroup module_nbnxm
  45  */
  46
  47 #ifndef GMX_NBNXM_PAIRLISTSETS_H
  48 #define GMX_NBNXM_PAIRLISTSETS_H
  49
  50 #include <memory>
  51
  52 #include "locality.h"
  53 #include "pairlistparams.h"
  54
  55 struct nbnxn_atomdata_t;
  56 class PairlistSet;
  57 enum class PairlistType;
  58 class PairSearch;
  59 struct t_blocka;
  60 struct t_nrnb;
  61
  62
  63 class PairlistSets
  64 {
  65     public:
  66         PairlistSets(const PairlistParams &pairlistParams,
  67                      bool                  haveMultipleDomains,
  68                      int                   minimumIlistCountForGpuBalancing);
  69
  70         //! Construct the pairlist set for the given locality
  71         void construct(Nbnxm::InteractionLocality  iLocality,
  72                        PairSearch                 *pairSearch,
  73                        nbnxn_atomdata_t           *nbat,
  74                        const t_blocka             *excl,
  75                        int64_t                     step,
  76                        t_nrnb                     *nrnb);
  77
  78         //! Dispatches the dynamic pruning kernel for the given locality
  79         void dispatchPruneKernel(Nbnxm::InteractionLocality  iLocality,
  80                                  const nbnxn_atomdata_t     *nbat,
  81                                  const rvec                 *shift_vec);
  82
  83         //! Returns the pair list parameters
  84         const PairlistParams &params() const
  85         {
  86             return params_;
  87         }
  88
  89         //! Returns the number of steps performed with the current pair list
  90         int numStepsWithPairlist(int64_t step) const
  91         {
  92             return step - outerListCreationStep_;
  93         }
  94
  95         //! Returns whether step is a dynamic list pruning step, for CPU lists
  96         bool isDynamicPruningStepCpu(int64_t step) const
  97         {
  98             return (params_.useDynamicPruning &&
  99                     numStepsWithPairlist(step) % params_.nstlistPrune == 0);
 100         }
 101
 102         //! Returns whether step is a dynamic list pruning step, for GPU lists
 103         bool isDynamicPruningStepGpu(int64_t step) const
 104         {
 105             const int age = numStepsWithPairlist(step);
 106
 107             return (params_.useDynamicPruning &&
 108                     age > 0 &&
 109                     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,
 115                                  real rlistInner)
 116         {
 117             params_.rlistOuter = rlistOuter;
 118             params_.rlistInner = rlistInner;
 119         }
 120
 121         //! Returns the pair-list set for the given locality
 122         const PairlistSet &pairlistSet(Nbnxm::InteractionLocality iLocality) const
 123         {
 124             if (iLocality == Nbnxm::InteractionLocality::Local)
 125             {
 126                 return *localSet_;
 127             }
 128             else
 129             {
 130                 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
 131                 return *nonlocalSet_;
 132             }
 133         }
 134
 135     private:
 136         //! Returns the pair-list set for the given locality
 137         PairlistSet &pairlistSet(Nbnxm::InteractionLocality iLocality)
 138         {
 139             if (iLocality == Nbnxm::InteractionLocality::Local)
 140             {
 141                 return *localSet_;
 142             }
 143             else
 144             {
 145                 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
 146                 return *nonlocalSet_;
 147             }
 148         }
 149
 150         //! Parameters for the search and list pruning setup
 151         PairlistParams               params_;
 152         //! Pair list balancing parameter for use with GPU
 153         int                          minimumIlistCountForGpuBalancing_;
 154         //! Local pairlist set
 155         std::unique_ptr<PairlistSet> localSet_;
 156         //! Non-local pairlist set
 157         std::unique_ptr<PairlistSet> nonlocalSet_;
 158         //! MD step at with the outer lists in pairlistSets_ were created
 159         int64_t                      outerListCreationStep_;
 160 };
 161
 162 #endif