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38 * Declares the free-energy kernel dispatch class
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_nbnxm
43 #ifndef GMX_NBNXM_FREEENERGYDISPATCH_H
44 #define GMX_NBNXM_FREEENERGYDISPATCH_H
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/mdtypes/enerdata.h"
50 #include "gromacs/mdtypes/threaded_force_buffer.h"
51 #include "gromacs/utility/arrayref.h"
53 struct gmx_enerdata_t;
55 struct interaction_const_t;
63 class ArrayRefWithPadding;
64 class ForceWithShiftForces;
69 * \brief Temporary data and methods for handling dispatching of the nbnxm free-energy kernels
71 class FreeEnergyDispatch
75 FreeEnergyDispatch(int numEnergyGroups);
77 //! Sets up the threaded force buffer and the reduction, should be called after constructing the pair lists
78 void setupFepThreadedForceBuffer(int numAtomsForce, const PairlistSets& pairlistSets);
80 //! Dispatches the non-bonded free-energy kernels, thread parallel and reduces the output
81 void dispatchFreeEnergyKernels(const PairlistSets& pairlistSets,
82 const gmx::ArrayRefWithPadding<const gmx::RVec>& coords,
83 gmx::ForceWithShiftForces* forceWithShiftForces,
87 const interaction_const_t& ic,
88 gmx::ArrayRef<const gmx::RVec> shiftvec,
89 gmx::ArrayRef<const real> nbfp,
90 gmx::ArrayRef<const real> nbfp_grid,
91 gmx::ArrayRef<const real> chargeA,
92 gmx::ArrayRef<const real> chargeB,
93 gmx::ArrayRef<const int> typeA,
94 gmx::ArrayRef<const int> typeB,
96 gmx::ArrayRef<const real> lambda,
97 gmx_enerdata_t* enerd,
98 const gmx::StepWorkload& stepWork,
100 gmx_wallcycle* wcycle);
103 //! Temporary array for storing foreign lambda group pair energies
104 gmx_grppairener_t foreignGroupPairEnergies_;
106 //! Threaded force buffer for nonbonded FEP
107 gmx::ThreadedForceBuffer<gmx::RVec> threadedForceBuffer_;
108 //! Threaded buffer for nonbonded FEP foreign energies and dVdl, no forces, so numAtoms = 0
109 gmx::ThreadedForceBuffer<gmx::RVec> threadedForeignEnergyBuffer_;
112 #endif // GMX_NBNXN_FREEENERGYDISPATCH_H