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36 /*! \defgroup module_listed_forces Interactions between lists of particles
37 * \ingroup group_mdrun
39 * \brief Handles computing energies and forces for listed
42 * Located here is the code for
43 * - computing energies and forces for interactions between a small
44 number of particles, e.g bonds, position restraints and listed
45 non-bonded interactions (e.g. 1-4).
46 * - high-level functions used by mdrun for computing a set of such
48 * - managing thread-wise decomposition, thread-local buffer output,
49 and reduction of output data across threads.
51 * \author Mark Abraham <mark.j.abraham@gmail.com>
52 * \author Berk Hess <hess@kth.se>
55 /*! \libinternal \file
57 * \brief This file contains declarations of high-level functions used
58 * by mdrun to compute energies and forces for listed interactions.
60 * Clients of libgromacs that want to evaluate listed interactions
61 * should call functions declared here.
63 * \author Mark Abraham <mark.j.abraham@gmail.com>
64 * \author Berk Hess <hess@kth.se>
67 * \ingroup module_listed_forces
69 #ifndef GMX_LISTED_FORCES_LISTED_FORCES_H
70 #define GMX_LISTED_FORCES_LISTED_FORCES_H
74 #include "gromacs/math/vectypes.h"
75 #include "gromacs/topology/ifunc.h"
76 #include "gromacs/utility/arrayref.h"
77 #include "gromacs/utility/basedefinitions.h"
78 #include "gromacs/utility/classhelpers.h"
80 struct bonded_threading_t;
81 struct gmx_enerdata_t;
82 struct gmx_ffparams_t;
83 struct gmx_grppairener_t;
84 struct gmx_localtop_t;
85 struct gmx_multisim_t;
87 class InteractionDefinitions;
104 //! Type of CPU function to compute a bonded interaction.
105 using BondedFunction = real (*)(int nbonds,
106 const t_iatom iatoms[],
107 const t_iparams iparams[],
118 //! Getter for finding a callable CPU function to compute an \c ftype interaction.
119 BondedFunction bondedFunction(int ftype);
122 * \brief Class for calculating listed interactions, uses OpenMP parallelization
127 /*! \brief Constructor
129 * \param[in] numEnergyGroups The number of energy groups, used for storage of pair energies
130 * \param[in] numThreads The number of threads used for computed listed interactions
131 * \param[in] fplog Log file for printing env.var. override, can be nullptr
133 ListedForces(int numEnergyGroups, int numThreads, FILE* fplog);
135 //! Destructor which is actually default but in the source file to hide implementation classes
138 /*! \brief Copy the listed interactions from \p idef and set up the thread parallelization
140 * \param[in] idef The idef with all listed interactions to be computed on this rank
141 * \param[in] numAtomsForce Force are, potentially, computed for atoms 0 to \p numAtomsForce
142 * \param[in] useGpu Whether a GPU is used to compute (part of) the listed interactions
144 void setup(const InteractionDefinitions& idef, int numAtomsForce, bool useGpu);
146 /*! \brief Do all aspects of energy and force calculations for mdrun
147 * on the set of listed interactions
149 * xWholeMolecules only needs to contain whole molecules when orientation
150 * restraints need to be computed and can be empty otherwise.
152 void calculate(struct gmx_wallcycle* wcycle,
154 const t_lambda* fepvals,
156 const gmx_multisim_t* ms,
158 gmx::ArrayRef<const gmx::RVec> xWholeMolecules,
160 gmx::ForceOutputs* forceOutputs,
161 const t_forcerec* fr,
162 const struct t_pbc* pbc,
163 gmx_enerdata_t* enerd,
167 int* global_atom_index,
168 const gmx::StepWorkload& stepWork);
170 //! Returns whether bonded interactions are assigned to the CPU
171 bool haveCpuBondeds() const;
173 /*! \brief Returns whether listed forces are computed on the CPU
175 * NOTE: the current implementation returns true if there are position restraints
176 * or any bonded interactions computed on the CPU.
178 bool haveCpuListedForces() const;
180 //! Returns true if there are position, distance or orientation restraints
181 bool haveRestraints() const;
183 //! Returns a reference to the force calculation data
184 const t_fcdata& fcdata() const { return *fcdata_; }
186 //! Returns a reference to the force calculation data
187 t_fcdata& fcdata() { return *fcdata_; }
190 //! The interaction definitions
191 InteractionDefinitions const* idef_ = nullptr;
192 //! Thread parallelization setup, unique_ptr to avoid declaring bonded_threading_t
193 std::unique_ptr<bonded_threading_t> threading_;
194 //! Data for bonded tables and NMR restraining, needs to be refactored
195 std::unique_ptr<t_fcdata> fcdata_;
196 //! Force buffer for free-energy forces
197 std::vector<real> forceBufferLambda_;
198 //! Shift force buffer for free-energy forces
199 std::vector<gmx::RVec> shiftForceBufferLambda_;
201 GMX_DISALLOW_COPY_MOVE_AND_ASSIGN(ListedForces);