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38 * This file declares functions for setting up a benchmark system
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_nbnxm
44 #ifndef GMX_NBNXN_BENCH_SYSTEM_H
45 #define GMX_NBNXN_BENCH_SYSTEM_H
50 #include "gromacs/math/vectypes.h"
51 #include "gromacs/mdtypes/forcerec.h"
52 #include "gromacs/utility/listoflists.h"
53 #include "gromacs/utility/smalloc.h"
58 //! Description of the system used for benchmarking.
59 struct BenchmarkSystem
61 /*! \brief Constructor
63 * Generates a benchmark system of size \p multiplicationFactor
64 * times the base size by stacking cubic boxes of 1000 water molecules
65 * with 3000 atoms total.
67 * \param[in] multiplicationFactor Should be a power of 2, is checked
68 * \param[in] outputFile The name of the csv file to write benchmark results
70 BenchmarkSystem(int multiplicationFactor, const std::string& outputFile);
72 //! Number of different atom types in test system.
74 //! Storage for parameters for short range interactions.
75 std::vector<real> nonbondedParameters;
76 //! Storage for atom type parameters.
77 std::vector<int> atomTypes;
78 //! Storage for atom partial charges.
79 std::vector<real> charges;
80 //! Atom info where all atoms are marked to have Van der Waals interactions
81 std::vector<int> atomInfoAllVdw;
82 //! Atom info where only oxygen atoms are marked to have Van der Waals interactions
83 std::vector<int> atomInfoOxygenVdw;
84 //! Information about exclusions.
85 ListOfLists<int> excls;
86 //! Storage for atom positions.
87 std::vector<gmx::RVec> coordinates;
88 //! System simulation box.
90 //! Forcerec with only the entries used in the benchmark set