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39 #include "vsite_parm.h"
48 #include "gromacs/gmxpreprocess/add_par.h"
49 #include "gromacs/gmxpreprocess/notset.h"
50 #include "gromacs/gmxpreprocess/resall.h"
51 #include "gromacs/gmxpreprocess/toputil.h"
52 #include "gromacs/math/functions.h"
53 #include "gromacs/math/units.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/mdtypes/md_enums.h"
56 #include "gromacs/topology/ifunc.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/gmxassert.h"
61 #include "gromacs/utility/smalloc.h"
62 #include "gromacs/utility/strconvert.h"
67 t_iatom &ai() { return a[0]; }
68 t_iatom &aj() { return a[1]; }
69 t_iatom &ak() { return a[2]; }
70 t_iatom &al() { return a[3]; }
81 vsitebondparam_t *vsbp;
89 static int vsite_bond_nrcheck(int ftype)
93 if ((interaction_function[ftype].flags & (IF_BTYPE | IF_CONSTRAINT | IF_ATYPE)) || (ftype == F_IDIHS))
95 nrcheck = NRAL(ftype);
105 static void enter_bonded(int nratoms, int *nrbonded, t_mybonded **bondeds,
110 srenew(*bondeds, *nrbonded+1);
112 /* copy atom numbers */
113 for (j = 0; j < nratoms; j++)
115 (*bondeds)[*nrbonded].a[j] = param->a[j];
118 (*bondeds)[*nrbonded].c = param->c0();
123 static void get_bondeds(int nrat, t_iatom atoms[],
124 at2vsitebond_t *at2vb,
125 int *nrbond, t_mybonded **bonds,
126 int *nrang, t_mybonded **angles,
127 int *nridih, t_mybonded **idihs )
129 int k, i, ftype, nrcheck;
132 for (k = 0; k < nrat; k++)
134 for (i = 0; i < at2vb[atoms[k]].nr; i++)
136 ftype = at2vb[atoms[k]].vsbp[i].ftype;
137 param = at2vb[atoms[k]].vsbp[i].param;
138 nrcheck = vsite_bond_nrcheck(ftype);
139 /* abuse nrcheck to see if we're adding bond, angle or idih */
142 case 2: enter_bonded(nrcheck, nrbond, bonds, param); break;
143 case 3: enter_bonded(nrcheck, nrang, angles, param); break;
144 case 4: enter_bonded(nrcheck, nridih, idihs, param); break;
150 static at2vsitebond_t *make_at2vsitebond(int natoms, t_params plist[])
153 int ftype, i, j, nrcheck, nr;
155 at2vsitebond_t *at2vb;
160 for (ftype = 0; (ftype < F_NRE); ftype++)
162 if ((interaction_function[ftype].flags & IF_VSITE) && ftype != F_VSITEN)
164 for (i = 0; (i < plist[ftype].nr); i++)
166 for (j = 0; j < NRAL(ftype); j++)
168 bVSI[plist[ftype].param[i].a[j]] = TRUE;
174 for (ftype = 0; (ftype < F_NRE); ftype++)
176 nrcheck = vsite_bond_nrcheck(ftype);
179 for (i = 0; (i < plist[ftype].nr); i++)
181 aa = plist[ftype].param[i].a;
182 for (j = 0; j < nrcheck; j++)
186 nr = at2vb[aa[j]].nr;
189 srenew(at2vb[aa[j]].vsbp, nr+10);
191 at2vb[aa[j]].vsbp[nr].ftype = ftype;
192 at2vb[aa[j]].vsbp[nr].param = &plist[ftype].param[i];
204 static void done_at2vsitebond(int natoms, at2vsitebond_t *at2vb)
208 for (i = 0; i < natoms; i++)
212 sfree(at2vb[i].vsbp);
218 static at2vsitecon_t *make_at2vsitecon(int natoms, t_params plist[])
221 int ftype, i, j, ai, aj, nr;
222 at2vsitecon_t *at2vc;
227 for (ftype = 0; (ftype < F_NRE); ftype++)
229 if ((interaction_function[ftype].flags & IF_VSITE) && ftype != F_VSITEN)
231 for (i = 0; (i < plist[ftype].nr); i++)
233 for (j = 0; j < NRAL(ftype); j++)
235 bVSI[plist[ftype].param[i].a[j]] = TRUE;
241 for (ftype = 0; (ftype < F_NRE); ftype++)
243 if (interaction_function[ftype].flags & IF_CONSTRAINT)
245 for (i = 0; (i < plist[ftype].nr); i++)
247 ai = plist[ftype].param[i].ai();
248 aj = plist[ftype].param[i].aj();
249 if (bVSI[ai] && bVSI[aj])
251 /* Store forward direction */
255 srenew(at2vc[ai].aj, nr+10);
257 at2vc[ai].aj[nr] = aj;
259 /* Store backward direction */
263 srenew(at2vc[aj].aj, nr+10);
265 at2vc[aj].aj[nr] = ai;
276 static void done_at2vsitecon(int natoms, at2vsitecon_t *at2vc)
280 for (i = 0; i < natoms; i++)
291 static void print_bad(FILE *fp,
292 int nrbond, t_mybonded *bonds,
293 int nrang, t_mybonded *angles,
294 int nridih, t_mybonded *idihs )
300 fprintf(fp, "bonds:");
301 for (i = 0; i < nrbond; i++)
303 fprintf(fp, " %d-%d (%g)",
304 bonds[i].ai()+1, bonds[i].aj()+1, bonds[i].c);
310 fprintf(fp, "angles:");
311 for (i = 0; i < nrang; i++)
313 fprintf(fp, " %d-%d-%d (%g)",
314 angles[i].ai()+1, angles[i].aj()+1,
315 angles[i].ak()+1, angles[i].c);
321 fprintf(fp, "idihs:");
322 for (i = 0; i < nridih; i++)
324 fprintf(fp, " %d-%d-%d-%d (%g)",
325 idihs[i].ai()+1, idihs[i].aj()+1,
326 idihs[i].ak()+1, idihs[i].al()+1, idihs[i].c);
332 static void print_param(FILE *fp, int ftype, int i, t_param *param)
335 static int prev_ftype = NOTSET;
336 static int prev_i = NOTSET;
339 if ( (ftype != prev_ftype) || (i != prev_i) )
345 fprintf(fp, "(%d) plist[%s].param[%d]",
346 pass, interaction_function[ftype].name, i);
347 for (j = 0; j < NRFP(ftype); j++)
349 fprintf(fp, ".c[%d]=%g ", j, param->c[j]);
355 static real get_bond_length(int nrbond, t_mybonded bonds[],
356 t_iatom ai, t_iatom aj)
362 for (i = 0; i < nrbond && (bondlen == NOTSET); i++)
364 /* check both ways */
365 if ( ( (ai == bonds[i].ai()) && (aj == bonds[i].aj()) ) ||
366 ( (ai == bonds[i].aj()) && (aj == bonds[i].ai()) ) )
368 bondlen = bonds[i].c; /* note: bonds[i].c might be NOTSET */
374 static real get_angle(int nrang, t_mybonded angles[],
375 t_iatom ai, t_iatom aj, t_iatom ak)
381 for (i = 0; i < nrang && (angle == NOTSET); i++)
383 /* check both ways */
384 if ( ( (ai == angles[i].ai()) && (aj == angles[i].aj()) && (ak == angles[i].ak()) ) ||
385 ( (ai == angles[i].ak()) && (aj == angles[i].aj()) && (ak == angles[i].ai()) ) )
387 angle = DEG2RAD*angles[i].c;
393 static char *get_atomtype_name_AB(t_atom *atom, gpp_atomtype_t atype)
397 name = get_atomtype_name(atom->type, atype);
399 /* When using the decoupling option, atom types are changed
400 * to decoupled for the non-bonded interactions, but the virtual
401 * sites constructions should be based on the "normal" interactions.
402 * So we return the state B atom type name if the state A atom
403 * type is the decoupled one. We should actually check for the atom
404 * type number, but that's not passed here. So we check for
405 * the decoupled atom type name. This should not cause trouble
406 * as this code is only used for topologies with v-sites without
407 * parameters generated by pdb2gmx.
409 if (strcmp(name, "decoupled") == 0)
411 name = get_atomtype_name(atom->typeB, atype);
417 static gmx_bool calc_vsite3_param(gpp_atomtype_t atype,
418 t_param *param, t_atoms *at,
419 int nrbond, t_mybonded *bonds,
420 int nrang, t_mybonded *angles )
422 /* i = virtual site | ,k
423 * j = 1st bonded heavy atom | i-j
424 * k,l = 2nd bonded atoms | `l
427 gmx_bool bXH3, bError;
428 real bjk, bjl, a = -1, b = -1;
429 /* check if this is part of a NH3 , NH2-umbrella or CH3 group,
430 * i.e. if atom k and l are dummy masses (MNH* or MCH3*) */
434 for (i = 0; i < 4; i++)
436 fprintf(debug, "atom %d type %s ",
438 get_atomtype_name_AB(&at->atom[param->a[i]], atype));
440 fprintf(debug, "\n");
443 ( (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->ak()], atype), "MNH", 3) == 0) &&
444 (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->al()], atype), "MNH", 3) == 0) ) ||
445 ( (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->ak()], atype), "MCH3", 4) == 0) &&
446 (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->al()], atype), "MCH3", 4) == 0) );
448 bjk = get_bond_length(nrbond, bonds, param->aj(), param->ak());
449 bjl = get_bond_length(nrbond, bonds, param->aj(), param->al());
450 bError = (bjk == NOTSET) || (bjl == NOTSET);
453 /* now we get some XH2/XH3 group specific construction */
454 /* note: we call the heavy atom 'C' and the X atom 'N' */
455 real bMM, bCM, bCN, bNH, aCNH, dH, rH, dM, rM;
458 /* check if bonds from heavy atom (j) to dummy masses (k,l) are equal: */
459 bError = bError || (bjk != bjl);
461 /* the X atom (C or N) in the XH2/XH3 group is the first after the masses: */
462 aN = std::max(param->ak(), param->al())+1;
464 /* get common bonds */
465 bMM = get_bond_length(nrbond, bonds, param->ak(), param->al());
467 bCN = get_bond_length(nrbond, bonds, param->aj(), aN);
468 bError = bError || (bMM == NOTSET) || (bCN == NOTSET);
470 /* calculate common things */
472 dM = std::sqrt( gmx::square(bCM) - gmx::square(rM) );
474 /* are we dealing with the X atom? */
475 if (param->ai() == aN)
477 /* this is trivial */
478 a = b = 0.5 * bCN/dM;
483 /* get other bondlengths and angles: */
484 bNH = get_bond_length(nrbond, bonds, aN, param->ai());
485 aCNH = get_angle (nrang, angles, param->aj(), aN, param->ai());
486 bError = bError || (bNH == NOTSET) || (aCNH == NOTSET);
489 dH = bCN - bNH * std::cos(aCNH);
490 rH = bNH * std::sin(aCNH);
492 a = 0.5 * ( dH/dM + rH/rM );
493 b = 0.5 * ( dH/dM - rH/rM );
498 gmx_fatal(FARGS, "calc_vsite3_param not implemented for the general case "
499 "(atom %d)", param->ai()+1);
507 fprintf(debug, "params for vsite3 %d: %g %g\n",
508 param->ai()+1, param->c0(), param->c1());
514 static gmx_bool calc_vsite3fd_param(t_param *param,
515 int nrbond, t_mybonded *bonds,
516 int nrang, t_mybonded *angles)
518 /* i = virtual site | ,k
519 * j = 1st bonded heavy atom | i-j
520 * k,l = 2nd bonded atoms | `l
524 real bij, bjk, bjl, aijk, aijl, rk, rl;
526 bij = get_bond_length(nrbond, bonds, param->ai(), param->aj());
527 bjk = get_bond_length(nrbond, bonds, param->aj(), param->ak());
528 bjl = get_bond_length(nrbond, bonds, param->aj(), param->al());
529 aijk = get_angle (nrang, angles, param->ai(), param->aj(), param->ak());
530 aijl = get_angle (nrang, angles, param->ai(), param->aj(), param->al());
531 bError = (bij == NOTSET) || (bjk == NOTSET) || (bjl == NOTSET) ||
532 (aijk == NOTSET) || (aijl == NOTSET);
534 rk = bjk * std::sin(aijk);
535 rl = bjl * std::sin(aijl);
536 param->c0() = rk / (rk + rl);
537 param->c1() = -bij; /* 'bond'-length for fixed distance vsite */
541 fprintf(debug, "params for vsite3fd %d: %g %g\n",
542 param->ai()+1, param->c0(), param->c1());
547 static gmx_bool calc_vsite3fad_param(t_param *param,
548 int nrbond, t_mybonded *bonds,
549 int nrang, t_mybonded *angles)
551 /* i = virtual site |
552 * j = 1st bonded heavy atom | i-j
553 * k = 2nd bonded heavy atom | `k-l
554 * l = 3d bonded heavy atom |
557 gmx_bool bSwapParity, bError;
560 bSwapParity = ( param->c1() == -1 );
562 bij = get_bond_length(nrbond, bonds, param->ai(), param->aj());
563 aijk = get_angle (nrang, angles, param->ai(), param->aj(), param->ak());
564 bError = (bij == NOTSET) || (aijk == NOTSET);
566 param->c1() = bij; /* 'bond'-length for fixed distance vsite */
567 param->c0() = RAD2DEG*aijk; /* 'bond'-angle for fixed angle vsite */
571 param->c0() = 360 - param->c0();
576 fprintf(debug, "params for vsite3fad %d: %g %g\n",
577 param->ai()+1, param->c0(), param->c1());
582 static gmx_bool calc_vsite3out_param(gpp_atomtype_t atype,
583 t_param *param, t_atoms *at,
584 int nrbond, t_mybonded *bonds,
585 int nrang, t_mybonded *angles)
587 /* i = virtual site | ,k
588 * j = 1st bonded heavy atom | i-j
589 * k,l = 2nd bonded atoms | `l
590 * NOTE: i is out of the j-k-l plane!
593 gmx_bool bXH3, bError, bSwapParity;
594 real bij, bjk, bjl, aijk, aijl, akjl, pijk, pijl, a, b, c;
596 /* check if this is part of a NH2-umbrella, NH3 or CH3 group,
597 * i.e. if atom k and l are dummy masses (MNH* or MCH3*) */
601 for (i = 0; i < 4; i++)
603 fprintf(debug, "atom %d type %s ",
604 param->a[i]+1, get_atomtype_name_AB(&at->atom[param->a[i]], atype));
606 fprintf(debug, "\n");
609 ( (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->ak()], atype), "MNH", 3) == 0) &&
610 (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->al()], atype), "MNH", 3) == 0) ) ||
611 ( (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->ak()], atype), "MCH3", 4) == 0) &&
612 (gmx_strncasecmp(get_atomtype_name_AB(&at->atom[param->al()], atype), "MCH3", 4) == 0) );
614 /* check if construction parity must be swapped */
615 bSwapParity = ( param->c1() == -1 );
617 bjk = get_bond_length(nrbond, bonds, param->aj(), param->ak());
618 bjl = get_bond_length(nrbond, bonds, param->aj(), param->al());
619 bError = (bjk == NOTSET) || (bjl == NOTSET);
622 /* now we get some XH3 group specific construction */
623 /* note: we call the heavy atom 'C' and the X atom 'N' */
624 real bMM, bCM, bCN, bNH, aCNH, dH, rH, rHx, rHy, dM, rM;
627 /* check if bonds from heavy atom (j) to dummy masses (k,l) are equal: */
628 bError = bError || (bjk != bjl);
630 /* the X atom (C or N) in the XH3 group is the first after the masses: */
631 aN = std::max(param->ak(), param->al())+1;
633 /* get all bondlengths and angles: */
634 bMM = get_bond_length(nrbond, bonds, param->ak(), param->al());
636 bCN = get_bond_length(nrbond, bonds, param->aj(), aN);
637 bNH = get_bond_length(nrbond, bonds, aN, param->ai());
638 aCNH = get_angle (nrang, angles, param->aj(), aN, param->ai());
640 (bMM == NOTSET) || (bCN == NOTSET) || (bNH == NOTSET) || (aCNH == NOTSET);
643 dH = bCN - bNH * std::cos(aCNH);
644 rH = bNH * std::sin(aCNH);
645 /* we assume the H's are symmetrically distributed */
646 rHx = rH*std::cos(DEG2RAD*30);
647 rHy = rH*std::sin(DEG2RAD*30);
649 dM = std::sqrt( gmx::square(bCM) - gmx::square(rM) );
650 a = 0.5*( (dH/dM) - (rHy/rM) );
651 b = 0.5*( (dH/dM) + (rHy/rM) );
657 /* this is the general construction */
659 bij = get_bond_length(nrbond, bonds, param->ai(), param->aj());
660 aijk = get_angle (nrang, angles, param->ai(), param->aj(), param->ak());
661 aijl = get_angle (nrang, angles, param->ai(), param->aj(), param->al());
662 akjl = get_angle (nrang, angles, param->ak(), param->aj(), param->al());
664 (bij == NOTSET) || (aijk == NOTSET) || (aijl == NOTSET) || (akjl == NOTSET);
666 pijk = std::cos(aijk)*bij;
667 pijl = std::cos(aijl)*bij;
668 a = ( pijk + (pijk*std::cos(akjl)-pijl) * std::cos(akjl) / gmx::square(std::sin(akjl)) ) / bjk;
669 b = ( pijl + (pijl*std::cos(akjl)-pijk) * std::cos(akjl) / gmx::square(std::sin(akjl)) ) / bjl;
670 c = -std::sqrt( gmx::square(bij) -
671 ( gmx::square(pijk) - 2*pijk*pijl*std::cos(akjl) + gmx::square(pijl) )
672 / gmx::square(std::sin(akjl)) )
673 / ( bjk*bjl*std::sin(akjl) );
688 fprintf(debug, "params for vsite3out %d: %g %g %g\n",
689 param->ai()+1, param->c0(), param->c1(), param->c2());
694 static gmx_bool calc_vsite4fd_param(t_param *param,
695 int nrbond, t_mybonded *bonds,
696 int nrang, t_mybonded *angles)
698 /* i = virtual site | ,k
699 * j = 1st bonded heavy atom | i-j-m
700 * k,l,m = 2nd bonded atoms | `l
704 real bij, bjk, bjl, bjm, aijk, aijl, aijm, akjm, akjl;
705 real pk, pl, pm, cosakl, cosakm, sinakl, sinakm, cl, cm;
707 bij = get_bond_length(nrbond, bonds, param->ai(), param->aj());
708 bjk = get_bond_length(nrbond, bonds, param->aj(), param->ak());
709 bjl = get_bond_length(nrbond, bonds, param->aj(), param->al());
710 bjm = get_bond_length(nrbond, bonds, param->aj(), param->am());
711 aijk = get_angle (nrang, angles, param->ai(), param->aj(), param->ak());
712 aijl = get_angle (nrang, angles, param->ai(), param->aj(), param->al());
713 aijm = get_angle (nrang, angles, param->ai(), param->aj(), param->am());
714 akjm = get_angle (nrang, angles, param->ak(), param->aj(), param->am());
715 akjl = get_angle (nrang, angles, param->ak(), param->aj(), param->al());
716 bError = (bij == NOTSET) || (bjk == NOTSET) || (bjl == NOTSET) || (bjm == NOTSET) ||
717 (aijk == NOTSET) || (aijl == NOTSET) || (aijm == NOTSET) || (akjm == NOTSET) ||
722 pk = bjk*std::sin(aijk);
723 pl = bjl*std::sin(aijl);
724 pm = bjm*std::sin(aijm);
725 cosakl = (std::cos(akjl) - std::cos(aijk)*std::cos(aijl)) / (std::sin(aijk)*std::sin(aijl));
726 cosakm = (std::cos(akjm) - std::cos(aijk)*std::cos(aijm)) / (std::sin(aijk)*std::sin(aijm));
727 if (cosakl < -1 || cosakl > 1 || cosakm < -1 || cosakm > 1)
729 fprintf(stderr, "virtual site %d: angle ijk = %f, angle ijl = %f, angle ijm = %f\n",
730 param->ai()+1, RAD2DEG*aijk, RAD2DEG*aijl, RAD2DEG*aijm);
731 gmx_fatal(FARGS, "invalid construction in calc_vsite4fd for atom %d: "
732 "cosakl=%f, cosakm=%f\n", param->ai()+1, cosakl, cosakm);
734 sinakl = std::sqrt(1-gmx::square(cosakl));
735 sinakm = std::sqrt(1-gmx::square(cosakm));
737 /* note: there is a '+' because of the way the sines are calculated */
738 cl = -pk / ( pl*cosakl - pk + pl*sinakl*(pm*cosakm-pk)/(pm*sinakm) );
739 cm = -pk / ( pm*cosakm - pk + pm*sinakm*(pl*cosakl-pk)/(pl*sinakl) );
746 fprintf(debug, "params for vsite4fd %d: %g %g %g\n",
747 param->ai()+1, param->c0(), param->c1(), param->c2());
756 calc_vsite4fdn_param(t_param *param,
757 int nrbond, t_mybonded *bonds,
758 int nrang, t_mybonded *angles)
760 /* i = virtual site | ,k
761 * j = 1st bonded heavy atom | i-j-m
762 * k,l,m = 2nd bonded atoms | `l
766 real bij, bjk, bjl, bjm, aijk, aijl, aijm;
767 real pk, pl, pm, a, b;
769 bij = get_bond_length(nrbond, bonds, param->ai(), param->aj());
770 bjk = get_bond_length(nrbond, bonds, param->aj(), param->ak());
771 bjl = get_bond_length(nrbond, bonds, param->aj(), param->al());
772 bjm = get_bond_length(nrbond, bonds, param->aj(), param->am());
773 aijk = get_angle (nrang, angles, param->ai(), param->aj(), param->ak());
774 aijl = get_angle (nrang, angles, param->ai(), param->aj(), param->al());
775 aijm = get_angle (nrang, angles, param->ai(), param->aj(), param->am());
777 bError = (bij == NOTSET) || (bjk == NOTSET) || (bjl == NOTSET) || (bjm == NOTSET) ||
778 (aijk == NOTSET) || (aijl == NOTSET) || (aijm == NOTSET);
783 /* Calculate component of bond j-k along the direction i-j */
784 pk = -bjk*std::cos(aijk);
786 /* Calculate component of bond j-l along the direction i-j */
787 pl = -bjl*std::cos(aijl);
789 /* Calculate component of bond j-m along the direction i-j */
790 pm = -bjm*std::cos(aijm);
792 if (fabs(pl) < 1000*GMX_REAL_MIN || fabs(pm) < 1000*GMX_REAL_MIN)
794 fprintf(stderr, "virtual site %d: angle ijk = %f, angle ijl = %f, angle ijm = %f\n",
795 param->ai()+1, RAD2DEG*aijk, RAD2DEG*aijl, RAD2DEG*aijm);
796 gmx_fatal(FARGS, "invalid construction in calc_vsite4fdn for atom %d: "
797 "pl=%f, pm=%f\n", param->ai()+1, pl, pm);
809 fprintf(debug, "params for vsite4fdn %d: %g %g %g\n",
810 param->ai()+1, param->c0(), param->c1(), param->c2());
819 int set_vsites(gmx_bool bVerbose, t_atoms *atoms, gpp_atomtype_t atype,
823 int nvsite, nrbond, nrang, nridih, nrset;
824 gmx_bool bFirst, bSet, bERROR;
825 at2vsitebond_t *at2vb;
834 fprintf(debug, "\nCalculating parameters for virtual sites\n");
837 /* Make a reverse list to avoid ninteractions^2 operations */
838 at2vb = make_at2vsitebond(atoms->nr, plist);
840 for (ftype = 0; (ftype < F_NRE); ftype++)
842 if (interaction_function[ftype].flags & IF_VSITE)
844 nvsite += plist[ftype].nr;
846 if (ftype == F_VSITEN)
848 /* We don't calculate parameters for VSITEN */
853 for (i = 0; (i < plist[ftype].nr); i++)
855 /* check if all parameters are set */
857 for (j = 0; j < NRFP(ftype) && bSet; j++)
859 bSet = plist[ftype].param[i].c[j] != NOTSET;
864 fprintf(debug, "bSet=%s ", gmx::boolToString(bSet));
865 print_param(debug, ftype, i, &plist[ftype].param[i]);
869 if (bVerbose && bFirst)
871 fprintf(stderr, "Calculating parameters for virtual sites\n");
875 nrbond = nrang = nridih = 0;
880 /* now set the vsite parameters: */
881 get_bondeds(NRAL(ftype), plist[ftype].param[i].a, at2vb,
882 &nrbond, &bonds, &nrang, &angles, &nridih, &idihs);
885 fprintf(debug, "Found %d bonds, %d angles and %d idihs "
886 "for virtual site %d (%s)\n", nrbond, nrang, nridih,
887 plist[ftype].param[i].ai()+1,
888 interaction_function[ftype].longname);
889 print_bad(debug, nrbond, bonds, nrang, angles, nridih, idihs);
895 calc_vsite3_param(atype, &(plist[ftype].param[i]), atoms,
896 nrbond, bonds, nrang, angles);
900 calc_vsite3fd_param(&(plist[ftype].param[i]),
901 nrbond, bonds, nrang, angles);
905 calc_vsite3fad_param(&(plist[ftype].param[i]),
906 nrbond, bonds, nrang, angles);
910 calc_vsite3out_param(atype, &(plist[ftype].param[i]), atoms,
911 nrbond, bonds, nrang, angles);
915 calc_vsite4fd_param(&(plist[ftype].param[i]),
916 nrbond, bonds, nrang, angles);
920 calc_vsite4fdn_param(&(plist[ftype].param[i]),
921 nrbond, bonds, nrang, angles);
924 gmx_fatal(FARGS, "Automatic parameter generation not supported "
926 interaction_function[ftype].longname,
927 plist[ftype].param[i].ai()+1);
932 gmx_fatal(FARGS, "Automatic parameter generation not supported "
933 "for %s atom %d for this bonding configuration",
934 interaction_function[ftype].longname,
935 plist[ftype].param[i].ai()+1);
942 if (debug && plist[ftype].nr)
944 fprintf(stderr, "Calculated parameters for %d out of %d %s atoms\n",
945 nrset, plist[ftype].nr, interaction_function[ftype].longname);
950 done_at2vsitebond(atoms->nr, at2vb);
955 void set_vsites_ptype(gmx_bool bVerbose, gmx_moltype_t *molt)
964 fprintf(stderr, "Setting particle type to V for virtual sites\n");
968 fprintf(stderr, "checking %d functypes\n", F_NRE);
970 for (ftype = 0; ftype < F_NRE; ftype++)
972 il = &molt->ilist[ftype];
973 if (interaction_function[ftype].flags & IF_VSITE)
975 nra = interaction_function[ftype].nratoms;
981 fprintf(stderr, "doing %d %s virtual sites\n",
982 (nrd / (nra+1)), interaction_function[ftype].longname);
985 for (i = 0; (i < nrd); )
987 /* The virtual site */
989 molt->atoms.atom[avsite].ptype = eptVSite;
1003 static void check_vsite_constraints(t_params *plist,
1004 int cftype, int vsite_type[])
1011 ps = &(plist[cftype]);
1012 for (i = 0; (i < ps->nr); i++)
1014 for (k = 0; k < 2; k++)
1016 atom = ps->param[i].a[k];
1017 if (vsite_type[atom] != NOTSET)
1019 fprintf(stderr, "ERROR: Cannot have constraint (%d-%d) with virtual site (%d)\n",
1020 ps->param[i].ai()+1, ps->param[i].aj()+1, atom+1);
1027 gmx_fatal(FARGS, "There were %d virtual sites involved in constraints", n);
1031 static void clean_vsite_bonds(t_params *plist, t_pindex pindex[],
1032 int cftype, int vsite_type[])
1034 int ftype, i, j, k, m, n, nvsite, nOut, kept_i;
1035 int nconverted, nremoved;
1036 int atom, oatom, at1, at2;
1037 gmx_bool bKeep, bRemove, bUsed, bPresent, bThisFD, bThisOUT, bAllFD, bFirstTwo;
1040 if (cftype == F_CONNBONDS)
1045 ps = &(plist[cftype]);
1050 for (i = 0; (i < ps->nr); i++) /* for all bonds in the plist */
1053 const int *first_atoms = nullptr;
1058 /* check if all virtual sites are constructed from the same atoms */
1062 fprintf(debug, "constr %d %d:", ps->param[i].ai()+1, ps->param[i].aj()+1);
1064 for (k = 0; (k < 2) && !bKeep && !bRemove; k++)
1066 /* for all atoms in the bond */
1067 atom = ps->param[i].a[k];
1068 if (vsite_type[atom] != NOTSET && vsite_type[atom] != F_VSITEN)
1071 bThisFD = ( (pindex[atom].ftype == F_VSITE3FD ) ||
1072 (pindex[atom].ftype == F_VSITE3FAD) ||
1073 (pindex[atom].ftype == F_VSITE4FD ) ||
1074 (pindex[atom].ftype == F_VSITE4FDN ) );
1075 bThisOUT = ( (pindex[atom].ftype == F_VSITE3OUT) &&
1076 (interaction_function[cftype].flags & IF_CONSTRAINT) );
1077 bAllFD = bAllFD && bThisFD;
1078 if (bThisFD || bThisOUT)
1082 fprintf(debug, " %s", bThisOUT ? "out" : "fd");
1084 oatom = ps->param[i].a[1-k]; /* the other atom */
1085 if (vsite_type[oatom] == NOTSET &&
1086 oatom == plist[pindex[atom].ftype].param[pindex[atom].parnr].aj())
1088 /* if the other atom isn't a vsite, and it is AI */
1096 fprintf(debug, " D-AI");
1102 /* TODO This fragment, and corresponding logic in
1103 clean_vsite_angles and clean_vsite_dihs should
1104 be refactored into a common function */
1107 /* if this is the first vsite we encounter then
1108 store construction atoms */
1109 /* TODO This would be nicer to implement with
1110 a C++ "vector view" class" with an
1111 STL-container-like interface. */
1112 vsnral = NRAL(pindex[atom].ftype) - 1;
1113 first_atoms = plist[pindex[atom].ftype].param[pindex[atom].parnr].a + 1;
1117 GMX_ASSERT(vsnral != 0, "nvsite > 1 must have vsnral != 0");
1118 GMX_ASSERT(first_atoms != NULL, "nvsite > 1 must have first_atoms != NULL");
1119 /* if it is not the first then
1120 check if this vsite is constructed from the same atoms */
1121 if (vsnral == NRAL(pindex[atom].ftype)-1)
1123 for (m = 0; (m < vsnral) && !bKeep; m++)
1128 atoms = plist[pindex[atom].ftype].param[pindex[atom].parnr].a + 1;
1129 for (n = 0; (n < vsnral) && !bPresent; n++)
1131 if (atoms[m] == first_atoms[n])
1141 fprintf(debug, " !present");
1151 fprintf(debug, " !same#at");
1165 /* if we have no virtual sites in this bond, keep it */
1170 fprintf(debug, " no vsite");
1175 /* TODO This loop and the corresponding loop in
1176 check_vsite_angles should be refactored into a common
1178 /* check if all non-vsite atoms are used in construction: */
1180 for (k = 0; (k < 2) && !bKeep; k++) /* for all atoms in the bond */
1182 atom = ps->param[i].a[k];
1183 if (vsite_type[atom] == NOTSET)
1186 for (m = 0; (m < vsnral) && !bUsed; m++)
1188 GMX_ASSERT(first_atoms != NULL, "If we've seen a vsite before, we know what its first atom index was");
1190 if (atom == first_atoms[m])
1193 bFirstTwo = bFirstTwo && m < 2;
1201 fprintf(debug, " !used");
1207 if (!( bAllFD && bFirstTwo ) )
1209 /* Two atom bonded interactions include constraints.
1210 * We need to remove constraints between vsite pairs that have
1211 * a fixed distance due to being constructed from the same
1212 * atoms, since this can be numerically unstable.
1214 for (m = 0; m < vsnral && !bKeep; m++) /* all constr. atoms */
1216 at1 = first_atoms[m];
1217 at2 = first_atoms[(m+1) % vsnral];
1219 for (ftype = 0; ftype < F_NRE; ftype++)
1221 if (interaction_function[ftype].flags & IF_CONSTRAINT)
1223 for (j = 0; (j < plist[ftype].nr) && !bPresent; j++)
1225 /* all constraints until one matches */
1226 bPresent = ( ( (plist[ftype].param[j].ai() == at1) &&
1227 (plist[ftype].param[j].aj() == at2) ) ||
1228 ( (plist[ftype].param[j].ai() == at2) &&
1229 (plist[ftype].param[j].aj() == at1) ) );
1238 fprintf(debug, " !bonded");
1249 fprintf(debug, " keeping");
1251 /* now copy the bond to the new array */
1252 ps->param[kept_i] = ps->param[i];
1255 else if (IS_CHEMBOND(cftype))
1257 srenew(plist[F_CONNBONDS].param, plist[F_CONNBONDS].nr+1);
1258 plist[F_CONNBONDS].param[plist[F_CONNBONDS].nr] = ps->param[i];
1259 plist[F_CONNBONDS].nr++;
1268 fprintf(debug, "\n");
1274 fprintf(stderr, "Removed %4d %15ss with virtual sites, %5d left\n",
1275 nremoved, interaction_function[cftype].longname, kept_i);
1279 fprintf(stderr, "Converted %4d %15ss with virtual sites to connections, %5d left\n",
1280 nconverted, interaction_function[cftype].longname, kept_i);
1284 fprintf(stderr, "Warning: removed %d %ss with vsite with %s construction\n"
1285 " This vsite construction does not guarantee constant "
1287 " If the constructions were generated by pdb2gmx ignore "
1289 nOut, interaction_function[cftype].longname,
1290 interaction_function[F_VSITE3OUT].longname );
1295 static void clean_vsite_angles(t_params *plist, t_pindex pindex[],
1296 int cftype, int vsite_type[],
1297 at2vsitecon_t *at2vc)
1299 int i, j, k, m, n, nvsite, kept_i;
1301 gmx_bool bKeep, bUsed, bPresent, bAll3FAD, bFirstTwo;
1304 ps = &(plist[cftype]);
1306 for (i = 0; (i < ps->nr); i++) /* for all angles in the plist */
1309 const int *first_atoms = nullptr;
1313 /* check if all virtual sites are constructed from the same atoms */
1315 for (k = 0; (k < 3) && !bKeep; k++) /* for all atoms in the angle */
1317 atom = ps->param[i].a[k];
1318 if (vsite_type[atom] != NOTSET && vsite_type[atom] != F_VSITEN)
1321 bAll3FAD = bAll3FAD && (pindex[atom].ftype == F_VSITE3FAD);
1324 /* store construction atoms of first vsite */
1325 vsnral = NRAL(pindex[atom].ftype) - 1;
1326 first_atoms = plist[pindex[atom].ftype].param[pindex[atom].parnr].a + 1;
1330 GMX_ASSERT(vsnral != 0, "If we've seen a vsite before, we know how many constructing atoms it had");
1331 GMX_ASSERT(first_atoms != NULL, "If we've seen a vsite before, we know what its first atom index was");
1332 /* check if this vsite is constructed from the same atoms */
1333 if (vsnral == NRAL(pindex[atom].ftype)-1)
1335 for (m = 0; (m < vsnral) && !bKeep; m++)
1340 atoms = plist[pindex[atom].ftype].param[pindex[atom].parnr].a + 1;
1341 for (n = 0; (n < vsnral) && !bPresent; n++)
1343 if (atoms[m] == first_atoms[n])
1362 /* keep all angles with no virtual sites in them or
1363 with virtual sites with more than 3 constr. atoms */
1364 if (nvsite == 0 && vsnral > 3)
1369 /* check if all non-vsite atoms are used in construction: */
1371 for (k = 0; (k < 3) && !bKeep; k++) /* for all atoms in the angle */
1373 atom = ps->param[i].a[k];
1374 if (vsite_type[atom] == NOTSET)
1377 for (m = 0; (m < vsnral) && !bUsed; m++)
1379 GMX_ASSERT(first_atoms != NULL, "If we've seen a vsite before, we know what its first atom index was");
1381 if (atom == first_atoms[m])
1384 bFirstTwo = bFirstTwo && m < 2;
1394 if (!( bAll3FAD && bFirstTwo ) )
1396 /* check if all constructing atoms are constrained together */
1397 for (m = 0; m < vsnral && !bKeep; m++) /* all constr. atoms */
1399 at1 = first_atoms[m];
1400 at2 = first_atoms[(m+1) % vsnral];
1402 for (j = 0; j < at2vc[at1].nr; j++)
1404 if (at2vc[at1].aj[j] == at2)
1418 /* now copy the angle to the new array */
1419 ps->param[kept_i] = ps->param[i];
1424 if (ps->nr != kept_i)
1426 fprintf(stderr, "Removed %4d %15ss with virtual sites, %5d left\n",
1427 ps->nr-kept_i, interaction_function[cftype].longname, kept_i);
1432 static void clean_vsite_dihs(t_params *plist, t_pindex pindex[],
1433 int cftype, int vsite_type[])
1438 ps = &(plist[cftype]);
1441 for (i = 0; (i < ps->nr); i++) /* for all dihedrals in the plist */
1443 int k, m, n, nvsite;
1445 const int *first_atoms = nullptr;
1447 gmx_bool bKeep, bUsed, bPresent;
1451 /* check if all virtual sites are constructed from the same atoms */
1453 for (k = 0; (k < 4) && !bKeep; k++) /* for all atoms in the dihedral */
1455 atom = ps->param[i].a[k];
1456 if (vsite_type[atom] != NOTSET && vsite_type[atom] != F_VSITEN)
1460 /* store construction atoms of first vsite */
1461 vsnral = NRAL(pindex[atom].ftype) - 1;
1462 first_atoms = plist[pindex[atom].ftype].param[pindex[atom].parnr].a + 1;
1465 fprintf(debug, "dih w. vsite: %d %d %d %d\n",
1466 ps->param[i].ai()+1, ps->param[i].aj()+1,
1467 ps->param[i].ak()+1, ps->param[i].al()+1);
1468 fprintf(debug, "vsite %d from: %d %d %d\n",
1469 atom+1, first_atoms[0]+1, first_atoms[1]+1, first_atoms[2]+1);
1474 GMX_ASSERT(vsnral != 0, "If we've seen a vsite before, we know how many constructing atoms it had");
1475 GMX_ASSERT(first_atoms != NULL, "If we've seen a vsite before, we know what its first atom index was");
1476 /* check if this vsite is constructed from the same atoms */
1477 if (vsnral == NRAL(pindex[atom].ftype)-1)
1479 for (m = 0; (m < vsnral) && !bKeep; m++)
1484 atoms = plist[pindex[atom].ftype].param[pindex[atom].parnr].a + 1;
1485 for (n = 0; (n < vsnral) && !bPresent; n++)
1487 if (atoms[m] == first_atoms[n])
1499 /* TODO clean_site_bonds and _angles do this increment
1500 at the top of the loop. Refactor this for
1506 /* keep all dihedrals with no virtual sites in them */
1512 /* check if all atoms in dihedral are either virtual sites, or used in
1513 construction of virtual sites. If so, keep it, if not throw away: */
1514 for (k = 0; (k < 4) && !bKeep; k++) /* for all atoms in the dihedral */
1516 GMX_ASSERT(vsnral != 0, "If we've seen a vsite before, we know how many constructing atoms it had");
1517 GMX_ASSERT(first_atoms != NULL, "If we've seen a vsite before, we know what its first atom index was");
1518 atom = ps->param[i].a[k];
1519 if (vsite_type[atom] == NOTSET)
1521 /* vsnral will be set here, we don't get here with nvsite==0 */
1523 for (m = 0; (m < vsnral) && !bUsed; m++)
1525 if (atom == first_atoms[m])
1535 fprintf(debug, "unused atom in dih: %d\n", atom+1);
1543 ps->param[kept_i] = ps->param[i];
1548 if (ps->nr != kept_i)
1550 fprintf(stderr, "Removed %4d %15ss with virtual sites, %5d left\n",
1551 ps->nr-kept_i, interaction_function[cftype].longname, kept_i);
1556 void clean_vsite_bondeds(t_params *plist, int natoms, gmx_bool bRmVSiteBds)
1558 int i, k, nvsite, ftype, vsite, parnr;
1561 at2vsitecon_t *at2vc;
1563 pindex = nullptr; /* avoid warnings */
1564 /* make vsite_type array */
1565 snew(vsite_type, natoms);
1566 for (i = 0; i < natoms; i++)
1568 vsite_type[i] = NOTSET;
1571 for (ftype = 0; ftype < F_NRE; ftype++)
1573 if (interaction_function[ftype].flags & IF_VSITE)
1575 nvsite += plist[ftype].nr;
1577 while (i < plist[ftype].nr)
1579 vsite = plist[ftype].param[i].ai();
1580 if (vsite_type[vsite] == NOTSET)
1582 vsite_type[vsite] = ftype;
1586 gmx_fatal(FARGS, "multiple vsite constructions for atom %d", vsite+1);
1588 if (ftype == F_VSITEN)
1590 while (i < plist[ftype].nr && plist[ftype].param[i].ai() == vsite)
1603 /* the rest only if we have virtual sites: */
1606 fprintf(stderr, "Cleaning up constraints %swith virtual sites\n",
1607 bRmVSiteBds ? "and constant bonded interactions " : "");
1609 /* Make a reverse list to avoid ninteractions^2 operations */
1610 at2vc = make_at2vsitecon(natoms, plist);
1612 snew(pindex, natoms);
1613 for (ftype = 0; ftype < F_NRE; ftype++)
1615 /* Here we skip VSITEN. In neary all practical use cases this
1616 * is not an issue, since VSITEN is intended for constructing
1617 * additional interaction sites, not for replacing normal atoms
1618 * with bonded interactions. Thus we do not expect constant
1619 * bonded interactions. If VSITEN does get used with constant
1620 * bonded interactions, these are not removed which only leads
1621 * to very minor extra computation and constant energy.
1622 * The only problematic case is onstraints between VSITEN
1623 * constructions with fixed distance (which is anyhow useless).
1624 * This will generate a fatal error in check_vsite_constraints.
1626 if ((interaction_function[ftype].flags & IF_VSITE) &&
1629 for (parnr = 0; (parnr < plist[ftype].nr); parnr++)
1631 k = plist[ftype].param[parnr].ai();
1632 pindex[k].ftype = ftype;
1633 pindex[k].parnr = parnr;
1640 for (i = 0; i < natoms; i++)
1642 fprintf(debug, "atom %d vsite_type %s\n", i,
1643 vsite_type[i] == NOTSET ? "NOTSET" :
1644 interaction_function[vsite_type[i]].name);
1648 /* remove interactions that include virtual sites */
1649 for (ftype = 0; ftype < F_NRE; ftype++)
1651 if ( ( ( interaction_function[ftype].flags & IF_BOND ) && bRmVSiteBds ) ||
1652 ( interaction_function[ftype].flags & IF_CONSTRAINT ) )
1654 if (interaction_function[ftype].flags & (IF_BTYPE | IF_CONSTRAINT) )
1656 clean_vsite_bonds (plist, pindex, ftype, vsite_type);
1658 else if (interaction_function[ftype].flags & IF_ATYPE)
1660 clean_vsite_angles(plist, pindex, ftype, vsite_type, at2vc);
1662 else if ( (ftype == F_PDIHS) || (ftype == F_IDIHS) )
1664 clean_vsite_dihs (plist, pindex, ftype, vsite_type);
1668 /* check that no remaining constraints include virtual sites */
1669 for (ftype = 0; ftype < F_NRE; ftype++)
1671 if (interaction_function[ftype].flags & IF_CONSTRAINT)
1673 check_vsite_constraints(plist, ftype, vsite_type);
1677 done_at2vsitecon(natoms, at2vc);