src/gromacs/topology/block.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "block.h"
  40
  41 #include <cstdio>
  42
  43 #include <algorithm>
  44
  45 #include "gromacs/utility/smalloc.h"
  46 #include "gromacs/utility/txtdump.h"
  47
  48 void init_block(t_block *block)
  49 {
  50     block->nr           = 0;
  51     block->nalloc_index = 1;
  52     snew(block->index, block->nalloc_index);
  53     block->index[0]     = 0;
  54 }
  55
  56 void init_blocka(t_blocka *block)
  57 {
  58     block->nr           = 0;
  59     block->nra          = 0;
  60     block->nalloc_index = 1;
  61     snew(block->index, block->nalloc_index);
  62     block->index[0]     = 0;
  63     block->nalloc_a     = 0;
  64     block->a            = nullptr;
  65 }
  66
  67 t_blocka *new_blocka(void)
  68 {
  69     t_blocka *block;
  70
  71     snew(block, 1);
  72     snew(block->index, 1);
  73
  74     return block;
  75 }
  76
  77 void done_block(t_block *block)
  78 {
  79     block->nr    = 0;
  80     sfree(block->index);
  81     block->nalloc_index = 0;
  82 }
  83
  84 void done_blocka(t_blocka *block)
  85 {
  86     block->nr    = 0;
  87     block->nra   = 0;
  88     sfree(block->index);
  89     sfree(block->a);
  90     block->index        = nullptr;
  91     block->a            = nullptr;
  92     block->nalloc_index = 0;
  93     block->nalloc_a     = 0;
  94 }
  95
  96 void stupid_fill_block(t_block *grp, int natom, gmx_bool bOneIndexGroup)
  97 {
  98     if (bOneIndexGroup)
  99     {
 100         grp->nalloc_index = 2;
 101         snew(grp->index, grp->nalloc_index);
 102         grp->index[0] = 0;
 103         grp->index[1] = natom;
 104         grp->nr       = 1;
 105     }
 106     else
 107     {
 108         grp->nalloc_index = natom+1;
 109         snew(grp->index, grp->nalloc_index);
 110         snew(grp->index, natom+1);
 111         for (int i = 0; i <= natom; ++i)
 112         {
 113             grp->index[i] = i;
 114         }
 115         grp->nr = natom;
 116     }
 117 }
 118
 119 void stupid_fill_blocka(t_blocka *grp, int natom)
 120 {
 121     grp->nalloc_a = natom;
 122     snew(grp->a, grp->nalloc_a);
 123     for (int i = 0; i < natom; ++i)
 124     {
 125         grp->a[i] = i;
 126     }
 127     grp->nra = natom;
 128
 129     grp->nalloc_index = natom + 1;
 130     snew(grp->index, grp->nalloc_index);
 131     for (int i = 0; i <= natom; ++i)
 132     {
 133         grp->index[i] = i;
 134     }
 135     grp->nr = natom;
 136 }
 137
 138 void copy_blocka(const t_blocka *src, t_blocka *dest)
 139 {
 140     dest->nr           = src->nr;
 141     /* Workaround for inconsistent handling of nalloc_index in
 142      * other parts of the code. Often nalloc_index and nalloc_a
 143      * are not set.
 144      */
 145     dest->nalloc_index = std::max(src->nalloc_index, dest->nr + 1);
 146     snew(dest->index, dest->nalloc_index);
 147     for (int i = 0; i < dest->nr+1; ++i)
 148     {
 149         dest->index[i] = src->index[i];
 150     }
 151     dest->nra      = src->nra;
 152     /* See above. */
 153     dest->nalloc_a = std::max(src->nalloc_a, dest->nra);
 154     snew(dest->a, dest->nalloc_a);
 155     for (int i = 0; i < dest->nra; ++i)
 156     {
 157         dest->a[i] = src->a[i];
 158     }
 159 }
 160
 161 static int pr_block_title(FILE *fp, int indent, const char *title, const t_block *block)
 162 {
 163     if (available(fp, block, indent, title))
 164     {
 165         indent = pr_title(fp, indent, title);
 166         pr_indent(fp, indent);
 167         fprintf(fp, "nr=%d\n", block->nr);
 168     }
 169     return indent;
 170 }
 171
 172 static int pr_blocka_title(FILE *fp, int indent, const char *title, const t_blocka *block)
 173 {
 174     if (available(fp, block, indent, title))
 175     {
 176         indent = pr_title(fp, indent, title);
 177         pr_indent(fp, indent);
 178         fprintf(fp, "nr=%d\n", block->nr);
 179         pr_indent(fp, indent);
 180         fprintf(fp, "nra=%d\n", block->nra);
 181     }
 182     return indent;
 183 }
 184
 185 static void low_pr_blocka(FILE *fp, int indent, const char *title, const t_blocka *block, gmx_bool bShowNumbers)
 186 {
 187     int i;
 188
 189     if (available(fp, block, indent, title))
 190     {
 191         indent = pr_blocka_title(fp, indent, title, block);
 192         for (i = 0; i <= block->nr; i++)
 193         {
 194             pr_indent(fp, indent+INDENT);
 195             fprintf(fp, "%s->index[%d]=%d\n",
 196                     title, bShowNumbers ? i : -1, block->index[i]);
 197         }
 198         for (i = 0; i < block->nra; i++)
 199         {
 200             pr_indent(fp, indent+INDENT);
 201             fprintf(fp, "%s->a[%d]=%d\n",
 202                     title, bShowNumbers ? i : -1, block->a[i]);
 203         }
 204     }
 205 }
 206
 207 void pr_block(FILE *fp, int indent, const char *title, const t_block *block, gmx_bool bShowNumbers)
 208 {
 209     int i, start;
 210
 211     if (available(fp, block, indent, title))
 212     {
 213         indent = pr_block_title(fp, indent, title, block);
 214         start  = 0;
 215         if (block->index[start] != 0)
 216         {
 217             fprintf(fp, "block->index[%d] should be 0\n", start);
 218         }
 219         else
 220         {
 221             for (i = 0; i < block->nr; i++)
 222             {
 223                 int end  = block->index[i+1];
 224                 pr_indent(fp, indent);
 225                 if (end <= start)
 226                 {
 227                     fprintf(fp, "%s[%d]={}\n", title, i);
 228                 }
 229                 else
 230                 {
 231                     fprintf(fp, "%s[%d]={%d..%d}\n",
 232                             title, bShowNumbers ? i : -1,
 233                             bShowNumbers ? start : -1, bShowNumbers ? end-1 : -1);
 234                 }
 235                 start = end;
 236             }
 237         }
 238     }
 239 }
 240
 241 void pr_blocka(FILE *fp, int indent, const char *title, const t_blocka *block, gmx_bool bShowNumbers)
 242 {
 243     int i, j, ok, size, start, end;
 244
 245     if (available(fp, block, indent, title))
 246     {
 247         indent = pr_blocka_title(fp, indent, title, block);
 248         start  = 0;
 249         end    = start;
 250         if ((ok = (block->index[start] == 0)) == 0)
 251         {
 252             fprintf(fp, "block->index[%d] should be 0\n", start);
 253         }
 254         else
 255         {
 256             for (i = 0; i < block->nr; i++)
 257             {
 258                 end  = block->index[i+1];
 259                 size = pr_indent(fp, indent);
 260                 if (end <= start)
 261                 {
 262                     size += fprintf(fp, "%s[%d]={", title, i);
 263                 }
 264                 else
 265                 {
 266                     size += fprintf(fp, "%s[%d][%d..%d]={",
 267                                     title, bShowNumbers ? i : -1,
 268                                     bShowNumbers ? start : -1, bShowNumbers ? end-1 : -1);
 269                 }
 270                 for (j = start; j < end; j++)
 271                 {
 272                     if (j > start)
 273                     {
 274                         size += fprintf(fp, ", ");
 275                     }
 276                     if ((size) > (USE_WIDTH))
 277                     {
 278                         fprintf(fp, "\n");
 279                         size = pr_indent(fp, indent+INDENT);
 280                     }
 281                     size += fprintf(fp, "%d", block->a[j]);
 282                 }
 283                 fprintf(fp, "}\n");
 284                 start = end;
 285             }
 286         }
 287         if ((end != block->nra) || (!ok))
 288         {
 289             pr_indent(fp, indent);
 290             fprintf(fp, "tables inconsistent, dumping complete tables:\n");
 291             low_pr_blocka(fp, indent, title, block, bShowNumbers);
 292         }
 293     }
 294 }