Move PairlistSet declaration

[alexxy/gromacs.git] / src / gromacs / nbnxm / pairlistset.h

diff --git a/src/gromacs/nbnxm/pairlistset.h b/src/gromacs/nbnxm/pairlistset.h
index a35db0f83598be98f409f3a2bc81418ded29d31f..1eea57d0e44d08a90b7f387d5c7330c433332bf6 100644 (file)
--- a/src/gromacs/nbnxm/pairlistset.h
+++ b/src/gromacs/nbnxm/pairlistset.h
@@ -33,6 +33,19 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 
+/*! \internal \file
+ *
+ * \brief
+ * Declares the PairlistSet class
+ *
+ * There is one PairlistSet object per locality. A PairlistSet
+ * holds a list of CPU- or GPU-type pairlist objects, one for each thread,
+ * as well as helper objects to construct each of those pairlists.
+ *
+ * \author Berk Hess <hess@kth.se>
+ * \ingroup module_nbnxm
+ */
+
 #ifndef GMX_NBNXM_PAIRLISTSET_H
 #define GMX_NBNXM_PAIRLISTSET_H
 
@@ -44,9 +57,100 @@
 
 #include "locality.h"
 
-/* Tells if the pair-list corresponding to nb_kernel_type is simple.
- * Returns FALSE for super-sub type pair-list.
+struct PairlistParams;
+struct PairsearchWork;
+struct SearchCycleCounting;
+struct t_nrnb;
+
+namespace Nbnxm
+{
+class GridSet;
+}
+
+/*! \internal
+ * \brief An object that holds the local or non-local pairlists
  */
-gmx_bool nbnxn_kernel_pairlist_simple(int nb_kernel_type);
+class PairlistSet
+{
+    public:
+        //! Constructor: initializes the pairlist set as empty
+        PairlistSet(Nbnxm::InteractionLocality  locality,
+                    const PairlistParams       &listParams);
+
+        ~PairlistSet();
+
+        //! Constructs the pairlists in the set using the coordinates in \p nbat
+        void constructPairlists(const Nbnxm::GridSet          &gridSet,
+                                gmx::ArrayRef<PairsearchWork>  searchWork,
+                                nbnxn_atomdata_t              *nbat,
+                                const t_blocka                *excl,
+                                Nbnxm::KernelType              kernelType,
+                                int                            minimumIlistCountForGpuBalancing,
+                                t_nrnb                        *nrnb,
+                                SearchCycleCounting           *searchCycleCounting);
+
+        //! Dispatch the kernel for dynamic pairlist pruning
+        void dispatchPruneKernel(const nbnxn_atomdata_t *nbat,
+                                 const rvec             *shift_vec,
+                                 Nbnxm::KernelType       kernelType);
+
+        //! Returns the locality
+        Nbnxm::InteractionLocality locality() const
+        {
+            return locality_;
+        }
+
+        //! Returns the lists of CPU pairlists
+        gmx::ArrayRef<const NbnxnPairlistCpu> cpuLists() const
+        {
+            return cpuLists_;
+        }
+
+        //! Returns a pointer to the GPU pairlist, nullptr when not present
+        const NbnxnPairlistGpu *gpuList() const
+        {
+            if (!gpuLists_.empty())
+            {
+                return &gpuLists_[0];
+            }
+            else
+            {
+                return nullptr;
+            }
+        }
+
+        //! Returns the lists of free-energy pairlists, empty when nonbonded interactions are not perturbed
+        gmx::ArrayRef<t_nblist const * const> fepLists() const
+        {
+            return fepLists_;
+        }
+
+    private:
+        //! The locality of the pairlist set
+        Nbnxm::InteractionLocality     locality_;
+        //! List of pairlists in CPU layout
+        std::vector<NbnxnPairlistCpu>  cpuLists_;
+        //! List of working list for rebalancing CPU lists
+        std::vector<NbnxnPairlistCpu>  cpuListsWork_;
+        //! List of pairlists in GPU layout
+        std::vector<NbnxnPairlistGpu>  gpuLists_;
+        //! Pairlist parameters describing setup and ranges
+        const PairlistParams          &params_;
+        //! Tells whether multiple lists get merged into one (the first) after creation
+        bool                           combineLists_;
+        //! Tells whether the lists is of CPU type, otherwise GPU type
+        gmx_bool                       isCpuType_;
+        //! Lists for perturbed interactions in simple atom-atom layout
+        std::vector<t_nblist *>        fepLists_;
+
+    public:
+        /* Pair counts for flop counting */
+        //! Total number of atom pairs for LJ+Q kernel
+        int natpair_ljq_;
+        //! Total number of atom pairs for LJ kernel
+        int natpair_lj_;
+        //! Total number of atom pairs for Q kernel
+        int natpair_q_;
+};
 
 #endif