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47 #include "gromacs/pbcutil/mshift.h"
48 #include "gromacs/topology/block.h"
49 #include "gromacs/topology/idef.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/gmxassert.h"
52 #include "gromacs/utility/smalloc.h"
59 static bool sid_comp(const t_sid& sa, const t_sid& sb)
63 return sa.atom < sb.atom;
67 return sa.sid < sb.sid;
71 static int mk_grey(gmx::ArrayRef<egCol> edgeColor, const t_graph* g, int* AtomI, int maxsid, t_sid sid[])
78 g0 = g->edgeAtomBegin;
79 /* Loop over all the bonds */
80 for (int aj : g->edges[ai])
83 /* If there is a white one, make it gray and set pbc */
84 if (edgeColor[aj] == egcolWhite)
90 edgeColor[aj] = egcolGrey;
92 /* Check whether this one has been set before... */
93 range_check(aj + g0, 0, maxsid);
94 range_check(ai + g0, 0, maxsid);
95 if (sid[aj + g0].sid != -1)
98 "sid[%d]=%d, sid[%d]=%d, file %s, line %d",
108 sid[aj + g0].sid = sid[ai + g0].sid;
109 sid[aj + g0].atom = aj + g0;
117 static int first_colour(const int fC, const egCol Col, const t_graph* g, gmx::ArrayRef<const egCol> edgeColor)
118 /* Return the first node with colour Col starting at fC.
119 * return -1 if none found.
124 for (i = fC; i < int(g->edges.size()); i++)
126 if (!g->edges[i].empty() && edgeColor[i] == Col)
135 static int mk_sblocks(FILE* fp, t_graph* g, int maxsid, t_sid sid[])
138 int nW, nG, nB; /* Number of Grey, Black, White */
139 int fW, fG; /* First of each category */
142 if (!g->numConnectedAtoms)
149 std::vector<egCol> edgeColor(g->edges.size(), egcolWhite);
151 g0 = g->edgeAtomBegin;
152 nW = g->numConnectedAtoms;
158 /* We even have a loop invariant:
159 * nW+nG+nB == g->nbound
164 fprintf(fp, "Walking down the molecule graph to make constraint-blocks\n");
169 /* Find the first white, this will allways be a larger
170 * number than before, because no nodes are made white
173 if ((fW = first_colour(fW, egcolWhite, g, edgeColor)) == -1)
175 gmx_fatal(FARGS, "No WHITE nodes found while nW=%d\n", nW);
178 /* Make the first white node grey, and set the block number */
179 edgeColor[fW] = egcolGrey;
180 range_check(fW + g0, 0, maxsid);
181 sid[fW + g0].sid = nblock++;
185 /* Initial value for the first grey */
190 fprintf(debug, "Starting G loop (nW=%d, nG=%d, nB=%d, total %d)\n", nW, nG, nB, nW + nG + nB);
195 if ((fG = first_colour(fG, egcolGrey, g, edgeColor)) == -1)
197 gmx_fatal(FARGS, "No GREY nodes found while nG=%d\n", nG);
200 /* Make the first grey node black */
201 edgeColor[fG] = egcolBlack;
205 /* Make all the neighbours of this black node grey
206 * and set their block number
208 ng = mk_grey(edgeColor, g, &fG, maxsid, sid);
209 /* ng is the number of white nodes made grey */
217 fprintf(debug, "Found %d shake blocks\n", nblock);
226 int first, last, sid;
229 static int ms_comp(const void* a, const void* b)
231 const t_merge_sid* ma = reinterpret_cast<const t_merge_sid*>(a);
232 const t_merge_sid* mb = reinterpret_cast<const t_merge_sid*>(b);
235 d = ma->first - mb->first;
238 return ma->last - mb->last;
246 static int merge_sid(int at_start, int at_end, int nsid, t_sid sid[], t_blocka* sblock)
248 int i, j, k, n, isid, ndel;
251 /* We try to remdy the following problem:
252 * Atom: 1 2 3 4 5 6 7 8 9 10
253 * Sid: 0 -1 1 0 -1 1 1 1 1 1
256 /* Determine first and last atom in each shake ID */
259 for (k = 0; (k < nsid); k++)
261 ms[k].first = at_end + 1;
265 for (i = at_start; (i < at_end); i++)
268 range_check(isid, -1, nsid);
271 ms[isid].first = std::min(ms[isid].first, sid[i].atom);
272 ms[isid].last = std::max(ms[isid].last, sid[i].atom);
275 qsort(ms, nsid, sizeof(ms[0]), ms_comp);
277 /* Now merge the overlapping ones */
279 for (k = 0; (k < nsid);)
281 for (j = k + 1; (j < nsid);)
283 if (ms[j].first <= ms[k].last)
285 ms[k].last = std::max(ms[k].last, ms[j].last);
286 ms[k].first = std::min(ms[k].first, ms[j].first);
302 for (k = 0; (k < nsid); k++)
304 while ((k < nsid - 1) && (ms[k].sid == -1))
306 for (j = k + 1; (j < nsid); j++)
308 std::memcpy(&(ms[j - 1]), &(ms[j]), sizeof(ms[0]));
314 for (k = at_start; (k < at_end); k++)
320 sblock->nalloc_index = sblock->nr + 1;
321 snew(sblock->index, sblock->nalloc_index);
322 sblock->nra = at_end - at_start;
323 sblock->nalloc_a = sblock->nra;
324 snew(sblock->a, sblock->nalloc_a);
325 sblock->index[0] = 0;
326 for (k = n = 0; (k < nsid); k++)
328 sblock->index[k + 1] = sblock->index[k] + ms[k].last - ms[k].first + 1;
329 for (j = ms[k].first; (j <= ms[k].last); j++)
331 range_check(n, 0, sblock->nra);
333 range_check(j, 0, at_end);
334 if (sid[j].sid == -1)
340 fprintf(stderr, "Double sids (%d, %d) for atom %d\n", sid[j].sid, k, j);
346 GMX_RELEASE_ASSERT(sblock->index[k] == sblock->nra, "Internal inconsistency; sid merge failed");
353 void gen_sblocks(FILE* fp, int at_end, const InteractionDefinitions& idef, t_blocka* sblock, gmx_bool bSettle)
360 g = mk_graph(nullptr, idef, at_end, TRUE, bSettle);
363 p_graph(debug, "Graaf Dracula", g);
366 for (i = 0; i < at_end; i++)
371 nsid = mk_sblocks(fp, g, at_end, sid);
378 /* Now sort the shake blocks... */
379 std::sort(sid, sid + at_end, sid_comp);
383 fprintf(debug, "Sorted shake block\n");
384 for (i = 0; i < at_end; i++)
386 fprintf(debug, "sid[%5d] = atom:%5d sid:%5d\n", i, sid[i].atom, sid[i].sid);
389 /* Now check how many are NOT -1, i.e. how many have to be shaken */
390 for (i0 = 0; i0 < at_end; i0++)
392 if (sid[i0].sid > -1)
398 /* Now we have the sids that have to be shaken. We'll check the min and
399 * max atom numbers and this determines the shake block. DvdS 2007-07-19.
400 * For the purpose of making boundaries all atoms in between need to be
401 * part of the shake block too. There may be cases where blocks overlap
402 * and they will have to be merged.
404 merge_sid(0, at_end, nsid, sid, sblock);
406 /* Due to unknown reason this free generates a problem sometimes */
410 fprintf(debug, "Done gen_sblocks\n");