#include "gromacs/nbnxm/pairlist.h"
#include "gromacs/nbnxm/pairlistset.h"
#include "gromacs/utility/arrayref.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
+#include "locality.h"
+
// TODO: Remove this include and the two nbnxm includes above
#include "nbnxm_gpu.h"
nbnxnkNR
} nbnxn_kernel_type;
+namespace Nbnxm
+{
+
/*! \brief Return a string identifying the kernel type.
*
* \param [in] kernel_type nonbonded kernel types, takes values from the nbnxn_kernel_type enum
* \returns a string identifying the kernel corresponding to the type passed as argument
*/
-const char *lookup_nbnxn_kernel_name(int kernel_type);
+const char *lookup_kernel_name(int kernel_type);
+
+} // namespace Nbnxm
/*! \brief Ewald exclusion types */
enum {
ewaldexclTable, ewaldexclAnalytical
};
-/*! \brief Atom locality indicator: local, non-local, all.
- *
- * Used for calls to:
- * gridding, pair-search, force calculation, x/f buffer operations
- * */
-enum {
- eatLocal = 0, eatNonlocal = 1, eatAll
-};
-
-/*! \brief Tests for local atom range */
-#define LOCAL_A(x) ((x) == eatLocal)
-/*! \brief Tests for non-local atom range */
-#define NONLOCAL_A(x) ((x) == eatNonlocal)
-/*! \brief Tests for either local or non-local atom range */
-#define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
-
-/*! \brief Interaction locality indicator
- *
- * Used in pair-list search/calculations in the following manner:
- * - local interactions require local atom data and affect local output only;
- * - non-local interactions require both local and non-local atom data and
- * affect both local- and non-local output.
- */
-enum {
- eintLocal = 0, eintNonlocal = 1
-};
-
-/*! \brief Tests for local interaction indicator */
-#define LOCAL_I(x) ((x) == eintLocal)
-/*! \brief Tests for non-local interaction indicator */
-#define NONLOCAL_I(x) ((x) == eintNonlocal)
-
/*! \brief Flag to tell the nonbonded kernels whether to clear the force output buffers */
enum {
enbvClearFNo, enbvClearFYes
/*! \libinternal
* \brief Top-level non-bonded data structure for the Verlet-type cut-off scheme. */
-typedef struct nonbonded_verlet_t {
- std::unique_ptr<NbnxnListParameters> listParams; /**< Parameters for the search and list pruning setup */
- std::unique_ptr<nbnxn_search> nbs; /**< n vs n atom pair searching data */
- int ngrp; /**< number of interaction groups */
- nonbonded_verlet_group_t grp[2]; /**< local and non-local interaction group */
- nbnxn_atomdata_t *nbat; /**< atom data */
-
- gmx_bool bUseGPU; /**< TRUE when non-bonded interactions are computed on a physical GPU */
- EmulateGpuNonbonded emulateGpu; /**< true when non-bonded interactions are computed on the CPU using GPU-style pair lists */
- gmx_nbnxn_gpu_t *gpu_nbv; /**< pointer to GPU nb verlet data */
- int min_ci_balanced; /**< pair list balancing parameter
- used for the 8x8x8 GPU kernels */
-} nonbonded_verlet_t;
+struct nonbonded_verlet_t
+{
+ std::unique_ptr<NbnxnListParameters> listParams; /**< Parameters for the search and list pruning setup */
+ std::unique_ptr<nbnxn_search> nbs; /**< n vs n atom pair searching data */
+ int ngrp; /**< number of interaction groups */
+ //! Local and non-local interaction group
+ gmx::EnumerationArray<Nbnxm::InteractionLocality, nonbonded_verlet_group_t> grp;
+ //! Atom data
+ nbnxn_atomdata_t *nbat;
+
+ gmx_bool bUseGPU; /**< TRUE when non-bonded interactions are computed on a physical GPU */
+ EmulateGpuNonbonded emulateGpu; /**< true when non-bonded interactions are computed on the CPU using GPU-style pair lists */
+ gmx_nbnxn_gpu_t *gpu_nbv; /**< pointer to GPU nb verlet data */
+ int min_ci_balanced; /**< pair list balancing parameter
+ used for the 8x8x8 GPU kernels */
+};
+
+namespace Nbnxm
+{
/*! \brief Initializes the nbnxn module */
void init_nb_verlet(const gmx::MDLogger &mdlog,
const gmx_mtop_t *mtop,
matrix box);
+} // namespace Nbnxm
+
/*! \brief Put the atoms on the pair search grid.
*
* Only atoms atomStart to atomEnd in x are put on the grid.
* pairs beyond the pairlist inner radius and writes the result to a list that is
* to be consumed by the non-bonded kernel.
*/
-void NbnxnDispatchPruneKernel(nonbonded_verlet_t *nbv,
- int ilocality,
- const rvec *shift_vec);
+void NbnxnDispatchPruneKernel(nonbonded_verlet_t *nbv,
+ Nbnxm::InteractionLocality iLocality,
+ const rvec *shift_vec);
/*! \brief Executes the non-bonded kernel of the GPU or launches it on the GPU */
-void NbnxnDispatchKernel(nonbonded_verlet_t *nbv,
- int ilocality,
- const interaction_const_t &ic,
- int forceFlags,
- int clearF,
- t_forcerec *fr,
- gmx_enerdata_t *enerd,
- t_nrnb *nrnb);
+void NbnxnDispatchKernel(nonbonded_verlet_t *nbv,
+ Nbnxm::InteractionLocality iLocality,
+ const interaction_const_t &ic,
+ int forceFlags,
+ int clearF,
+ t_forcerec *fr,
+ gmx_enerdata_t *enerd,
+ t_nrnb *nrnb);
#endif // GMX_NBNXN_NBNXN_H
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