src/gromacs/domdec/utility.h

   1 /*
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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/vectypes.h"
  46 #include "gromacs/mdtypes/forcerec.h"
  47
  48 #include "domdec_internal.h"
  49
  50 namespace gmx
  51 {
  52 template<typename>
  53 class ArrayRef;
  54 }
  55
  56 /*! \brief Returns true if the DLB state indicates that the balancer is on. */
  57 static inline bool isDlbOn(const gmx_domdec_comm_t* comm)
  58 {
  59     return (comm->dlbState == DlbState::onCanTurnOff || comm->dlbState == DlbState::onUser);
  60 };
  61
  62 /*! \brief Returns true if the DLB state indicates that the balancer is off/disabled.
  63  */
  64 static inline bool isDlbDisabled(const DlbState& dlbState)
  65 {
  66     return (dlbState == DlbState::offUser || dlbState == DlbState::offForever);
  67 };
  68
  69 /*! \brief Returns true if the DLB state indicates that the balancer is off/disabled.
  70  */
  71 static inline bool isDlbDisabled(const gmx_domdec_comm_t* comm)
  72 {
  73     return isDlbDisabled(comm->dlbState);
  74 };
  75
  76 /*! \brief Returns the character, x/y/z, corresponding to dimension dim */
  77 char dim2char(int dim);
  78
  79 /*! \brief Sets matrix to convert from Cartesian to lattice coordinates */
  80 void make_tric_corr_matrix(int npbcdim, const matrix box, matrix tcm);
  81
  82 /*! \brief Ensure box obeys the screw restrictions, fatal error if not */
  83 void check_screw_box(const matrix box);
  84
  85 /*! \brief Return the charge group information flags for charge group cg */
  86 static inline int ddcginfo(gmx::ArrayRef<const cginfo_mb_t> cginfo_mb, int cg)
  87 {
  88     size_t index = 0;
  89     while (cg >= cginfo_mb[index].cg_end)
  90     {
  91         index++;
  92     }
  93     const cginfo_mb_t& cgimb = cginfo_mb[index];
  94
  95     return cgimb.cginfo[(cg - cgimb.cg_start) % cgimb.cg_mod];
  96 };
  97
  98 /*! \brief Returns the number of MD steps for which load has been recorded */
  99 static inline int dd_load_count(const gmx_domdec_comm_t* comm)
 100 {
 101     return (comm->ddSettings.eFlop ? comm->flop_n : comm->cycl_n[ddCyclF]);
 102 }
 103
 104 /*! \brief Ensure fr and state can hold numAtoms atoms
 105  *
 106  * \param[in]  fr        Force record
 107  * \param[in]  state     Current state
 108  * \param[out] numAtoms  Number of atoms
 109  */
 110 void dd_resize_atominfo_and_state(t_forcerec* fr, t_state* state, int numAtoms);
 111
 112 /*! \brief Returns a domain-to-domain cutoff distance given an atom-to-atom cutoff */
 113 static inline real atomToAtomIntoDomainToDomainCutoff(const DDSystemInfo& systemInfo, real cutoff)
 114 {
 115     if (systemInfo.useUpdateGroups)
 116     {
 117         cutoff += 2 * systemInfo.maxUpdateGroupRadius;
 118     }
 119
 120     return cutoff;
 121 }
 122
 123 /*! \brief Returns an atom-to-domain cutoff distance given a domain-to-domain cutoff */
 124 static inline real domainToDomainIntoAtomToDomainCutoff(const DDSystemInfo& systemInfo, real cutoff)
 125 {
 126     if (systemInfo.useUpdateGroups)
 127     {
 128         cutoff -= systemInfo.maxUpdateGroupRadius;
 129     }
 130
 131     return cutoff;
 132 }
 133
 134 #endif