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37 /* This file is completely threadsafe - keep it that way! */
40 #include "hackblock.h"
44 #include "gromacs/legacyheaders/names.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/utility/cstringutil.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/smalloc.h"
50 /* these MUST correspond to the enum in hackblock.h */
51 const char *btsNames[ebtsNR] = { "bonds", "angles", "dihedrals", "impropers", "exclusions", "cmap" };
52 const int btsNiatoms[ebtsNR] = { 2, 3, 4, 4, 2, 5 };
54 static void free_t_bonded(t_rbonded *rb)
58 for (i = 0; i < MAXATOMLIST; i++)
65 static void free_t_bondeds(t_rbondeds *rbs)
69 for (i = 0; i < rbs->nb; i++)
71 free_t_bonded(&rbs->b[i]);
78 void free_t_restp(int nrtp, t_restp **rtp)
82 for (i = 0; i < nrtp; i++)
84 sfree((*rtp)[i].resname);
85 sfree((*rtp)[i].atom);
86 for (j = 0; j < (*rtp)[i].natom; j++)
88 sfree(*(*rtp)[i].atomname[j]);
89 sfree((*rtp)[i].atomname[j]);
91 sfree((*rtp)[i].atomname);
92 sfree((*rtp)[i].cgnr);
93 for (j = 0; j < ebtsNR; j++)
95 free_t_bondeds(&(*rtp)[i].rb[j]);
101 void free_t_hack(int nh, t_hack **h)
105 for (i = 0; i < nh; i++)
107 sfree((*h)[i].oname);
108 sfree((*h)[i].nname);
110 for (j = 0; j < 4; j++)
119 void free_t_hackblock(int nhb, t_hackblock **hb)
123 for (i = 0; i < nhb; i++)
125 sfree((*hb)[i].name);
126 free_t_hack((*hb)[i].nhack, &(*hb)[i].hack);
127 for (j = 0; j < ebtsNR; j++)
129 free_t_bondeds(&(*hb)[i].rb[j]);
135 void clear_t_hackblock(t_hackblock *hb)
143 for (i = 0; i < ebtsNR; i++)
150 void clear_t_hack(t_hack *hack)
161 for (i = 0; i < 4; i++)
165 for (i = 0; i < DIM; i++)
167 hack->newx[i] = NOTSET;
171 #define safe_strdup(str) ((str != NULL) ? gmx_strdup(str) : NULL)
173 static void copy_t_rbonded(t_rbonded *s, t_rbonded *d)
177 for (i = 0; i < MAXATOMLIST; i++)
179 d->a[i] = safe_strdup(s->a[i]);
181 d->s = safe_strdup(s->s);
185 static gmx_bool contains_char(t_rbonded *s, char c)
191 for (i = 0; i < MAXATOMLIST; i++)
193 if (s->a[i] && s->a[i][0] == c)
203 rbonded_find_atoms_in_list(t_rbonded *b, t_rbonded blist[], int nlist, int natoms)
209 for (i = 0; i < nlist && foundPos < 0; i++)
212 for (k = 0; k < natoms && atomsMatch; k++)
214 atomsMatch = atomsMatch && !strcmp(b->a[k], blist[i].a[k]);
216 /* Try reverse if forward match did not work */
220 for (k = 0; k < natoms && atomsMatch; k++)
222 atomsMatch = atomsMatch && !strcmp(b->a[k], blist[i].a[natoms-1-k]);
228 /* If all the atoms AND all the parameters match, it is likely that
229 * the user made a copy-and-paste mistake (since it would be much cheaper
230 * to just bump the force constant 2x if you really want it twice).
231 * Since we only have the unparsed string here we can only detect
232 * EXACT matches (including identical whitespace).
234 if (!strcmp(b->s, blist[i].s))
236 gmx_warning("Duplicate line found in or between hackblock and rtp entries");
243 gmx_bool merge_t_bondeds(t_rbondeds s[], t_rbondeds d[], gmx_bool bMin, gmx_bool bPlus)
246 gmx_bool bBondsRemoved;
247 int nbHackblockStart;
250 bBondsRemoved = FALSE;
251 for (i = 0; i < ebtsNR; i++)
255 /* Record how many bonds we have in the destination when we start.
257 * If an entry is present in the hackblock (destination), we will
258 * not add the one from the main rtp, since the point is for hackblocks
259 * to overwrite it. However, if there is no hackblock entry we do
260 * allow multiple main rtp entries since some forcefield insist on that.
262 * We accomplish this by checking the position we find an entry in,
263 * rather than merely checking whether it exists at all.
264 * If that index is larger than the original (hackblock) destination
265 * size, it was added from the main rtp, and then we will allow more
266 * such entries. In contrast, if the entry found has a lower index
267 * it is a hackblock entry meant to override the main rtp, and then
268 * we don't add the main rtp one.
270 nbHackblockStart = d[i].nb;
273 srenew(d[i].b, d[i].nb + s[i].nb);
274 for (j = 0; j < s[i].nb; j++)
276 /* Check if this bonded string already exists before adding.
277 * We are merging from the main RTP to the hackblocks, so this
278 * will mean the hackblocks overwrite the man RTP, as intended.
280 index = rbonded_find_atoms_in_list(&s[i].b[j], d[i].b, d[i].nb, btsNiatoms[i]);
281 /* - If we did not find this interaction at all, the index will be -1,
282 * and then we should definitely add it to the merged hackblock and rtp.
284 * Alternatively, if it was found, index will be >=0.
285 * - In case this index is lower than the original number of entries,
286 * it is already present as a *hackblock* entry, and those should
287 * always override whatever we have listed in the RTP. Thus, we
288 * should just keep that one and not add anything from the RTP.
289 * - Finally, if it was found, but with an index higher than
290 * the original number of entries, it comes from the RTP rather
291 * than hackblock, and then we must have added it ourselves
292 * in a previous iteration. In that case it is a matter of
293 * several entries for the same sequence of atoms, and we allow
294 * that in the RTP. In this case we should simply copy all of
295 * them, including this one.
297 if (index < 0 || index >= nbHackblockStart)
299 if (!(bMin && contains_char(&s[i].b[j], '-'))
300 && !(bPlus && contains_char(&s[i].b[j], '+')))
302 copy_t_rbonded(&s[i].b[j], &d[i].b[ d[i].nb ]);
305 else if (i == ebtsBONDS)
307 bBondsRemoved = TRUE;
312 /* This is the common case where a hackblock entry simply
313 * overrides the RTP, so we cannot warn here.
319 return bBondsRemoved;
322 void copy_t_restp(t_restp *s, t_restp *d)
327 d->resname = safe_strdup(s->resname);
328 snew(d->atom, s->natom);
329 for (i = 0; i < s->natom; i++)
331 d->atom[i] = s->atom[i];
333 snew(d->atomname, s->natom);
334 for (i = 0; i < s->natom; i++)
336 snew(d->atomname[i], 1);
337 *d->atomname[i] = safe_strdup(*s->atomname[i]);
339 snew(d->cgnr, s->natom);
340 for (i = 0; i < s->natom; i++)
342 d->cgnr[i] = s->cgnr[i];
344 for (i = 0; i < ebtsNR; i++)
346 d->rb[i].type = s->rb[i].type;
350 merge_t_bondeds(s->rb, d->rb, FALSE, FALSE);
353 void copy_t_hack(t_hack *s, t_hack *d)
358 d->oname = safe_strdup(s->oname);
359 d->nname = safe_strdup(s->nname);
363 *(d->atom) = *(s->atom);
369 for (i = 0; i < 4; i++)
371 d->a[i] = safe_strdup(s->a[i]);
373 copy_rvec(s->newx, d->newx);
376 void merge_hacks_lo(int ns, t_hack *s, int *nd, t_hack **d)
382 srenew(*d, *nd + ns);
383 for (i = 0; i < ns; i++)
385 copy_t_hack(&s[i], &(*d)[*nd + i]);
391 void merge_hacks(t_hackblock *s, t_hackblock *d)
393 merge_hacks_lo(s->nhack, s->hack, &d->nhack, &d->hack);
396 void merge_t_hackblock(t_hackblock *s, t_hackblock *d)
399 merge_t_bondeds(s->rb, d->rb, FALSE, FALSE);
402 void copy_t_hackblock(t_hackblock *s, t_hackblock *d)
407 d->name = safe_strdup(s->name);
410 for (i = 0; i < ebtsNR; i++)
415 merge_t_hackblock(s, d);
420 void dump_hb(FILE *out, int nres, t_hackblock hb[])
424 #define SS(s) (s) ? (s) : "-"
425 #define SA(s) (s) ? "+" : ""
426 fprintf(out, "t_hackblock\n");
427 for (i = 0; i < nres; i++)
429 fprintf(out, "%3d %4s %2d %2d\n",
430 i, SS(hb[i].name), hb[i].nhack, hb[i].maxhack);
433 for (j = 0; j < hb[i].nhack; j++)
435 fprintf(out, "%d: %d %4s %4s %1s %2d %d %4s %4s %4s %4s\n",
437 SS(hb[i].hack[j].oname), SS(hb[i].hack[j].nname),
438 SA(hb[i].hack[j].atom), hb[i].hack[j].tp, hb[i].hack[j].cgnr,
439 SS(hb[i].hack[j].AI), SS(hb[i].hack[j].AJ),
440 SS(hb[i].hack[j].AK), SS(hb[i].hack[j].AL) );
443 for (j = 0; j < ebtsNR; j++)
447 fprintf(out, " %c %d:", btsNames[j][0], hb[i].rb[j].nb);
448 for (k = 0; k < hb[i].rb[j].nb; k++)
451 for (l = 0; l < btsNiatoms[j]; l++)
453 fprintf(out, " %s", hb[i].rb[j].b[k].a[l]);
455 fprintf(out, " %s]", SS(hb[i].rb[j].b[k].s));
457 fprintf(out, " Entry matched: %s\n", yesno_names[hb[i].rb[j].b[k].match]);
466 void init_t_protonate(t_protonate *protonate)
468 protonate->bInit = FALSE;