src/gromacs/domdec/utility.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  *
  37  * \brief Declares utility functions used in the domain decomposition module.
  38  *
  39  * \author Berk Hess <hess@kth.se>
  40  * \ingroup module_domdec
  41  */
  42 #ifndef GMX_DOMDEC_DOMDEC_UTILITY_H
  43 #define GMX_DOMDEC_DOMDEC_UTILITY_H
  44
  45 #include "gromacs/math/paddedvector.h"
  46 #include "gromacs/mdtypes/forcerec.h"
  47
  48 #include "domdec_internal.h"
  49
  50 /*! \brief Returns true if the DLB state indicates that the balancer is on. */
  51 static inline bool isDlbOn(const gmx_domdec_comm_t *comm)
  52 {
  53     return (comm->dlbState == DlbState::onCanTurnOff ||
  54             comm->dlbState == DlbState::onUser);
  55 };
  56
  57 /*! \brief Returns true if the DLB state indicates that the balancer is off/disabled.
  58  */
  59 static inline bool isDlbDisabled(const gmx_domdec_comm_t *comm)
  60 {
  61     return (comm->dlbState == DlbState::offUser ||
  62             comm->dlbState == DlbState::offForever);
  63 };
  64
  65 /*! \brief Returns the character, x/y/z, corresponding to dimension dim */
  66 char dim2char(int dim);
  67
  68 /*! \brief Sets matrix to convert from Cartesian to lattice coordinates */
  69 void make_tric_corr_matrix(int npbcdim, const matrix box, matrix tcm);
  70
  71 /*! \brief Ensure box obeys the screw restrictions, fatal error if not */
  72 void check_screw_box(const matrix box);
  73
  74 /*! \brief Return the charge group information flags for charge group cg */
  75 static inline int ddcginfo(const cginfo_mb_t *cginfo_mb,
  76                            int                cg)
  77 {
  78     while (cg >= cginfo_mb->cg_end)
  79     {
  80         cginfo_mb++;
  81     }
  82
  83     return cginfo_mb->cginfo[(cg - cginfo_mb->cg_start) % cginfo_mb->cg_mod];
  84 };
  85
  86 /*! \brief Returns the number of MD steps for which load has been recorded */
  87 static inline int dd_load_count(const gmx_domdec_comm_t *comm)
  88 {
  89     return (comm->eFlop ? comm->flop_n : comm->cycl_n[ddCyclF]);
  90 }
  91
  92 /*! \brief Resize the state and f, if !=nullptr, to natoms */
  93 void dd_resize_state(t_state                 *state,
  94                      PaddedVector<gmx::RVec> *f,
  95                      int                      natoms);
  96
  97 /*! \brief Enrsure fr, state and f, if != nullptr, can hold numChargeGroups atoms for the Verlet scheme and charge groups for the group scheme */
  98 void dd_check_alloc_ncg(t_forcerec              *fr,
  99                         t_state                 *state,
 100                         PaddedVector<gmx::RVec> *f,
 101                         int                      numChargeGroups);
 102
 103 /*! \brief Returns a domain-to-domain cutoff distance given an atom-to-atom cutoff */
 104 static inline real
 105 atomToAtomIntoDomainToDomainCutoff(const gmx_domdec_comm_t &comm,
 106                                    real                     cutoff)
 107 {
 108     if (comm.useUpdateGroups)
 109     {
 110         GMX_ASSERT(comm.updateGroupsCog, "updateGroupsCog should be initialized here");
 111
 112         cutoff += 2*comm.updateGroupsCog->maxUpdateGroupRadius();
 113     }
 114
 115     return cutoff;
 116 }
 117
 118 /*! \brief Returns an atom-to-domain cutoff distance given a domain-to-domain cutoff */
 119 static inline real
 120 domainToDomainIntoAtomToDomainCutoff(const gmx_domdec_comm_t &comm,
 121                                      real                     cutoff)
 122 {
 123     if (comm.useUpdateGroups)
 124     {
 125         GMX_ASSERT(comm.updateGroupsCog, "updateGroupsCog should be initialized here");
 126
 127         cutoff -= comm.updateGroupsCog->maxUpdateGroupRadius();
 128     }
 129
 130     return cutoff;
 131 }
 132
 133 #endif