src/gromacs/listed_forces/listed_forces.h

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  36 /*! \defgroup module_listed_forces Interactions between lists of particles
  37  * \ingroup group_mdrun
  38  *
  39  * \brief Handles computing energies and forces for listed
  40  * interactions.
  41  *
  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
  47      quantities
  48  * - managing thread-wise decomposition, thread-local buffer output,
  49      and reduction of output data across threads.
  50  *
  51  * \author Mark Abraham <mark.j.abraham@gmail.com>
  52  *
  53  */
  54 /*! \libinternal \file
  55  *
  56  * \brief This file contains declarations of high-level functions used
  57  * by mdrun to compute energies and forces for listed interactions.
  58  *
  59  * Clients of libgromacs that want to evaluate listed interactions
  60  * should call functions declared here.
  61  *
  62  * \author Mark Abraham <mark.j.abraham@gmail.com>
  63  *
  64  * \inlibraryapi
  65  * \ingroup module_listed_forces
  66  */
  67 #ifndef GMX_LISTED_FORCES_LISTED_FORCES_H
  68 #define GMX_LISTED_FORCES_LISTED_FORCES_H
  69
  70 #include "gromacs/math/vectypes.h"
  71 #include "gromacs/topology/ifunc.h"
  72 #include "gromacs/utility/basedefinitions.h"
  73
  74 struct gmx_enerdata_t;
  75 struct gmx_grppairener_t;
  76 struct gmx_multisim_t;
  77 class history_t;
  78 struct t_commrec;
  79 struct t_fcdata;
  80 struct t_forcerec;
  81 struct t_idef;
  82 struct t_graph;
  83 struct t_lambda;
  84 struct t_mdatoms;
  85 struct t_nrnb;
  86 class t_state;
  87
  88 namespace gmx
  89 {
  90 class ForceOutputs;
  91 class StepWorkload;
  92 template<typename>
  93 class ArrayRef;
  94 } // namespace gmx
  95
  96 //! Type of CPU function to compute a bonded interaction.
  97 using BondedFunction = real (*)(int              nbonds,
  98                                 const t_iatom    iatoms[],
  99                                 const t_iparams  iparams[],
 100                                 const rvec       x[],
 101                                 rvec4            f[],
 102                                 rvec             fshift[],
 103                                 const t_pbc*     pbc,
 104                                 const t_graph*   g,
 105                                 real             lambda,
 106                                 real*            dvdlambda,
 107                                 const t_mdatoms* md,
 108                                 t_fcdata*        fcd,
 109                                 int*             ddgatindex);
 110
 111 //! Getter for finding a callable CPU function to compute an \c ftype interaction.
 112 BondedFunction bondedFunction(int ftype);
 113
 114 /*! \brief Calculates all listed force interactions.
 115  *
 116  * Note that pbc_full is used only for position restraints, and is
 117  * not initialized if there are none. */
 118 void calc_listed(const t_commrec*         cr,
 119                  const gmx_multisim_t*    ms,
 120                  struct gmx_wallcycle*    wcycle,
 121                  const t_idef*            idef,
 122                  const rvec               x[],
 123                  history_t*               hist,
 124                  gmx::ForceOutputs*       forceOutputs,
 125                  const t_forcerec*        fr,
 126                  const struct t_pbc*      pbc,
 127                  const struct t_pbc*      pbc_full,
 128                  const struct t_graph*    g,
 129                  gmx_enerdata_t*          enerd,
 130                  t_nrnb*                  nrnb,
 131                  const real*              lambda,
 132                  const t_mdatoms*         md,
 133                  struct t_fcdata*         fcd,
 134                  int*                     ddgatindex,
 135                  const gmx::StepWorkload& stepWork);
 136
 137 /*! \brief As calc_listed(), but only determines the potential energy
 138  * for the perturbed interactions.
 139  *
 140  * The shift forces in fr are not affected. */
 141 void calc_listed_lambda(const t_idef*         idef,
 142                         const rvec            x[],
 143                         const t_forcerec*     fr,
 144                         const struct t_pbc*   pbc,
 145                         const struct t_graph* g,
 146                         gmx_grppairener_t*    grpp,
 147                         real*                 epot,
 148                         gmx::ArrayRef<real>   dvdl,
 149                         t_nrnb*               nrnb,
 150                         const real*           lambda,
 151                         const t_mdatoms*      md,
 152                         struct t_fcdata*      fcd,
 153                         int*                  global_atom_index);
 154
 155 /*! \brief Do all aspects of energy and force calculations for mdrun
 156  * on the set of listed interactions */
 157 void do_force_listed(struct gmx_wallcycle*    wcycle,
 158                      const matrix             box,
 159                      const t_lambda*          fepvals,
 160                      const t_commrec*         cr,
 161                      const gmx_multisim_t*    ms,
 162                      const t_idef*            idef,
 163                      const rvec               x[],
 164                      history_t*               hist,
 165                      gmx::ForceOutputs*       forceOutputs,
 166                      const t_forcerec*        fr,
 167                      const struct t_pbc*      pbc,
 168                      const struct t_graph*    graph,
 169                      gmx_enerdata_t*          enerd,
 170                      t_nrnb*                  nrnb,
 171                      const real*              lambda,
 172                      const t_mdatoms*         md,
 173                      struct t_fcdata*         fcd,
 174                      int*                     global_atom_index,
 175                      const gmx::StepWorkload& stepWork);
 176
 177 /*! \brief Returns true if there are position, distance or orientation restraints. */
 178 bool haveRestraints(const t_idef& idef, const t_fcdata& fcd);
 179
 180 /*! \brief Returns true if there are CPU (i.e. not GPU-offloaded) bonded interactions to compute. */
 181 bool haveCpuBondeds(const t_forcerec& fr);
 182
 183 /*! \brief Returns true if there are listed interactions to compute.
 184  *
 185  * NOTE: the current implementation returns true if there are position restraints
 186  * or any bonded interactions computed on the CPU.
 187  */
 188 bool haveCpuListedForces(const t_forcerec& fr, const t_idef& idef, const t_fcdata& fcd);
 189
 190 #endif