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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 int_comp(const void *a, const void *b)
289 return (*(int *)a) - (*(int *)b);
292 static int idcomp(const void *a, const void *b)
294 const t_param *pa, *pb;
297 pa = static_cast<const t_param *>(a);
298 pb = static_cast<const t_param *>(b);
299 if ((d = (pa->a[0]-pb->a[0])) != 0)
303 else if ((d = (pa->a[3]-pb->a[3])) != 0)
307 else if ((d = (pa->a[1]-pb->a[1])) != 0)
313 return (pa->a[2]-pb->a[2]);
317 static void sort_id(int nr, t_param ps[])
321 /* First swap order of atoms around if necessary */
322 for (i = 0; (i < nr); i++)
324 if (ps[i].a[3] < ps[i].a[0])
326 tmp = ps[i].a[3]; ps[i].a[3] = ps[i].a[0]; ps[i].a[0] = tmp;
327 tmp = ps[i].a[2]; ps[i].a[2] = ps[i].a[1]; ps[i].a[1] = tmp;
333 qsort(ps, nr, static_cast<size_t>(sizeof(ps[0])), idcomp);
337 static int n_hydro(const int a[], char ***atomname)
342 for (i = 0; (i < 4); i += 3)
344 aname = *atomname[a[i]];
345 c0 = toupper(aname[0]);
350 else if ((static_cast<int>(strlen(aname)) > 1) && (c0 >= '0') && (c0 <= '9'))
352 c1 = toupper(aname[1]);
362 /* Clean up the dihedrals (both generated and read from the .rtp
364 static void clean_dih(t_param *dih, int *ndih, t_param improper[], int nimproper,
365 t_atoms *atoms, bool bKeepAllGeneratedDihedrals,
366 bool bRemoveDihedralIfWithImproper)
371 /* Construct the list of the indices of the dihedrals
372 * (i.e. generated or read) that might be kept. */
373 snew(index, *ndih+1);
374 if (bKeepAllGeneratedDihedrals)
376 fprintf(stderr, "Keeping all generated dihedrals\n");
378 for (i = 0; i < nind; i++)
387 /* Check if generated dihedral i should be removed. The
388 * dihedrals have been sorted by dcomp() above, so all those
389 * on the same two central atoms are together, with those from
390 * the .rtp file preceding those that were automatically
391 * generated. We remove the latter if the former exist. */
392 for (i = 0; i < *ndih; i++)
394 /* Keep the dihedrals that were defined in the .rtp file,
395 * and the dihedrals that were generated and different
396 * from the last one (whether it was generated or not). */
397 if (was_dihedral_set_in_rtp(&dih[i]) ||
399 !is_dihedral_on_same_bond(&dih[i], &dih[i-1]))
408 for (i = 0; i < nind; i++)
410 bool bWasSetInRTP = was_dihedral_set_in_rtp(&dih[index[i]]);
412 if (!bWasSetInRTP && bRemoveDihedralIfWithImproper)
414 /* Remove the dihedral if there is an improper on the same
416 for (j = 0; j < nimproper && bKeep; j++)
418 bKeep = !is_dihedral_on_same_bond(&dih[index[i]], &improper[j]);
424 /* If we don't want all dihedrals, we want to select the
425 * ones with the fewest hydrogens. Note that any generated
426 * dihedrals on the same bond as an .rtp dihedral may have
427 * been already pruned above in the construction of
428 * index[]. However, their parameters are still present,
429 * and l is looping over this dihedral and all of its
430 * pruned siblings. */
431 int bestl = index[i];
432 if (!bKeepAllGeneratedDihedrals && !bWasSetInRTP)
434 /* Minimum number of hydrogens for i and l atoms */
438 is_dihedral_on_same_bond(&dih[index[i]], &dih[l]));
441 int nh = n_hydro(dih[l].a, atoms->atomname);
455 cpparam(&dih[k], &dih[bestl]);
461 for (i = k; i < *ndih; i++)
463 strcpy(dih[i].s, "");
470 static int get_impropers(t_atoms *atoms, t_hackblock hb[], t_param **improper,
473 t_rbondeds *impropers;
474 int nimproper, i, j, k, start, ninc, nalloc;
480 snew(*improper, nalloc);
482 /* Add all the impropers from the residue database to the list. */
487 for (i = 0; (i < atoms->nres); i++)
489 impropers = &hb[i].rb[ebtsIDIHS];
490 for (j = 0; (j < impropers->nb); j++)
493 for (k = 0; (k < 4) && !bStop; k++)
495 ai[k] = search_atom(impropers->b[j].a[k], start,
497 "improper", bAllowMissing);
505 if (nimproper == nalloc)
508 srenew(*improper, nalloc);
511 set_p(&((*improper)[nimproper]), ai, nullptr, impropers->b[j].s);
515 while ((start < atoms->nr) && (atoms->atom[start].resind == i))
525 static int nb_dist(t_nextnb *nnb, int ai, int aj)
537 nrexcl = nnb->nrexcl[ai];
538 for (nre = 1; (nre < nnb->nrex); nre++)
541 for (nrx = 0; (nrx < nrexcl[nre]); nrx++)
543 if ((aj == a[nrx]) && (NRE == -1))
552 static bool is_hydro(t_atoms *atoms, int ai)
554 return ((*(atoms->atomname[ai]))[0] == 'H');
557 static void get_atomnames_min(int n, char **anm,
558 int resind, t_atoms *atoms, const int *a)
562 /* Assume ascending residue numbering */
563 for (m = 0; m < n; m++)
565 if (atoms->atom[a[m]].resind < resind)
569 else if (atoms->atom[a[m]].resind > resind)
577 strcat(anm[m], *(atoms->atomname[a[m]]));
581 static void gen_excls(t_atoms *atoms, t_excls *excls, t_hackblock hb[],
585 int a, astart, i1, i2, itmp;
591 for (a = 0; a < atoms->nr; a++)
593 r = atoms->atom[a].resind;
594 if (a == atoms->nr-1 || atoms->atom[a+1].resind != r)
596 hbexcl = &hb[r].rb[ebtsEXCLS];
598 for (e = 0; e < hbexcl->nb; e++)
600 anm = hbexcl->b[e].a[0];
601 i1 = search_atom(anm, astart, atoms,
602 "exclusion", bAllowMissing);
603 anm = hbexcl->b[e].a[1];
604 i2 = search_atom(anm, astart, atoms,
605 "exclusion", bAllowMissing);
606 if (i1 != -1 && i2 != -1)
614 srenew(excls[i1].e, excls[i1].nr+1);
615 excls[i1].e[excls[i1].nr] = i2;
624 for (a = 0; a < atoms->nr; a++)
628 qsort(excls[a].e, excls[a].nr, static_cast<size_t>(sizeof(int)), int_comp);
633 static void remove_excl(t_excls *excls, int remove)
637 for (i = remove+1; i < excls->nr; i++)
639 excls->e[i-1] = excls->e[i];
645 void clean_excls(t_nextnb *nnb, int nrexcl, t_excls excls[])
647 int i, j, j1, k, k1, l, l1, e;
652 /* extract all i-j-k-l neighbours from nnb struct */
653 for (i = 0; (i < nnb->nr); i++)
655 /* For all particles */
658 for (j = 0; (j < nnb->nrexcl[i][1]); j++)
660 /* For all first neighbours */
661 j1 = nnb->a[i][1][j];
663 for (e = 0; e < excl->nr; e++)
665 if (excl->e[e] == j1)
667 remove_excl(excl, e);
673 for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
675 /* For all first neighbours of j1 */
676 k1 = nnb->a[j1][1][k];
678 for (e = 0; e < excl->nr; e++)
680 if (excl->e[e] == k1)
682 remove_excl(excl, e);
688 for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
690 /* For all first neighbours of k1 */
691 l1 = nnb->a[k1][1][l];
693 for (e = 0; e < excl->nr; e++)
695 if (excl->e[e] == l1)
697 remove_excl(excl, e);
709 void generate_excls(t_nextnb *nnb, int nrexcl, t_excls excls[])
714 for (N = 1; (N < std::min(nrexcl, nnb->nrex)); N++)
716 /* extract all i-j-k-l neighbours from nnb struct */
717 for (i = 0; (i < nnb->nr); i++)
719 /* For all particles */
722 excl->nr += nnb->nrexcl[i][N];
723 srenew(excl->e, excl->nr);
724 for (j = 0; (j < nnb->nrexcl[i][N]); j++)
726 /* For all first neighbours */
727 if (nnb->a[i][N][j] != i)
729 excl->e[n++] = nnb->a[i][N][j];
736 /* Generate pairs, angles and dihedrals from .rtp settings */
737 void gen_pad(t_nextnb *nnb, t_atoms *atoms, t_restp rtp[],
738 t_params plist[], t_excls excls[], t_hackblock hb[],
741 t_param *ang, *dih, *pai, *improper;
742 t_rbondeds *hbang, *hbdih;
745 int res, minres, maxres;
746 int i, j, j1, k, k1, l, l1, m, n, i1, i2;
747 int ninc, maxang, maxdih, maxpai;
748 int nang, ndih, npai, nimproper, nbd;
752 /* These are the angles, dihedrals and pairs that we generate
753 * from the bonds. The ones that are already there from the rtp file
760 maxang = maxdih = maxpai = ninc;
766 for (i = 0; i < 4; i++)
773 gen_excls(atoms, excls, hb, bAllowMissing);
774 /* mark all entries as not matched yet */
775 for (i = 0; i < atoms->nres; i++)
777 for (j = 0; j < ebtsNR; j++)
779 for (k = 0; k < hb[i].rb[j].nb; k++)
781 hb[i].rb[j].b[k].match = FALSE;
787 /* Extract all i-j-k-l neighbours from nnb struct to generate all
788 * angles and dihedrals. */
789 for (i = 0; (i < nnb->nr); i++)
791 /* For all particles */
792 for (j = 0; (j < nnb->nrexcl[i][1]); j++)
794 /* For all first neighbours */
795 j1 = nnb->a[i][1][j];
796 for (k = 0; (k < nnb->nrexcl[j1][1]); k++)
798 /* For all first neighbours of j1 */
799 k1 = nnb->a[j1][1][k];
802 /* Generate every angle only once */
813 ang[nang].c0() = NOTSET;
814 ang[nang].c1() = NOTSET;
815 set_p_string(&(ang[nang]), "");
818 minres = atoms->atom[ang[nang].a[0]].resind;
820 for (m = 1; m < 3; m++)
822 minres = std::min(minres, atoms->atom[ang[nang].a[m]].resind);
823 maxres = std::max(maxres, atoms->atom[ang[nang].a[m]].resind);
825 res = 2*minres-maxres;
828 res += maxres-minres;
829 get_atomnames_min(3, anm, res, atoms, ang[nang].a);
830 hbang = &hb[res].rb[ebtsANGLES];
831 for (l = 0; (l < hbang->nb); l++)
833 if (strcmp(anm[1], hbang->b[l].aj()) == 0)
836 for (m = 0; m < 3; m += 2)
839 ((strcmp(anm[m], hbang->b[l].ai()) == 0) &&
840 (strcmp(anm[2-m], hbang->b[l].ak()) == 0)));
844 set_p_string(&(ang[nang]), hbang->b[l].s);
845 /* Mark that we found a match for this entry */
846 hbang->b[l].match = TRUE;
851 while (res < maxres);
855 /* Generate every dihedral, 1-4 exclusion and 1-4 interaction
859 for (l = 0; (l < nnb->nrexcl[k1][1]); l++)
861 /* For all first neighbours of k1 */
862 l1 = nnb->a[k1][1][l];
863 if ((l1 != i) && (l1 != j1))
874 for (m = 0; m < MAXFORCEPARAM; m++)
876 dih[ndih].c[m] = NOTSET;
878 set_p_string(&(dih[ndih]), "");
882 minres = atoms->atom[dih[ndih].a[0]].resind;
884 for (m = 1; m < 4; m++)
886 minres = std::min(minres, atoms->atom[dih[ndih].a[m]].resind);
887 maxres = std::max(maxres, atoms->atom[dih[ndih].a[m]].resind);
889 res = 2*minres-maxres;
892 res += maxres-minres;
893 get_atomnames_min(4, anm, res, atoms, dih[ndih].a);
894 hbdih = &hb[res].rb[ebtsPDIHS];
895 for (n = 0; (n < hbdih->nb); n++)
898 for (m = 0; m < 2; m++)
901 ((strcmp(anm[3*m], hbdih->b[n].ai()) == 0) &&
902 (strcmp(anm[1+m], hbdih->b[n].aj()) == 0) &&
903 (strcmp(anm[2-m], hbdih->b[n].ak()) == 0) &&
904 (strcmp(anm[3-3*m], hbdih->b[n].al()) == 0)));
908 set_p_string(&dih[ndih], hbdih->b[n].s);
909 /* Mark that we found a match for this entry */
910 hbdih->b[n].match = TRUE;
912 /* Set the last parameter to be able to see
913 if the dihedral was in the rtp list.
915 dih[ndih].c[MAXFORCEPARAM-1] = DIHEDRAL_WAS_SET_IN_RTP;
918 /* Set the next direct in case the rtp contains
919 multiple entries for this dihedral.
930 for (m = 0; m < MAXFORCEPARAM; m++)
932 dih[ndih].c[m] = NOTSET;
937 while (res < maxres);
950 for (m = 0; m < MAXFORCEPARAM; m++)
952 dih[ndih].c[m] = NOTSET;
954 set_p_string(&(dih[ndih]), "");
958 nbd = nb_dist(nnb, i, l1);
961 i1 = std::min(i, l1);
962 i2 = std::max(i, l1);
964 for (m = 0; m < excls[i1].nr; m++)
966 bExcl = bExcl || excls[i1].e[m] == i2;
970 if (rtp[0].bGenerateHH14Interactions ||
971 !(is_hydro(atoms, i1) && is_hydro(atoms, i2)))
980 pai[npai].c0() = NOTSET;
981 pai[npai].c1() = NOTSET;
982 set_p_string(&(pai[npai]), "");
997 /* The above approach is great in that we double-check that e.g. an angle
998 * really corresponds to three atoms connected by bonds, but this is not
999 * generally true. Go through the angle and dihedral hackblocks to add
1000 * entries that we have not yet marked as matched when going through bonds.
1002 for (i = 0; i < atoms->nres; i++)
1004 /* Add remaining angles from hackblock */
1005 hbang = &hb[i].rb[ebtsANGLES];
1006 for (j = 0; j < hbang->nb; j++)
1008 if (hbang->b[j].match == TRUE)
1010 /* We already used this entry, continue to the next */
1013 /* Hm - entry not used, let's see if we can find all atoms */
1017 srenew(ang, maxang);
1020 for (k = 0; k < 3 && bFound; k++)
1022 p = hbang->b[j].a[k];
1029 else if (p[0] == '+')
1034 ang[nang].a[k] = search_res_atom(p, res, atoms, "angle", TRUE);
1035 bFound = (ang[nang].a[k] != -1);
1037 ang[nang].c0() = NOTSET;
1038 ang[nang].c1() = NOTSET;
1042 set_p_string(&(ang[nang]), hbang->b[j].s);
1043 hbang->b[j].match = TRUE;
1044 /* Incrementing nang means we save this angle */
1049 /* Add remaining dihedrals from hackblock */
1050 hbdih = &hb[i].rb[ebtsPDIHS];
1051 for (j = 0; j < hbdih->nb; j++)
1053 if (hbdih->b[j].match == TRUE)
1055 /* We already used this entry, continue to the next */
1058 /* Hm - entry not used, let's see if we can find all atoms */
1062 srenew(dih, maxdih);
1065 for (k = 0; k < 4 && bFound; k++)
1067 p = hbdih->b[j].a[k];
1074 else if (p[0] == '+')
1079 dih[ndih].a[k] = search_res_atom(p, res, atoms, "dihedral", TRUE);
1080 bFound = (dih[ndih].a[k] != -1);
1082 for (m = 0; m < MAXFORCEPARAM; m++)
1084 dih[ndih].c[m] = NOTSET;
1089 set_p_string(&(dih[ndih]), hbdih->b[j].s);
1090 hbdih->b[j].match = TRUE;
1091 /* Incrementing ndih means we save this dihedral */
1098 /* Sort angles with respect to j-i-k (middle atom first) */
1101 qsort(ang, nang, static_cast<size_t>(sizeof(ang[0])), acomp);
1104 /* Sort dihedrals with respect to j-k-i-l (middle atoms first) */
1107 qsort(dih, ndih, static_cast<size_t>(sizeof(dih[0])), dcomp);
1110 /* Sort the pairs */
1113 qsort(pai, npai, static_cast<size_t>(sizeof(pai[0])), pcomp);
1117 /* Remove doubles, could occur in 6-rings, such as phenyls,
1118 maybe one does not want this when fudgeQQ < 1.
1120 fprintf(stderr, "Before cleaning: %d pairs\n", npai);
1121 rm2par(pai, &npai, preq);
1124 /* Get the impropers from the database */
1125 nimproper = get_impropers(atoms, hb, &improper, bAllowMissing);
1127 /* Sort the impropers */
1128 sort_id(nimproper, improper);
1132 fprintf(stderr, "Before cleaning: %d dihedrals\n", ndih);
1133 clean_dih(dih, &ndih, improper, nimproper, atoms,
1134 rtp[0].bKeepAllGeneratedDihedrals,
1135 rtp[0].bRemoveDihedralIfWithImproper);
1138 /* Now we have unique lists of angles and dihedrals
1139 * Copy them into the destination struct
1141 cppar(ang, nang, plist, F_ANGLES);
1142 cppar(dih, ndih, plist, F_PDIHS);
1143 cppar(improper, nimproper, plist, F_IDIHS);
1144 cppar(pai, npai, plist, F_LJ14);
1146 /* Remove all exclusions which are within nrexcl */
1147 clean_excls(nnb, rtp[0].nrexcl, excls);