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37 /* This file is completely threadsafe - keep it that way! */
50 #include "gromacs/fileio/confio.h"
51 #include "gromacs/gmxpreprocess/gpp_nextnb.h"
52 #include "gromacs/gmxpreprocess/notset.h"
53 #include "gromacs/gmxpreprocess/pgutil.h"
54 #include "gromacs/gmxpreprocess/resall.h"
55 #include "gromacs/gmxpreprocess/topio.h"
56 #include "gromacs/gmxpreprocess/toputil.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/topology/ifunc.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/smalloc.h"
63 #define DIHEDRAL_WAS_SET_IN_RTP 0
64 static bool was_dihedral_set_in_rtp(const t_param *dih)
66 return dih->c[MAXFORCEPARAM-1] == DIHEDRAL_WAS_SET_IN_RTP;
69 typedef bool (*peq)(t_param *p1, t_param *p2);
71 static int acomp(const void *a1, const void *a2)
73 const t_param *p1, *p2;
76 p1 = static_cast<const t_param *>(a1);
77 p2 = static_cast<const t_param *>(a2);
78 if ((ac = (p1->aj()-p2->aj())) != 0)
82 else if ((ac = (p1->ai()-p2->ai())) != 0)
88 return (p1->ak()-p2->ak());
92 static int pcomp(const void *a1, const void *a2)
94 const t_param *p1, *p2;
97 p1 = static_cast<const t_param *>(a1);
98 p2 = static_cast<const t_param *>(a2);
99 if ((pc = (p1->ai()-p2->ai())) != 0)
105 return (p1->aj()-p2->aj());
109 static int dcomp(const void *d1, const void *d2)
111 const t_param *p1, *p2;
114 p1 = static_cast<const t_param *>(d1);
115 p2 = static_cast<const t_param *>(d2);
116 /* First sort by J & K (the two central) atoms */
117 if ((dc = (p1->aj()-p2->aj())) != 0)
121 else if ((dc = (p1->ak()-p2->ak())) != 0)
125 /* Then make sure to put rtp dihedrals before generated ones */
126 else if (was_dihedral_set_in_rtp(p1) &&
127 !was_dihedral_set_in_rtp(p2))
131 else if (!was_dihedral_set_in_rtp(p1) &&
132 was_dihedral_set_in_rtp(p2))
136 /* Then sort by I and J (two outer) atoms */
137 else if ((dc = (p1->ai()-p2->ai())) != 0)
141 else if ((dc = (p1->al()-p2->al())) != 0)
147 // AMBER force fields with type 9 dihedrals can reach here, where we sort on
148 // the contents of the string that names the macro for the parameters.
149 return strcmp(p1->s, p2->s);
154 static bool is_dihedral_on_same_bond(t_param *p1, t_param *p2)
156 return ((p1->aj() == p2->aj()) && (p1->ak() == p2->ak())) ||
157 ((p1->aj() == p2->ak()) && (p1->ak() == p2->aj()));
161 static bool preq(t_param *p1, t_param *p2)
163 return (p1->ai() == p2->ai()) && (p1->aj() == p2->aj());
166 static void rm2par(t_param p[], int *np, peq eq)
179 for (i = 1; (i < (*np)); i++)
181 if (!eq(&p[i], &p[i-1]))
186 /* Index now holds pointers to all the non-equal params,
187 * this only works when p is sorted of course
189 for (i = 0; (i < nind); i++)
191 for (j = 0; (j < MAXATOMLIST); j++)
193 p[i].a[j] = p[index[i]].a[j];
195 for (j = 0; (j < MAXFORCEPARAM); j++)
197 p[i].c[j] = p[index[i]].c[j];
199 if (p[index[i]].a[0] == p[index[i]].a[1])
203 else if (index[i] > i)
205 /* Copy the string only if it comes from somewhere else
206 * otherwise we will end up copying a random (newly freed) pointer.
207 * Since the index is sorted we only have to test for index[i] > i.
209 strcpy(p[i].s, p[index[i]].s);
217 static void cppar(t_param p[], int np, t_params plist[], int ftype)
219 int i, j, nral, nrfp;
228 for (i = 0; (i < np); i++)
230 for (j = 0; (j < nral); j++)
232 ps->param[ps->nr].a[j] = p[i].a[j];
234 for (j = 0; (j < nrfp); j++)
236 ps->param[ps->nr].c[j] = p[i].c[j];
238 for (j = 0; (j < MAXSLEN); j++)
240 ps->param[ps->nr].s[j] = p[i].s[j];
246 static void cpparam(t_param *dest, t_param *src)
250 for (j = 0; (j < MAXATOMLIST); j++)
252 dest->a[j] = src->a[j];
254 for (j = 0; (j < MAXFORCEPARAM); j++)
256 dest->c[j] = src->c[j];
258 for (j = 0; (j < MAXSLEN); j++)
260 dest->s[j] = src->s[j];
264 static void set_p(t_param *p, const int ai[4], const real *c, char *s)
268 for (j = 0; (j < 4); j++)
272 for (j = 0; (j < MAXFORCEPARAM); j++)
287 static int idcomp(const void *a, const void *b)
289 const t_param *pa, *pb;
292 pa = static_cast<const t_param *>(a);
293 pb = static_cast<const t_param *>(b);
294 if ((d = (pa->a[0]-pb->a[0])) != 0)
298 else if ((d = (pa->a[3]-pb->a[3])) != 0)
302 else if ((d = (pa->a[1]-pb->a[1])) != 0)
308 return (pa->a[2]-pb->a[2]);
312 static void sort_id(int nr, t_param ps[])
316 /* First swap order of atoms around if necessary */
317 for (i = 0; (i < nr); i++)
319 if (ps[i].a[3] < ps[i].a[0])
321 tmp = ps[i].a[3]; ps[i].a[3] = ps[i].a[0]; ps[i].a[0] = tmp;
322 tmp = ps[i].a[2]; ps[i].a[2] = ps[i].a[1]; ps[i].a[1] = tmp;
328 qsort(ps, nr, static_cast<size_t>(sizeof(ps[0])), idcomp);
332 static int n_hydro(const int a[], char ***atomname)
337 for (i = 0; (i < 4); i += 3)
339 aname = *atomname[a[i]];
340 c0 = toupper(aname[0]);
345 else if ((static_cast<int>(strlen(aname)) > 1) && (c0 >= '0') && (c0 <= '9'))
347 c1 = toupper(aname[1]);
357 /* Clean up the dihedrals (both generated and read from the .rtp
359 static void clean_dih(t_param *dih, int *ndih, t_param improper[], int nimproper,
360 t_atoms *atoms, bool bKeepAllGeneratedDihedrals,
361 bool bRemoveDihedralIfWithImproper)
366 /* Construct the list of the indices of the dihedrals
367 * (i.e. generated or read) that might be kept. */
368 snew(index, *ndih+1);
369 if (bKeepAllGeneratedDihedrals)
371 fprintf(stderr, "Keeping all generated dihedrals\n");
373 for (i = 0; i < nind; i++)
382 /* Check if generated dihedral i should be removed. The
383 * dihedrals have been sorted by dcomp() above, so all those
384 * on the same two central atoms are together, with those from
385 * the .rtp file preceding those that were automatically
386 * generated. We remove the latter if the former exist. */
387 for (i = 0; i < *ndih; i++)
389 /* Keep the dihedrals that were defined in the .rtp file,
390 * and the dihedrals that were generated and different
391 * from the last one (whether it was generated or not). */
392 if (was_dihedral_set_in_rtp(&dih[i]) ||
394 !is_dihedral_on_same_bond(&dih[i], &dih[i-1]))
403 for (i = 0; i < nind; i++)
405 bool bWasSetInRTP = was_dihedral_set_in_rtp(&dih[index[i]]);
407 if (!bWasSetInRTP && bRemoveDihedralIfWithImproper)
409 /* Remove the dihedral if there is an improper on the same
411 for (j = 0; j < nimproper && bKeep; j++)
413 bKeep = !is_dihedral_on_same_bond(&dih[index[i]], &improper[j]);
419 /* If we don't want all dihedrals, we want to select the
420 * ones with the fewest hydrogens. Note that any generated
421 * dihedrals on the same bond as an .rtp dihedral may have
422 * been already pruned above in the construction of
423 * index[]. However, their parameters are still present,
424 * and l is looping over this dihedral and all of its
425 * pruned siblings. */
426 int bestl = index[i];
427 if (!bKeepAllGeneratedDihedrals && !bWasSetInRTP)
429 /* Minimum number of hydrogens for i and l atoms */
433 is_dihedral_on_same_bond(&dih[index[i]], &dih[l]));
436 int nh = n_hydro(dih[l].a, atoms->atomname);
450 cpparam(&dih[k], &dih[bestl]);
456 for (i = k; i < *ndih; i++)
458 strcpy(dih[i].s, "");
465 static int get_impropers(t_atoms *atoms, t_hackblock hb[], t_param **improper,
468 t_rbondeds *impropers;
469 int nimproper, i, j, k, start, ninc, nalloc;
475 snew(*improper, nalloc);
477 /* Add all the impropers from the residue database to the list. */
482 for (i = 0; (i < atoms->nres); i++)
484 impropers = &hb[i].rb[ebtsIDIHS];
485 for (j = 0; (j < impropers->nb); j++)
488 for (k = 0; (k < 4) && !bStop; k++)
490 ai[k] = search_atom(impropers->b[j].a[k], start,
492 "improper", bAllowMissing);
500 if (nimproper == nalloc)
503 srenew(*improper, nalloc);
506 set_p(&((*improper)[nimproper]), ai, nullptr, impropers->b[j].s);
510 while ((start < atoms->nr) && (atoms->atom[start].resind == i))
520 static int nb_dist(t_nextnb *nnb, int ai, int aj)
532 nrexcl = nnb->nrexcl[ai];
533 for (nre = 1; (nre < nnb->nrex); nre++)
536 for (nrx = 0; (nrx < nrexcl[nre]); nrx++)
538 if ((aj == a[nrx]) && (NRE == -1))
547 static bool is_hydro(t_atoms *atoms, int ai)
549 return ((*(atoms->atomname[ai]))[0] == 'H');
552 static void get_atomnames_min(int n, char **anm,
553 int resind, t_atoms *atoms, const int *a)
557 /* Assume ascending residue numbering */
558 for (m = 0; m < n; m++)
560 if (atoms->atom[a[m]].resind < resind)
564 else if (atoms->atom[a[m]].resind > resind)
572 strcat(anm[m], *(atoms->atomname[a[m]]));
576 static void gen_excls(t_atoms *atoms, t_excls *excls, t_hackblock hb[],
580 int a, astart, i1, i2, itmp;
586 for (a = 0; a < atoms->nr; a++)
588 r = atoms->atom[a].resind;
589 if (a == atoms->nr-1 || atoms->atom[a+1].resind != r)
591 hbexcl = &hb[r].rb[ebtsEXCLS];
593 for (e = 0; e < hbexcl->nb; e++)
595 anm = hbexcl->b[e].a[0];
596 i1 = search_atom(anm, astart, atoms,
597 "exclusion", bAllowMissing);
598 anm = hbexcl->b[e].a[1];
599 i2 = search_atom(anm, astart, atoms,
600 "exclusion", bAllowMissing);
601 if (i1 != -1 && i2 != -1)
609 srenew(excls[i1].e, excls[i1].nr+1);
610 excls[i1].e[excls[i1].nr] = i2;
619 for (a = 0; a < atoms->nr; a++)
623 std::sort(excls[a].e, excls[a].e+excls[a].nr);
628 static void remove_excl(t_excls *excls, int remove)
632 for (i = remove+1; i < excls->nr; i++)
634 excls->e[i-1] = excls->e[i];
640 void clean_excls(t_nextnb *nnb, int nrexcl, t_excls excls[])
642 int i, j, j1, k, k1, l, l1, e;
647 /* extract all i-j-k-l neighbours from nnb struct */
648 for (i = 0; (i < nnb->nr); i++)
650 /* For all particles */
653 for (j = 0; (j < nnb->nrexcl[i][1]); j++)
655 /* For all first neighbours */
656 j1 = nnb->a[i][1][j];
658 for (e = 0; e < excl->nr; e++)
660 if (excl->e[e] == j1)
662 remove_excl(excl, e);
668 for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
670 /* For all first neighbours of j1 */
671 k1 = nnb->a[j1][1][k];
673 for (e = 0; e < excl->nr; e++)
675 if (excl->e[e] == k1)
677 remove_excl(excl, e);
683 for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
685 /* For all first neighbours of k1 */
686 l1 = nnb->a[k1][1][l];
688 for (e = 0; e < excl->nr; e++)
690 if (excl->e[e] == l1)
692 remove_excl(excl, e);
704 void generate_excls(t_nextnb *nnb, int nrexcl, t_excls excls[])
709 for (N = 1; (N < std::min(nrexcl, nnb->nrex)); N++)
711 /* extract all i-j-k-l neighbours from nnb struct */
712 for (i = 0; (i < nnb->nr); i++)
714 /* For all particles */
717 excl->nr += nnb->nrexcl[i][N];
718 srenew(excl->e, excl->nr);
719 for (j = 0; (j < nnb->nrexcl[i][N]); j++)
721 /* For all first neighbours */
722 if (nnb->a[i][N][j] != i)
724 excl->e[n++] = nnb->a[i][N][j];
731 /* Generate pairs, angles and dihedrals from .rtp settings */
732 void gen_pad(t_nextnb *nnb, t_atoms *atoms, t_restp rtp[],
733 t_params plist[], t_excls excls[], t_hackblock hb[],
736 t_param *ang, *dih, *pai, *improper;
737 t_rbondeds *hbang, *hbdih;
740 int res, minres, maxres;
741 int i, j, j1, k, k1, l, l1, m, n, i1, i2;
742 int ninc, maxang, maxdih, maxpai;
743 int nang, ndih, npai, nimproper, nbd;
747 /* These are the angles, dihedrals and pairs that we generate
748 * from the bonds. The ones that are already there from the rtp file
755 maxang = maxdih = maxpai = ninc;
761 for (i = 0; i < 4; i++)
768 gen_excls(atoms, excls, hb, bAllowMissing);
769 /* mark all entries as not matched yet */
770 for (i = 0; i < atoms->nres; i++)
772 for (j = 0; j < ebtsNR; j++)
774 for (k = 0; k < hb[i].rb[j].nb; k++)
776 hb[i].rb[j].b[k].match = FALSE;
782 /* Extract all i-j-k-l neighbours from nnb struct to generate all
783 * angles and dihedrals. */
784 for (i = 0; (i < nnb->nr); i++)
786 /* For all particles */
787 for (j = 0; (j < nnb->nrexcl[i][1]); j++)
789 /* For all first neighbours */
790 j1 = nnb->a[i][1][j];
791 for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
793 /* For all first neighbours of j1 */
794 k1 = nnb->a[j1][1][k];
797 /* Generate every angle only once */
808 ang[nang].c0() = NOTSET;
809 ang[nang].c1() = NOTSET;
810 set_p_string(&(ang[nang]), "");
813 minres = atoms->atom[ang[nang].a[0]].resind;
815 for (m = 1; m < 3; m++)
817 minres = std::min(minres, atoms->atom[ang[nang].a[m]].resind);
818 maxres = std::max(maxres, atoms->atom[ang[nang].a[m]].resind);
820 res = 2*minres-maxres;
823 res += maxres-minres;
824 get_atomnames_min(3, anm, res, atoms, ang[nang].a);
825 hbang = &hb[res].rb[ebtsANGLES];
826 for (l = 0; (l < hbang->nb); l++)
828 if (strcmp(anm[1], hbang->b[l].aj()) == 0)
831 for (m = 0; m < 3; m += 2)
834 ((strcmp(anm[m], hbang->b[l].ai()) == 0) &&
835 (strcmp(anm[2-m], hbang->b[l].ak()) == 0)));
839 set_p_string(&(ang[nang]), hbang->b[l].s);
840 /* Mark that we found a match for this entry */
841 hbang->b[l].match = TRUE;
846 while (res < maxres);
850 /* Generate every dihedral, 1-4 exclusion and 1-4 interaction
854 for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
856 /* For all first neighbours of k1 */
857 l1 = nnb->a[k1][1][l];
858 if ((l1 != i) && (l1 != j1))
869 for (m = 0; m < MAXFORCEPARAM; m++)
871 dih[ndih].c[m] = NOTSET;
873 set_p_string(&(dih[ndih]), "");
877 minres = atoms->atom[dih[ndih].a[0]].resind;
879 for (m = 1; m < 4; m++)
881 minres = std::min(minres, atoms->atom[dih[ndih].a[m]].resind);
882 maxres = std::max(maxres, atoms->atom[dih[ndih].a[m]].resind);
884 res = 2*minres-maxres;
887 res += maxres-minres;
888 get_atomnames_min(4, anm, res, atoms, dih[ndih].a);
889 hbdih = &hb[res].rb[ebtsPDIHS];
890 for (n = 0; (n < hbdih->nb); n++)
893 for (m = 0; m < 2; m++)
896 ((strcmp(anm[3*m], hbdih->b[n].ai()) == 0) &&
897 (strcmp(anm[1+m], hbdih->b[n].aj()) == 0) &&
898 (strcmp(anm[2-m], hbdih->b[n].ak()) == 0) &&
899 (strcmp(anm[3-3*m], hbdih->b[n].al()) == 0)));
903 set_p_string(&dih[ndih], hbdih->b[n].s);
904 /* Mark that we found a match for this entry */
905 hbdih->b[n].match = TRUE;
907 /* Set the last parameter to be able to see
908 if the dihedral was in the rtp list.
910 dih[ndih].c[MAXFORCEPARAM-1] = DIHEDRAL_WAS_SET_IN_RTP;
913 /* Set the next direct in case the rtp contains
914 multiple entries for this dihedral.
925 for (m = 0; m < MAXFORCEPARAM; m++)
927 dih[ndih].c[m] = NOTSET;
932 while (res < maxres);
945 for (m = 0; m < MAXFORCEPARAM; m++)
947 dih[ndih].c[m] = NOTSET;
949 set_p_string(&(dih[ndih]), "");
953 nbd = nb_dist(nnb, i, l1);
956 i1 = std::min(i, l1);
957 i2 = std::max(i, l1);
959 for (m = 0; m < excls[i1].nr; m++)
961 bExcl = bExcl || excls[i1].e[m] == i2;
965 if (rtp[0].bGenerateHH14Interactions ||
966 !(is_hydro(atoms, i1) && is_hydro(atoms, i2)))
975 pai[npai].c0() = NOTSET;
976 pai[npai].c1() = NOTSET;
977 set_p_string(&(pai[npai]), "");
992 /* The above approach is great in that we double-check that e.g. an angle
993 * really corresponds to three atoms connected by bonds, but this is not
994 * generally true. Go through the angle and dihedral hackblocks to add
995 * entries that we have not yet marked as matched when going through bonds.
997 for (i = 0; i < atoms->nres; i++)
999 /* Add remaining angles from hackblock */
1000 hbang = &hb[i].rb[ebtsANGLES];
1001 for (j = 0; j < hbang->nb; j++)
1003 if (hbang->b[j].match == TRUE)
1005 /* We already used this entry, continue to the next */
1008 /* Hm - entry not used, let's see if we can find all atoms */
1012 srenew(ang, maxang);
1015 for (k = 0; k < 3 && bFound; k++)
1017 p = hbang->b[j].a[k];
1024 else if (p[0] == '+')
1029 ang[nang].a[k] = search_res_atom(p, res, atoms, "angle", TRUE);
1030 bFound = (ang[nang].a[k] != -1);
1032 ang[nang].c0() = NOTSET;
1033 ang[nang].c1() = NOTSET;
1037 set_p_string(&(ang[nang]), hbang->b[j].s);
1038 hbang->b[j].match = TRUE;
1039 /* Incrementing nang means we save this angle */
1044 /* Add remaining dihedrals from hackblock */
1045 hbdih = &hb[i].rb[ebtsPDIHS];
1046 for (j = 0; j < hbdih->nb; j++)
1048 if (hbdih->b[j].match == TRUE)
1050 /* We already used this entry, continue to the next */
1053 /* Hm - entry not used, let's see if we can find all atoms */
1057 srenew(dih, maxdih);
1060 for (k = 0; k < 4 && bFound; k++)
1062 p = hbdih->b[j].a[k];
1069 else if (p[0] == '+')
1074 dih[ndih].a[k] = search_res_atom(p, res, atoms, "dihedral", TRUE);
1075 bFound = (dih[ndih].a[k] != -1);
1077 for (m = 0; m < MAXFORCEPARAM; m++)
1079 dih[ndih].c[m] = NOTSET;
1084 set_p_string(&(dih[ndih]), hbdih->b[j].s);
1085 hbdih->b[j].match = TRUE;
1086 /* Incrementing ndih means we save this dihedral */
1093 /* Sort angles with respect to j-i-k (middle atom first) */
1096 qsort(ang, nang, static_cast<size_t>(sizeof(ang[0])), acomp);
1099 /* Sort dihedrals with respect to j-k-i-l (middle atoms first) */
1102 qsort(dih, ndih, static_cast<size_t>(sizeof(dih[0])), dcomp);
1105 /* Sort the pairs */
1108 qsort(pai, npai, static_cast<size_t>(sizeof(pai[0])), pcomp);
1112 /* Remove doubles, could occur in 6-rings, such as phenyls,
1113 maybe one does not want this when fudgeQQ < 1.
1115 fprintf(stderr, "Before cleaning: %d pairs\n", npai);
1116 rm2par(pai, &npai, preq);
1119 /* Get the impropers from the database */
1120 nimproper = get_impropers(atoms, hb, &improper, bAllowMissing);
1122 /* Sort the impropers */
1123 sort_id(nimproper, improper);
1127 fprintf(stderr, "Before cleaning: %d dihedrals\n", ndih);
1128 clean_dih(dih, &ndih, improper, nimproper, atoms,
1129 rtp[0].bKeepAllGeneratedDihedrals,
1130 rtp[0].bRemoveDihedralIfWithImproper);
1133 /* Now we have unique lists of angles and dihedrals
1134 * Copy them into the destination struct
1136 cppar(ang, nang, plist, F_ANGLES);
1137 cppar(dih, ndih, plist, F_PDIHS);
1138 cppar(improper, nimproper, plist, F_IDIHS);
1139 cppar(pai, npai, plist, F_LJ14);
1141 /* Remove all exclusions which are within nrexcl */
1142 clean_excls(nnb, rtp[0].nrexcl, excls);