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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_GMXCALCULATORCPU_H
48 #define NBLIB_GMXCALCULATORCPU_H
53 #include "nblib/box.h"
54 #include "nblib/vector.h"
64 struct NBKernelOptions;
68 class GmxNBForceCalculatorCpu final
71 GmxNBForceCalculatorCpu(gmx::ArrayRef<int> particleTypeIdOfAllParticles,
72 gmx::ArrayRef<real> nonBondedParams,
73 gmx::ArrayRef<real> charges,
74 gmx::ArrayRef<int64_t> particleInteractionFlags,
75 gmx::ArrayRef<int> exclusionRanges,
76 gmx::ArrayRef<int> exclusionElements,
77 const NBKernelOptions& options);
79 ~GmxNBForceCalculatorCpu();
81 //! calculates a new pair list based on new coordinates (for every NS step)
82 void updatePairlist(gmx::ArrayRef<gmx::RVec> coordinates, const Box& box);
84 //! Compute forces and return
85 void compute(gmx::ArrayRef<const gmx::RVec> coordinateInput,
87 gmx::ArrayRef<gmx::RVec> forceOutput);
89 //! Compute forces and virial tensor
90 void compute(gmx::ArrayRef<const gmx::RVec> coordinateInput,
92 gmx::ArrayRef<gmx::RVec> forceOutput,
93 gmx::ArrayRef<real> virialOutput);
95 //! Compute forces, virial tensor and potential energies
96 void compute(gmx::ArrayRef<const gmx::RVec> coordinateInput,
98 gmx::ArrayRef<gmx::RVec> forceOutput,
99 gmx::ArrayRef<real> virialOutput,
100 gmx::ArrayRef<real> energyOutput);
103 //! Private implementation
105 std::unique_ptr<CpuImpl> impl_;
108 std::unique_ptr<GmxNBForceCalculatorCpu> setupGmxForceCalculatorCpu(const Topology& topology,
109 const NBKernelOptions& options);
111 //! Sets up and returns a GmxForceCalculatorCpu based on a TPR file as input
112 std::unique_ptr<GmxNBForceCalculatorCpu> setupGmxForceCalculatorCpu(TprReader& tprReader,
113 const NBKernelOptions& options);
117 #endif // NBLIB_GMXCALCULATORCPU_H