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35 /*! \libinternal \file
37 * Implements a force calculator based on GROMACS data structures.
39 * Intended for internal use inside the ForceCalculator.
41 * \author Victor Holanda <victor.holanda@cscs.ch>
42 * \author Joe Jordan <ejjordan@kth.se>
43 * \author Prashanth Kanduri <kanduri@cscs.ch>
44 * \author Sebastian Keller <keller@cscs.ch>
47 #ifndef NBLIB_GMXCALCULATOR_H
48 #define NBLIB_GMXCALCULATOR_H
52 #include "nblib/vector.h"
54 struct nonbonded_verlet_t;
57 struct interaction_const_t;
58 struct gmx_enerdata_t;
71 class SimulationState;
72 struct NBKernelOptions;
74 /*! \brief GROMACS non-bonded force calculation backend
76 * This class encapsulates the various GROMACS data structures and their interplay
77 * from the NBLIB user. The class is a private member of the ForceCalculator and
78 * is not intended for the public interface.
80 * Handles the task of storing the simulation problem description using the internal
81 * representation used within GROMACS. It currently supports short range non-bonded
82 * interactions (PP) on a single node CPU.
86 class GmxForceCalculator final
91 ~GmxForceCalculator();
93 //! Compute forces and return
94 void compute(gmx::ArrayRef<const gmx::RVec> coordinateInput, gmx::ArrayRef<gmx::RVec> forceOutput);
96 //! Puts particles on a grid based on bounds specified by the box (for every NS step)
97 void setParticlesOnGrid(gmx::ArrayRef<const int> particleInfoAllVdw,
98 gmx::ArrayRef<const gmx::RVec> coordinates,
102 //! Friend to allow setting up private members in this class
103 friend class NbvSetupUtil;
105 //! Non-Bonded Verlet object for force calculation
106 std::unique_ptr<nonbonded_verlet_t> nbv_;
108 //! Only nbfp and shift_vec are used
109 std::unique_ptr<t_forcerec> forcerec_;
111 //! Parameters for various interactions in the system
112 std::unique_ptr<interaction_const_t> interactionConst_;
114 //! Tasks to perform in an MD Step
115 std::unique_ptr<gmx::StepWorkload> stepWork_;
117 //! Energies of different interaction types; currently only needed as an argument for dispatchNonbondedKernel
118 std::unique_ptr<gmx_enerdata_t> enerd_;
120 //! Non-bonded flop counter; currently only needed as an argument for dispatchNonbondedKernel
121 std::unique_ptr<t_nrnb> nrnb_;
123 //! Legacy matrix for box
124 matrix box_{ { 0 } };
129 #endif // NBLIB_GMXCALCULATOR_H