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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 gmx_bool was_dihedral_set_in_rtp(const t_param *dih)
66 return dih->c[MAXFORCEPARAM-1] == DIHEDRAL_WAS_SET_IN_RTP;
69 typedef gmx_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 /* Finally, sort by I and J (two outer) atoms */
137 else if ((dc = (p1->ai()-p2->ai())) != 0)
143 return (p1->al()-p2->al());
148 static gmx_bool is_dihedral_on_same_bond(t_param *p1, t_param *p2)
150 if (((p1->aj() == p2->aj()) && (p1->ak() == p2->ak())) ||
151 ((p1->aj() == p2->ak()) && (p1->ak() == p2->aj())))
162 static gmx_bool preq(t_param *p1, t_param *p2)
164 if ((p1->ai() == p2->ai()) && (p1->aj() == p2->aj()))
174 static void rm2par(t_param p[], int *np, peq eq)
187 for (i = 1; (i < (*np)); i++)
189 if (!eq(&p[i], &p[i-1]))
194 /* Index now holds pointers to all the non-equal params,
195 * this only works when p is sorted of course
197 for (i = 0; (i < nind); i++)
199 for (j = 0; (j < MAXATOMLIST); j++)
201 p[i].a[j] = p[index[i]].a[j];
203 for (j = 0; (j < MAXFORCEPARAM); j++)
205 p[i].c[j] = p[index[i]].c[j];
207 if (p[index[i]].a[0] == p[index[i]].a[1])
212 "Something VERY strange is going on in rm2par (gen_ad.c)\n"
213 "a[0] %d a[1] %d a[2] %d a[3] %d\n",
214 p[i].a[0], p[i].a[1], p[i].a[2], p[i].a[3]);
218 else if (index[i] > i)
220 /* Copy the string only if it comes from somewhere else
221 * otherwise we will end up copying a random (newly freed) pointer.
222 * Since the index is sorted we only have to test for index[i] > i.
224 strcpy(p[i].s, p[index[i]].s);
232 static void cppar(t_param p[], int np, t_params plist[], int ftype)
234 int i, j, nral, nrfp;
243 for (i = 0; (i < np); i++)
245 for (j = 0; (j < nral); j++)
247 ps->param[ps->nr].a[j] = p[i].a[j];
249 for (j = 0; (j < nrfp); j++)
251 ps->param[ps->nr].c[j] = p[i].c[j];
253 for (j = 0; (j < MAXSLEN); j++)
255 ps->param[ps->nr].s[j] = p[i].s[j];
261 static void cpparam(t_param *dest, t_param *src)
265 for (j = 0; (j < MAXATOMLIST); j++)
267 dest->a[j] = src->a[j];
269 for (j = 0; (j < MAXFORCEPARAM); j++)
271 dest->c[j] = src->c[j];
273 for (j = 0; (j < MAXSLEN); j++)
275 dest->s[j] = src->s[j];
279 static void set_p(t_param *p, int ai[4], real *c, char *s)
283 for (j = 0; (j < 4); j++)
287 for (j = 0; (j < MAXFORCEPARAM); j++)
302 static int int_comp(const void *a, const void *b)
304 return (*(int *)a) - (*(int *)b);
307 static int idcomp(const void *a, const void *b)
309 const t_param *pa, *pb;
312 pa = static_cast<const t_param *>(a);
313 pb = static_cast<const t_param *>(b);
314 if ((d = (pa->a[0]-pb->a[0])) != 0)
318 else if ((d = (pa->a[3]-pb->a[3])) != 0)
322 else if ((d = (pa->a[1]-pb->a[1])) != 0)
328 return (int) (pa->a[2]-pb->a[2]);
332 static void sort_id(int nr, t_param ps[])
336 /* First swap order of atoms around if necessary */
337 for (i = 0; (i < nr); i++)
339 if (ps[i].a[3] < ps[i].a[0])
341 tmp = ps[i].a[3]; ps[i].a[3] = ps[i].a[0]; ps[i].a[0] = tmp;
342 tmp = ps[i].a[2]; ps[i].a[2] = ps[i].a[1]; ps[i].a[1] = tmp;
348 qsort(ps, nr, (size_t)sizeof(ps[0]), idcomp);
352 static int n_hydro(int a[], char ***atomname)
357 for (i = 0; (i < 4); i += 3)
359 aname = *atomname[a[i]];
360 c0 = toupper(aname[0]);
365 else if (((int)strlen(aname) > 1) && (c0 >= '0') && (c0 <= '9'))
367 c1 = toupper(aname[1]);
377 /* Clean up the dihedrals (both generated and read from the .rtp
379 static void clean_dih(t_param *dih, int *ndih, t_param improper[], int nimproper,
380 t_atoms *atoms, gmx_bool bKeepAllGeneratedDihedrals,
381 gmx_bool bRemoveDihedralIfWithImproper)
386 /* Construct the list of the indices of the dihedrals
387 * (i.e. generated or read) that might be kept. */
388 snew(index, *ndih+1);
389 if (bKeepAllGeneratedDihedrals)
391 fprintf(stderr, "Keeping all generated dihedrals\n");
393 for (i = 0; i < nind; i++)
402 /* Check if generated dihedral i should be removed. The
403 * dihedrals have been sorted by dcomp() above, so all those
404 * on the same two central atoms are together, with those from
405 * the .rtp file preceding those that were automatically
406 * generated. We remove the latter if the former exist. */
407 for (i = 0; i < *ndih; i++)
409 /* Keep the dihedrals that were defined in the .rtp file,
410 * and the dihedrals that were generated and different
411 * from the last one (whether it was generated or not). */
412 if (was_dihedral_set_in_rtp(&dih[i]) ||
414 !is_dihedral_on_same_bond(&dih[i], &dih[i-1]))
423 for (i = 0; i < nind; i++)
425 gmx_bool bWasSetInRTP = was_dihedral_set_in_rtp(&dih[index[i]]);
426 gmx_bool bKeep = TRUE;
427 if (!bWasSetInRTP && bRemoveDihedralIfWithImproper)
429 /* Remove the dihedral if there is an improper on the same
431 for (j = 0; j < nimproper && bKeep; j++)
433 bKeep = !is_dihedral_on_same_bond(&dih[index[i]], &improper[j]);
439 /* If we don't want all dihedrals, we want to select the
440 * ones with the fewest hydrogens. Note that any generated
441 * dihedrals on the same bond as an .rtp dihedral may have
442 * been already pruned above in the construction of
443 * index[]. However, their parameters are still present,
444 * and l is looping over this dihedral and all of its
445 * pruned siblings. */
446 int bestl = index[i];
447 if (!bKeepAllGeneratedDihedrals && !bWasSetInRTP)
449 /* Minimum number of hydrogens for i and l atoms */
453 is_dihedral_on_same_bond(&dih[index[i]], &dih[l]));
456 int nh = n_hydro(dih[l].a, atoms->atomname);
470 cpparam(&dih[k], &dih[bestl]);
476 for (i = k; i < *ndih; i++)
478 strcpy(dih[i].s, "");
485 static int get_impropers(t_atoms *atoms, t_hackblock hb[], t_param **improper,
486 gmx_bool bAllowMissing)
488 t_rbondeds *impropers;
489 int nimproper, i, j, k, start, ninc, nalloc;
495 snew(*improper, nalloc);
497 /* Add all the impropers from the residue database to the list. */
502 for (i = 0; (i < atoms->nres); i++)
504 impropers = &hb[i].rb[ebtsIDIHS];
505 for (j = 0; (j < impropers->nb); j++)
508 for (k = 0; (k < 4) && !bStop; k++)
510 ai[k] = search_atom(impropers->b[j].a[k], start,
512 "improper", bAllowMissing);
520 if (nimproper == nalloc)
523 srenew(*improper, nalloc);
526 set_p(&((*improper)[nimproper]), ai, NULL, impropers->b[j].s);
530 while ((start < atoms->nr) && (atoms->atom[start].resind == i))
540 static int nb_dist(t_nextnb *nnb, int ai, int aj)
552 nrexcl = nnb->nrexcl[ai];
553 for (nre = 1; (nre < nnb->nrex); nre++)
556 for (nrx = 0; (nrx < nrexcl[nre]); nrx++)
558 if ((aj == a[nrx]) && (NRE == -1))
567 gmx_bool is_hydro(t_atoms *atoms, int ai)
569 return ((*(atoms->atomname[ai]))[0] == 'H');
572 static void get_atomnames_min(int n, char **anm,
573 int resind, t_atoms *atoms, int *a)
577 /* Assume ascending residue numbering */
578 for (m = 0; m < n; m++)
580 if (atoms->atom[a[m]].resind < resind)
584 else if (atoms->atom[a[m]].resind > resind)
592 strcat(anm[m], *(atoms->atomname[a[m]]));
596 static void gen_excls(t_atoms *atoms, t_excls *excls, t_hackblock hb[],
597 gmx_bool bAllowMissing)
600 int a, astart, i1, i2, itmp;
606 for (a = 0; a < atoms->nr; a++)
608 r = atoms->atom[a].resind;
609 if (a == atoms->nr-1 || atoms->atom[a+1].resind != r)
611 hbexcl = &hb[r].rb[ebtsEXCLS];
613 for (e = 0; e < hbexcl->nb; e++)
615 anm = hbexcl->b[e].a[0];
616 i1 = search_atom(anm, astart, atoms,
617 "exclusion", bAllowMissing);
618 anm = hbexcl->b[e].a[1];
619 i2 = search_atom(anm, astart, atoms,
620 "exclusion", bAllowMissing);
621 if (i1 != -1 && i2 != -1)
629 srenew(excls[i1].e, excls[i1].nr+1);
630 excls[i1].e[excls[i1].nr] = i2;
639 for (a = 0; a < atoms->nr; a++)
643 qsort(excls[a].e, excls[a].nr, (size_t)sizeof(int), int_comp);
648 static void remove_excl(t_excls *excls, int remove)
652 for (i = remove+1; i < excls->nr; i++)
654 excls->e[i-1] = excls->e[i];
660 void clean_excls(t_nextnb *nnb, int nrexcl, t_excls excls[])
662 int i, j, j1, k, k1, l, l1, e;
667 /* extract all i-j-k-l neighbours from nnb struct */
668 for (i = 0; (i < nnb->nr); i++)
670 /* For all particles */
673 for (j = 0; (j < nnb->nrexcl[i][1]); j++)
675 /* For all first neighbours */
676 j1 = nnb->a[i][1][j];
678 for (e = 0; e < excl->nr; e++)
680 if (excl->e[e] == j1)
682 remove_excl(excl, e);
688 for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
690 /* For all first neighbours of j1 */
691 k1 = nnb->a[j1][1][k];
693 for (e = 0; e < excl->nr; e++)
695 if (excl->e[e] == k1)
697 remove_excl(excl, e);
703 for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
705 /* For all first neighbours of k1 */
706 l1 = nnb->a[k1][1][l];
708 for (e = 0; e < excl->nr; e++)
710 if (excl->e[e] == l1)
712 remove_excl(excl, e);
724 void generate_excls(t_nextnb *nnb, int nrexcl, t_excls excls[])
729 for (N = 1; (N < std::min(nrexcl, nnb->nrex)); N++)
731 /* extract all i-j-k-l neighbours from nnb struct */
732 for (i = 0; (i < nnb->nr); i++)
734 /* For all particles */
737 excl->nr += nnb->nrexcl[i][N];
738 srenew(excl->e, excl->nr);
739 for (j = 0; (j < nnb->nrexcl[i][N]); j++)
741 /* For all first neighbours */
742 if (nnb->a[i][N][j] != i)
744 excl->e[n++] = nnb->a[i][N][j];
751 /* Generate pairs, angles and dihedrals from .rtp settings */
752 void gen_pad(t_nextnb *nnb, t_atoms *atoms, t_restp rtp[],
753 t_params plist[], t_excls excls[], t_hackblock hb[],
754 gmx_bool bAllowMissing)
756 t_param *ang, *dih, *pai, *improper;
757 t_rbondeds *hbang, *hbdih;
760 int res, minres, maxres;
761 int i, j, j1, k, k1, l, l1, m, n, i1, i2;
762 int ninc, maxang, maxdih, maxpai;
763 int nang, ndih, npai, nimproper, nbd;
765 gmx_bool bFound, bExcl;
767 /* These are the angles, dihedrals and pairs that we generate
768 * from the bonds. The ones that are already there from the rtp file
775 maxang = maxdih = maxpai = ninc;
781 for (i = 0; i < 4; i++)
788 gen_excls(atoms, excls, hb, bAllowMissing);
789 /* mark all entries as not matched yet */
790 for (i = 0; i < atoms->nres; i++)
792 for (j = 0; j < ebtsNR; j++)
794 for (k = 0; k < hb[i].rb[j].nb; k++)
796 hb[i].rb[j].b[k].match = FALSE;
802 /* Extract all i-j-k-l neighbours from nnb struct to generate all
803 * angles and dihedrals. */
804 for (i = 0; (i < nnb->nr); i++)
806 /* For all particles */
807 for (j = 0; (j < nnb->nrexcl[i][1]); j++)
809 /* For all first neighbours */
810 j1 = nnb->a[i][1][j];
811 for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
813 /* For all first neighbours of j1 */
814 k1 = nnb->a[j1][1][k];
817 /* Generate every angle only once */
828 ang[nang].c0() = NOTSET;
829 ang[nang].c1() = NOTSET;
830 set_p_string(&(ang[nang]), "");
833 minres = atoms->atom[ang[nang].a[0]].resind;
835 for (m = 1; m < 3; m++)
837 minres = std::min(minres, atoms->atom[ang[nang].a[m]].resind);
838 maxres = std::max(maxres, atoms->atom[ang[nang].a[m]].resind);
840 res = 2*minres-maxres;
843 res += maxres-minres;
844 get_atomnames_min(3, anm, res, atoms, ang[nang].a);
845 hbang = &hb[res].rb[ebtsANGLES];
846 for (l = 0; (l < hbang->nb); l++)
848 if (strcmp(anm[1], hbang->b[l].aj()) == 0)
851 for (m = 0; m < 3; m += 2)
854 ((strcmp(anm[m], hbang->b[l].ai()) == 0) &&
855 (strcmp(anm[2-m], hbang->b[l].ak()) == 0)));
859 set_p_string(&(ang[nang]), hbang->b[l].s);
860 /* Mark that we found a match for this entry */
861 hbang->b[l].match = TRUE;
866 while (res < maxres);
870 /* Generate every dihedral, 1-4 exclusion and 1-4 interaction
874 for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
876 /* For all first neighbours of k1 */
877 l1 = nnb->a[k1][1][l];
878 if ((l1 != i) && (l1 != j1))
889 for (m = 0; m < MAXFORCEPARAM; m++)
891 dih[ndih].c[m] = NOTSET;
893 set_p_string(&(dih[ndih]), "");
897 minres = atoms->atom[dih[ndih].a[0]].resind;
899 for (m = 1; m < 4; m++)
901 minres = std::min(minres, atoms->atom[dih[ndih].a[m]].resind);
902 maxres = std::max(maxres, atoms->atom[dih[ndih].a[m]].resind);
904 res = 2*minres-maxres;
907 res += maxres-minres;
908 get_atomnames_min(4, anm, res, atoms, dih[ndih].a);
909 hbdih = &hb[res].rb[ebtsPDIHS];
910 for (n = 0; (n < hbdih->nb); n++)
913 for (m = 0; m < 2; m++)
916 ((strcmp(anm[3*m], hbdih->b[n].ai()) == 0) &&
917 (strcmp(anm[1+m], hbdih->b[n].aj()) == 0) &&
918 (strcmp(anm[2-m], hbdih->b[n].ak()) == 0) &&
919 (strcmp(anm[3-3*m], hbdih->b[n].al()) == 0)));
923 set_p_string(&dih[ndih], hbdih->b[n].s);
924 /* Mark that we found a match for this entry */
925 hbdih->b[n].match = TRUE;
927 /* Set the last parameter to be able to see
928 if the dihedral was in the rtp list.
930 dih[ndih].c[MAXFORCEPARAM-1] = DIHEDRAL_WAS_SET_IN_RTP;
933 /* Set the next direct in case the rtp contains
934 multiple entries for this dihedral.
945 for (m = 0; m < MAXFORCEPARAM; m++)
947 dih[ndih].c[m] = NOTSET;
952 while (res < maxres);
965 for (m = 0; m < MAXFORCEPARAM; m++)
967 dih[ndih].c[m] = NOTSET;
969 set_p_string(&(dih[ndih]), "");
973 nbd = nb_dist(nnb, i, l1);
976 fprintf(debug, "Distance (%d-%d) = %d\n", i+1, l1+1, nbd);
980 i1 = std::min(i, l1);
981 i2 = std::max(i, l1);
983 for (m = 0; m < excls[i1].nr; m++)
985 bExcl = bExcl || excls[i1].e[m] == i2;
989 if (rtp[0].bGenerateHH14Interactions ||
990 !(is_hydro(atoms, i1) && is_hydro(atoms, i2)))
999 pai[npai].c0() = NOTSET;
1000 pai[npai].c1() = NOTSET;
1001 set_p_string(&(pai[npai]), "");
1016 /* The above approach is great in that we double-check that e.g. an angle
1017 * really corresponds to three atoms connected by bonds, but this is not
1018 * generally true. Go through the angle and dihedral hackblocks to add
1019 * entries that we have not yet marked as matched when going through bonds.
1021 for (i = 0; i < atoms->nres; i++)
1023 /* Add remaining angles from hackblock */
1024 hbang = &hb[i].rb[ebtsANGLES];
1025 for (j = 0; j < hbang->nb; j++)
1027 if (hbang->b[j].match == TRUE)
1029 /* We already used this entry, continue to the next */
1032 /* Hm - entry not used, let's see if we can find all atoms */
1036 srenew(ang, maxang);
1039 for (k = 0; k < 3 && bFound; k++)
1041 p = hbang->b[j].a[k];
1048 else if (p[0] == '+')
1053 ang[nang].a[k] = search_res_atom(p, res, atoms, "angle", TRUE);
1054 bFound = (ang[nang].a[k] != -1);
1056 ang[nang].c0() = NOTSET;
1057 ang[nang].c1() = NOTSET;
1061 set_p_string(&(ang[nang]), hbang->b[j].s);
1062 hbang->b[j].match = TRUE;
1063 /* Incrementing nang means we save this angle */
1068 /* Add remaining dihedrals from hackblock */
1069 hbdih = &hb[i].rb[ebtsPDIHS];
1070 for (j = 0; j < hbdih->nb; j++)
1072 if (hbdih->b[j].match == TRUE)
1074 /* We already used this entry, continue to the next */
1077 /* Hm - entry not used, let's see if we can find all atoms */
1081 srenew(dih, maxdih);
1084 for (k = 0; k < 4 && bFound; k++)
1086 p = hbdih->b[j].a[k];
1093 else if (p[0] == '+')
1098 dih[ndih].a[k] = search_res_atom(p, res, atoms, "dihedral", TRUE);
1099 bFound = (dih[ndih].a[k] != -1);
1101 for (m = 0; m < MAXFORCEPARAM; m++)
1103 dih[ndih].c[m] = NOTSET;
1108 set_p_string(&(dih[ndih]), hbdih->b[j].s);
1109 hbdih->b[j].match = TRUE;
1110 /* Incrementing ndih means we save this dihedral */
1117 /* Sort angles with respect to j-i-k (middle atom first) */
1120 qsort(ang, nang, (size_t)sizeof(ang[0]), acomp);
1123 /* Sort dihedrals with respect to j-k-i-l (middle atoms first) */
1126 qsort(dih, ndih, (size_t)sizeof(dih[0]), dcomp);
1129 /* Sort the pairs */
1132 qsort(pai, npai, (size_t)sizeof(pai[0]), pcomp);
1136 /* Remove doubles, could occur in 6-rings, such as phenyls,
1137 maybe one does not want this when fudgeQQ < 1.
1139 fprintf(stderr, "Before cleaning: %d pairs\n", npai);
1140 rm2par(pai, &npai, preq);
1143 /* Get the impropers from the database */
1144 nimproper = get_impropers(atoms, hb, &improper, bAllowMissing);
1146 /* Sort the impropers */
1147 sort_id(nimproper, improper);
1151 fprintf(stderr, "Before cleaning: %d dihedrals\n", ndih);
1152 clean_dih(dih, &ndih, improper, nimproper, atoms,
1153 rtp[0].bKeepAllGeneratedDihedrals,
1154 rtp[0].bRemoveDihedralIfWithImproper);
1157 /* Now we have unique lists of angles and dihedrals
1158 * Copy them into the destination struct
1160 cppar(ang, nang, plist, F_ANGLES);
1161 cppar(dih, ndih, plist, F_PDIHS);
1162 cppar(improper, nimproper, plist, F_IDIHS);
1163 cppar(pai, npai, plist, F_LJ14);
1165 /* Remove all exclusions which are within nrexcl */
1166 clean_excls(nnb, rtp[0].nrexcl, excls);