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35 /*! \inpublicapi \file
37 * Implements nblib simulation box
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
44 #ifndef NBLIB_SYSTEMDESCRIPTION_H
45 #define NBLIB_SYSTEMDESCRIPTION_H
47 #include "gromacs/ewald/ewald_utils.h"
48 #include "gromacs/gmxlib/nrnb.h"
49 #include "gromacs/gpu_utils/device_stream_manager.h"
50 #include "gromacs/mdlib/rf_util.h"
51 #include "gromacs/mdtypes/enerdata.h"
52 #include "gromacs/mdtypes/forcerec.h"
53 #include "gromacs/mdtypes/interaction_const.h"
54 #include "gromacs/mdtypes/simulation_workload.h"
55 #include "gromacs/nbnxm/gpu_data_mgmt.h"
56 #include "gromacs/nbnxm/nbnxm_gpu.h"
57 #include "gromacs/nbnxm/atomdata.h"
58 #include "gromacs/nbnxm/nbnxm.h"
59 #include "gromacs/nbnxm/pairlistset.h"
60 #include "gromacs/nbnxm/pairlistsets.h"
61 #include "gromacs/nbnxm/pairsearch.h"
62 #include "gromacs/timing/wallcycle.h"
63 #include "gromacs/utility/listoflists.h"
64 #include "gromacs/utility/range.h"
69 //! \brief client-side provided system description data
70 struct SystemDescription
72 SystemDescription() = default;
74 SystemDescription(gmx::ArrayRef<int> particleTypeIdOfAllParticles,
75 gmx::ArrayRef<real> nonBondedParams,
76 gmx::ArrayRef<real> charges,
77 gmx::ArrayRef<int64_t> particleInteractionFlags)
79 std::array inputSizes{ particleTypeIdOfAllParticles.size(),
81 particleInteractionFlags.size() };
82 if (static_cast<unsigned long>(std::count(begin(inputSizes), end(inputSizes), inputSizes[0]))
85 throw InputException("input array size inconsistent");
88 int numParticleTypes = int(std::round(std::sqrt(nonBondedParams.size() / 2)));
89 if (2 * numParticleTypes * numParticleTypes != int(nonBondedParams.size()))
91 throw InputException("Wrong size of nonBondedParams");
94 numParticles_ = particleTypeIdOfAllParticles.size();
95 numParticleTypes_ = numParticleTypes;
97 particleTypeIdOfAllParticles_ = std::vector<int>(particleTypeIdOfAllParticles.begin(),
98 particleTypeIdOfAllParticles.end());
100 nonBondedParams_ = std::vector<real>(nonBondedParams.begin(), nonBondedParams.end());
101 charges_ = std::vector<real>(charges.begin(), charges.end());
103 std::vector<int64_t>(particleInteractionFlags.begin(), particleInteractionFlags.end());
106 //! number of particles
107 size_t numParticles_{ 0 };
109 //! number of particle types
110 size_t numParticleTypes_{ 0 };
112 //! particle type id of all particles
113 std::vector<int> particleTypeIdOfAllParticles_;
115 //! Storage for parameters for short range interactions.
116 std::vector<real> nonBondedParams_;
118 //! electrostatic charges
119 std::vector<real> charges_;
121 //! flag for each particle to set LJ and Q interactions
122 std::vector<int64_t> particleInfo_;
124 //! Legacy matrix for box
130 #endif // NBLIB_SYSTEMDESCRIPTION_H