src/gromacs/domdec/utility.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
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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
  43 #include "gmxpre.h"
  44
  45 #include "utility.h"
  46
  47 #include "gromacs/mdtypes/state.h"
  48 #include "gromacs/utility/fatalerror.h"
  49 #include "gromacs/utility/smalloc.h"
  50
  51 #include "domdec_internal.h"
  52
  53 char dim2char(int dim)
  54 {
  55     char c = '?';
  56
  57     switch (dim)
  58     {
  59         case XX: c = 'X'; break;
  60         case YY: c = 'Y'; break;
  61         case ZZ: c = 'Z'; break;
  62         default: gmx_fatal(FARGS, "Unknown dim %d", dim);
  63     }
  64
  65     return c;
  66 }
  67
  68 void make_tric_corr_matrix(int npbcdim, const matrix box, matrix tcm)
  69 {
  70     if (YY < npbcdim)
  71     {
  72         tcm[YY][XX] = -box[YY][XX]/box[YY][YY];
  73     }
  74     else
  75     {
  76         tcm[YY][XX] = 0;
  77     }
  78     if (ZZ < npbcdim)
  79     {
  80         tcm[ZZ][XX] = -(box[ZZ][YY]*tcm[YY][XX] + box[ZZ][XX])/box[ZZ][ZZ];
  81         tcm[ZZ][YY] = -box[ZZ][YY]/box[ZZ][ZZ];
  82     }
  83     else
  84     {
  85         tcm[ZZ][XX] = 0;
  86         tcm[ZZ][YY] = 0;
  87     }
  88 }
  89
  90 void check_screw_box(const matrix box)
  91 {
  92     /* Mathematical limitation */
  93     if (box[YY][XX] != 0 || box[ZZ][XX] != 0)
  94     {
  95         gmx_fatal(FARGS, "With screw pbc the unit cell can not have non-zero off-diagonal x-components");
  96     }
  97
  98     /* Limitation due to the asymmetry of the eighth shell method */
  99     if (box[ZZ][YY] != 0)
 100     {
 101         gmx_fatal(FARGS, "pbc=screw with non-zero box_zy is not supported");
 102     }
 103 }
 104
 105 void dd_resize_state(t_state                 *state,
 106                      PaddedVector<gmx::RVec> *f,
 107                      int                      natoms)
 108 {
 109     if (debug)
 110     {
 111         fprintf(debug, "Resizing state: currently %d, required %d\n", state->natoms, natoms);
 112     }
 113
 114     state_change_natoms(state, natoms);
 115
 116     if (f != nullptr)
 117     {
 118         /* We need to allocate one element extra, since we might use
 119          * (unaligned) 4-wide SIMD loads to access rvec entries.
 120          */
 121         f->resizeWithPadding(natoms);
 122     }
 123 }
 124
 125 void dd_check_alloc_ncg(t_forcerec              *fr,
 126                         t_state                 *state,
 127                         PaddedVector<gmx::RVec> *f,
 128                         int                      numChargeGroups)
 129 {
 130     if (numChargeGroups > fr->cg_nalloc)
 131     {
 132         if (debug)
 133         {
 134             fprintf(debug, "Reallocating forcerec: currently %d, required %d, allocating %d\n", fr->cg_nalloc, numChargeGroups, over_alloc_dd(numChargeGroups));
 135         }
 136         fr->cg_nalloc = over_alloc_dd(numChargeGroups);
 137         srenew(fr->cginfo, fr->cg_nalloc);
 138         if (fr->cutoff_scheme == ecutsGROUP)
 139         {
 140             srenew(fr->cg_cm, fr->cg_nalloc);
 141         }
 142     }
 143     if (fr->cutoff_scheme == ecutsVERLET)
 144     {
 145         /* We don't use charge groups, we use x in state to set up
 146          * the atom communication.
 147          */
 148         dd_resize_state(state, f, numChargeGroups);
 149     }
 150 }