1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
13 * Copyright (c) 2001-2004, The GROMACS development team,
14 * check out http://www.gromacs.org for more information.
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
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19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
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26 * files - if they are missing, get the official version at www.gromacs.org.
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29 * the papers on the package - you can find them in the top README file.
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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
41 #include <sys/types.h>
58 #include "gmx_fatal.h"
60 #include "vsite_parm.h"
66 #include "gpp_nextnb.h"
70 #include "gpp_bond_atomtype.h"
73 #define CPPMARK '#' /* mark from cpp */
74 #define OPENDIR '[' /* starting sign for directive */
75 #define CLOSEDIR ']' /* ending sign for directive */
78 printf("line: %d, maxavail: %d\n",__LINE__,maxavail()); \
81 static void free_nbparam(t_nbparam **param,int nr)
90 static int copy_nbparams(t_nbparam **param,int ftype,t_params *plist,int nr)
100 if (param[i][j].bSet) {
101 for(f=0; f<nrfp; f++) {
102 plist->param[nr*i+j].c[f] = param[i][j].c[f];
103 plist->param[nr*j+i].c[f] = param[i][j].c[f];
111 static void gen_pairs(t_params *nbs,t_params *pairs,real fudge, int comb, bool bVerbose)
113 int i,j,ntp,nrfp,nrfpA,nrfpB,nnn;
118 nrfpA = interaction_function[F_LJ14].nrfpA;
119 nrfpB = interaction_function[F_LJ14].nrfpB;
122 if ((nrfp != nrfpA) || (nrfpA != nrfpB))
123 gmx_incons("Number of force parameters in gen_pairs wrong");
125 fprintf(stderr,"Generating 1-4 interactions: fudge = %g\n",fudge);
127 fprintf(debug,"Fudge factor for 1-4 interactions: %g\n",fudge);
128 fprintf(debug,"Holy Cow! there are %d types\n",ntp);
130 snew(pairs->param,pairs->nr);
131 for(i=0; (i<ntp); i++) {
133 pairs->param[i].a[0] = i / nnn;
134 pairs->param[i].a[1] = i % nnn;
135 /* Copy normal and FEP parameters and multiply by fudge factor */
139 for(j=0; (j<nrfp); j++) {
140 /* If we are using sigma/epsilon values, only the epsilon values
141 * should be scaled, but not sigma.
142 * The sigma values have even indices 0,2, etc.
144 if ((comb == eCOMB_ARITHMETIC || comb == eCOMB_GEOM_SIG_EPS) && (j%2==0))
149 pairs->param[i].c[j]=scaling*nbs->param[i].c[j];
150 pairs->param[i].c[nrfp+j]=scaling*nbs->param[i].c[j];
155 double check_mol(gmx_mtop_t *mtop,warninp_t wi)
163 /* Check mass and charge */
166 for(mb=0; mb<mtop->nmoltype; mb++) {
167 atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
168 nmol = mtop->molblock[mb].nmol;
169 for (i=0; (i<atoms->nr); i++) {
170 q += nmol*atoms->atom[i].q;
171 m = atoms->atom[i].m;
172 pt = atoms->atom[i].ptype;
173 /* If the particle is an atom or a nucleus it must have a mass,
174 * else, if it is a shell, a vsite or a bondshell it can have mass zero
176 if ((m <= 0.0) && ((pt == eptAtom) || (pt == eptNucleus))) {
177 ri = atoms->atom[i].resind;
178 sprintf(buf,"atom %s (Res %s-%d) has mass %g\n",
179 *(atoms->atomname[i]),
180 *(atoms->resinfo[ri].name),
181 atoms->resinfo[ri].nr,
183 warning_error(wi,buf);
185 if ((m!=0) && (pt == eptVSite)) {
186 ri = atoms->atom[i].resind;
187 sprintf(buf,"virtual site %s (Res %s-%d) has non-zero mass %g\n"
188 " Check your topology.\n",
189 *(atoms->atomname[i]),
190 *(atoms->resinfo[ri].name),
191 atoms->resinfo[ri].nr,
193 warning_error(wi,buf);
194 /* The following statements make LINCS break! */
195 /* atoms->atom[i].m=0; */
202 static void sum_q(t_atoms *atoms,int n,double *qt,double *qBt)
210 for (i=0; i<atoms->nr; i++)
212 qmolA += atoms->atom[i].q;
213 qmolB += atoms->atom[i].qB;
215 /* Unfortunately an absolute comparison,
216 * but this avoids unnecessary warnings and gmx-users mails.
218 if (fabs(qmolA) >= 1e-6 || fabs(qmolB) >= 1e-6)
225 static void get_nbparm(char *nb_str,char *comb_str,int *nb,int *comb,
229 char warn_buf[STRLEN];
232 for(i=1; (i<eNBF_NR); i++)
233 if (gmx_strcasecmp(nb_str,enbf_names[i]) == 0)
236 *nb = strtol(nb_str,NULL,10);
237 if ((*nb < 1) || (*nb >= eNBF_NR)) {
238 sprintf(warn_buf,"Invalid nonbond function selector '%s' using %s",
239 nb_str,enbf_names[1]);
240 warning_error(wi,warn_buf);
244 for(i=1; (i<eCOMB_NR); i++)
245 if (gmx_strcasecmp(comb_str,ecomb_names[i]) == 0)
248 *comb = strtol(comb_str,NULL,10);
249 if ((*comb < 1) || (*comb >= eCOMB_NR)) {
250 sprintf(warn_buf,"Invalid combination rule selector '%s' using %s",
251 comb_str,ecomb_names[1]);
252 warning_error(wi,warn_buf);
257 static char ** cpp_opts(const char *define,const char *include,
263 const char *cppadds[2];
264 char **cppopts = NULL;
265 const char *option[2] = { "-D","-I" };
266 const char *nopt[2] = { "define", "include" };
270 char warn_buf[STRLEN];
273 cppadds[1] = include;
274 for(n=0; (n<2); n++) {
277 while(*ptr != '\0') {
278 while((*ptr != '\0') && isspace(*ptr))
281 while((*rptr != '\0') && !isspace(*rptr))
286 strncpy(buf,ptr,len);
287 if (strstr(ptr,option[n]) != ptr) {
288 set_warning_line(wi,"mdp file",-1);
289 sprintf(warn_buf,"Malformed %s option %s",nopt[n],buf);
290 warning(wi,warn_buf);
293 srenew(cppopts,++ncppopts);
294 cppopts[ncppopts-1] = strdup(buf);
302 if ((rptr=strrchr(infile,DIR_SEPARATOR)) != NULL) {
303 buf = strdup(infile);
304 buf[(int)(rptr-infile)] = '\0';
305 srenew(cppopts,++ncppopts);
306 snew(cppopts[ncppopts-1],strlen(buf)+4);
307 sprintf(cppopts[ncppopts-1],"-I%s",buf);
310 srenew(cppopts,++ncppopts);
311 cppopts[ncppopts-1] = NULL;
318 find_gb_bondlength(t_params *plist,int ai,int aj, real *length)
325 for(i=0;i<F_NRE && !found;i++)
329 for(j=0;j<plist[i].nr; j++)
331 a1=plist[i].param[j].a[0];
332 a2=plist[i].param[j].a[1];
334 if( (a1==ai && a2==aj) || (a1==aj && a2==ai))
336 /* Equilibrium bond distance */
337 *length=plist[i].param[j].c[0];
350 find_gb_anglelength(t_params *plist,int ai,int ak, real *length)
355 int status,status1,status2;
359 for(i=0;i<F_NRE && !found;i++)
363 for(j=0;j<plist[i].nr; j++)
365 a1=plist[i].param[j].a[0];
366 a2=plist[i].param[j].a[1];
367 a3=plist[i].param[j].a[2];
369 /* We dont care what the middle atom is, but use it below */
370 if( (a1==ai && a3==ak) || (a1==ak && a3==ai) )
372 /* Equilibrium bond distance */
373 a123 = plist[i].param[j].c[0];
374 /* Use middle atom to find reference distances r12 and r23 */
375 status1 = find_gb_bondlength(plist,a1,a2,&r12);
376 status2 = find_gb_bondlength(plist,a2,a3,&r23);
378 if(status1==0 && status2==0)
380 /* cosine theorem to get r13 */
381 *length=sqrt(r12*r12+r23*r23-(2*r12*r23*cos(a123/RAD2DEG)));
394 generate_gb_exclusion_interactions(t_molinfo *mi,gpp_atomtype_t atype,t_nextnb *nnb)
396 int i,j,k,n,ai,aj,ti,tj;
402 real radiusi,radiusj;
403 real gb_radiusi,gb_radiusj;
404 real param_c2,param_c4;
410 for(n=1;n<=nnb->nrex;n++)
425 /* Put all higher-order exclusions into 1,4 list so we dont miss them */
432 for(ai=0;ai<nnb->nr;ai++)
434 ti = at->atom[ai].type;
435 radiusi = get_atomtype_radius(ti,atype);
436 gb_radiusi = get_atomtype_gb_radius(ti,atype);
438 for(j=0;j<nnb->nrexcl[ai][n];j++)
440 aj = nnb->a[ai][n][j];
442 /* Only add the interactions once */
445 tj = at->atom[aj].type;
446 radiusj = get_atomtype_radius(tj,atype);
447 gb_radiusj = get_atomtype_gb_radius(tj,atype);
449 /* There is an exclusion of type "ftype" between atoms ai and aj */
453 /* Reference distance, not used for 1-4 interactions */
457 if(find_gb_bondlength(plist,ai,aj,&distance)!=0)
459 gmx_fatal(FARGS,"Cannot find bond length for atoms %d-%d",ai,aj);
463 if(find_gb_anglelength(plist,ai,aj,&distance)!=0)
465 gmx_fatal(FARGS,"Cannot find length for atoms %d-%d involved in angle",ai,aj);
472 /* Assign GB parameters */
474 param.c[0] = radiusi+radiusj;
475 /* Reference distance distance */
476 param.c[1] = distance;
477 /* Still parameter */
478 param.c[2] = param_c2;
480 param.c[3] = gb_radiusi+gb_radiusj;
482 param.c[4] = param_c4;
484 /* Add it to the parameter list */
485 add_param_to_list(&plist[ftype],¶m);
496 static char **read_topol(const char *infile,const char *outfile,
497 const char *define,const char *include,
499 gpp_atomtype_t atype,
503 int *combination_rule,
508 gmx_molblock_t **molblock,
516 int i,sl,nb_funct,comb;
517 char *pline=NULL,**title=NULL;
518 char line[STRLEN],errbuf[256],comb_str[256],nb_str[256];
520 char *dirstr,*dummy2;
521 int nrcopies,nmol,nmolb=0,nscan,ncombs,ncopy;
523 gmx_molblock_t *molb=NULL;
524 t_topology *block=NULL;
528 t_nbparam **nbparam,**pair;
530 real fudgeLJ=-1; /* Multiplication factor to generate 1-4 from LJ */
531 bool bReadDefaults,bReadMolType,bGenPairs,bWarn_copy_A_B;
532 double qt=0,qBt=0; /* total charge */
533 t_bond_atomtype batype;
535 int dcatt=-1,nmol_couple;
536 /* File handling variables */
540 char warn_buf[STRLEN];
542 /* open input and output file */
543 status = cpp_open_file(infile,&handle,cpp_opts(define,include,infile,wi));
545 gmx_fatal(FARGS,cpp_error(&handle,status));
547 out = gmx_fio_fopen(outfile,"w");
550 /* some local variables */
551 DS_Init(&DS); /* directive stack */
552 nmol = 0; /* no molecules yet... */
553 d = d_invalid; /* first thing should be a directive */
554 nbparam = NULL; /* The temporary non-bonded matrix */
555 pair = NULL; /* The temporary pair interaction matrix */
556 block2 = NULL; /* the extra exclusions */
558 *reppow = 12.0; /* Default value for repulsion power */
562 /* Init the number of CMAP torsion angles and grid spacing */
563 plist->grid_spacing = 0;
566 bWarn_copy_A_B = bFEP;
568 batype = init_bond_atomtype();
569 /* parse the actual file */
570 bReadDefaults = FALSE;
572 bReadMolType = FALSE;
576 status = cpp_read_line(&handle,STRLEN,line);
577 done = (status == eCPP_EOF);
579 if (status != eCPP_OK)
580 gmx_fatal(FARGS,cpp_error(&handle,status));
582 fprintf(out,"%s\n",line);
584 set_warning_line(wi,cpp_cur_file(&handle),cpp_cur_linenr(&handle));
586 pline = strdup(line);
588 /* Strip trailing '\' from pline, if it exists */
590 if ((sl > 0) && (pline[sl-1] == CONTINUE)) {
594 /* build one long line from several fragments - necessary for CMAP */
595 while (continuing(line))
597 status = cpp_read_line(&handle,STRLEN,line);
598 set_warning_line(wi,cpp_cur_file(&handle),cpp_cur_linenr(&handle));
600 /* Since we depend on the '\' being present to continue to read, we copy line
601 * to a tmp string, strip the '\' from that string, and cat it to pline
603 tmp_line=strdup(line);
605 sl = strlen(tmp_line);
606 if ((sl > 0) && (tmp_line[sl-1] == CONTINUE)) {
607 tmp_line[sl-1] = ' ';
610 done = (status == eCPP_EOF);
612 if (status != eCPP_OK)
613 gmx_fatal(FARGS,cpp_error(&handle,status));
615 fprintf(out,"%s\n",line);
618 srenew(pline,strlen(pline)+strlen(tmp_line)+1);
619 strcat(pline,tmp_line);
623 /* skip trailing and leading spaces and comment text */
624 strip_comment (pline);
627 /* if there is something left... */
628 if ((int)strlen(pline) > 0) {
629 if (pline[0] == OPENDIR) {
630 /* A directive on this line: copy the directive
631 * without the brackets into dirstr, then
632 * skip spaces and tabs on either side of directive
634 dirstr = strdup((pline+1));
635 if ((dummy2 = strchr (dirstr,CLOSEDIR)) != NULL)
639 if ((newd = str2dir(dirstr)) == d_invalid) {
640 sprintf(errbuf,"Invalid directive %s",dirstr);
641 warning_error(wi,errbuf);
644 /* Directive found */
646 fprintf(debug,"found directive '%s'\n",dir2str(newd));
647 if (DS_Check_Order (DS,newd)) {
652 /* we should print here which directives should have
653 been present, and which actually are */
654 gmx_fatal(FARGS,"%s\nInvalid order for directive %s",
655 cpp_error(&handle,eCPP_SYNTAX),dir2str(newd));
661 else if (d != d_invalid) {
662 /* Not a directive, just a plain string
663 * use a gigantic switch to decode,
664 * if there is a valid directive!
669 gmx_fatal(FARGS,"%s\nFound a second defaults directive.\n",
670 cpp_error(&handle,eCPP_SYNTAX));
671 bReadDefaults = TRUE;
672 nscan = sscanf(pline,"%s%s%s%lf%lf%lf",
673 nb_str,comb_str,genpairs,&fLJ,&fQQ,&fPOW);
681 get_nbparm(nb_str,comb_str,&nb_funct,&comb,wi);
682 *combination_rule = comb;
684 bGenPairs = (gmx_strncasecmp(genpairs,"Y",1) == 0);
685 if (nb_funct != eNBF_LJ && bGenPairs) {
686 gmx_fatal(FARGS,"Generating pair parameters is only supported with LJ non-bonded interactions");
696 nb_funct = ifunc_index(d_nonbond_params,nb_funct);
700 push_at(symtab,atype,batype,pline,nb_funct,
701 &nbparam,bGenPairs ? &pair : NULL,wi);
705 push_bt(d,plist,2,NULL,batype,pline,wi);
707 case d_constrainttypes:
708 push_bt(d,plist,2,NULL,batype,pline,wi);
712 push_nbt(d,pair,atype,pline,F_LJ14,wi);
714 push_bt(d,plist,2,atype,NULL,pline,wi);
717 push_bt(d,plist,3,NULL,batype,pline,wi);
719 case d_dihedraltypes:
720 /* Special routine that can read both 2 and 4 atom dihedral definitions. */
721 push_dihedraltype(d,plist,batype,pline,wi);
724 case d_nonbond_params:
725 push_nbt(d,nbparam,atype,pline,nb_funct,wi);
730 srenew(block,nblock);
731 srenew(blockinfo,nblock);
732 blk0=&(block[nblock-1]);
733 bi0=&(blockinfo[nblock-1]);
736 push_molt(symtab,bi0,pline);
740 case d_implicit_genborn_params:
741 push_gb_params(atype,pline,wi);
744 case d_implicit_surface_params:
745 gmx_fatal(FARGS,"Implicit surface directive not supported yet.");
749 push_cmaptype(d, plist, 5, atype, batype,pline,wi);
752 case d_moleculetype: {
755 if (opts->couple_moltype != NULL &&
756 (opts->couple_lam0 == ecouplamNONE ||
757 opts->couple_lam0 == ecouplamQ ||
758 opts->couple_lam1 == ecouplamNONE ||
759 opts->couple_lam1 == ecouplamQ))
761 dcatt = add_atomtype_decoupled(symtab,atype,
762 &nbparam,bGenPairs?&pair:NULL);
764 ntype = get_atomtype_ntypes(atype);
765 ncombs = (ntype*(ntype+1))/2;
766 generate_nbparams(comb,nb_funct,&(plist[nb_funct]),atype,wi);
767 ncopy = copy_nbparams(nbparam,nb_funct,&(plist[nb_funct]),
769 fprintf(stderr,"Generated %d of the %d non-bonded parameter combinations\n",ncombs-ncopy,ncombs);
770 free_nbparam(nbparam,ntype);
772 gen_pairs(&(plist[nb_funct]),&(plist[F_LJ14]),fudgeLJ,comb,bVerbose);
773 ncopy = copy_nbparams(pair,nb_funct,&(plist[F_LJ14]),
775 fprintf(stderr,"Generated %d of the %d 1-4 parameter combinations\n",ncombs-ncopy,ncombs);
776 free_nbparam(pair,ntype);
778 /* Copy GBSA parameters to atomtype array? */
783 push_molt(symtab,&nmol,molinfo,pline,wi);
786 mi0=&((*molinfo)[nmol-1]);
790 push_atom(symtab,&(mi0->cgs),&(mi0->atoms),atype,pline,&lastcg,wi);
794 push_bond(d,plist,mi0->plist,&(mi0->atoms),atype,pline,FALSE,
795 bGenPairs,*fudgeQQ,bZero,&bWarn_copy_A_B,wi);
805 case d_position_restraints:
806 case d_angle_restraints:
807 case d_angle_restraints_z:
808 case d_distance_restraints:
809 case d_orientation_restraints:
810 case d_dihedral_restraints:
813 case d_water_polarization:
814 case d_thole_polarization:
815 push_bond(d,plist,mi0->plist,&(mi0->atoms),atype,pline,TRUE,
816 bGenPairs,*fudgeQQ,bZero,&bWarn_copy_A_B,wi);
819 push_cmap(d,plist,mi0->plist,&(mi0->atoms),atype,pline,
824 push_vsitesn(d,plist,mi0->plist,&(mi0->atoms),atype,pline,wi);
827 if (!block2[nmol-1].nr)
828 init_block2(&(block2[nmol-1]),mi0->atoms.nr);
829 push_excl(pline,&(block2[nmol-1]));
833 title=put_symtab(symtab,pline);
839 push_mol(nmol,*molinfo,pline,&whichmol,&nrcopies,wi);
840 mi0=&((*molinfo)[whichmol]);
841 srenew(molb,nmolb+1);
842 molb[nmolb].type = whichmol;
843 molb[nmolb].nmol = nrcopies;
846 bCouple = (opts->couple_moltype != NULL &&
847 (gmx_strcasecmp("system" ,opts->couple_moltype) == 0 ||
848 gmx_strcasecmp(*(mi0->name),opts->couple_moltype) == 0));
850 nmol_couple += nrcopies;
853 if (mi0->atoms.nr == 0) {
854 gmx_fatal(FARGS,"Molecule type '%s' contains no atoms",
858 "Excluding %d bonded neighbours molecule type '%s'\n",
859 mi0->nrexcl,*mi0->name);
860 sum_q(&mi0->atoms,nrcopies,&qt,&qBt);
861 if (!mi0->bProcessed)
864 generate_excl(mi0->nrexcl,
869 merge_excl(&(mi0->excls),&(block2[whichmol]));
870 done_block2(&(block2[whichmol]));
871 make_shake(mi0->plist,&mi0->atoms,atype,opts->nshake);
875 /* nnb contains information about first,2nd,3rd bonded neighbors.
876 * Use this to generate GB 1-2,1-3,1-4 interactions when necessary.
880 generate_gb_exclusion_interactions(mi0,atype,&nnb);
887 convert_moltype_couple(mi0,dcatt,*fudgeQQ,
888 opts->couple_lam0,opts->couple_lam1,
890 nb_funct,&(plist[nb_funct]));
892 stupid_fill_block(&mi0->mols,mi0->atoms.nr,TRUE);
893 mi0->bProcessed=TRUE;
898 fprintf (stderr,"case: %d\n",d);
907 status = cpp_close_file(&handle);
908 if (status != eCPP_OK)
909 gmx_fatal(FARGS,cpp_error(&handle,status));
913 if (opts->couple_moltype) {
914 if (nmol_couple == 0) {
915 gmx_fatal(FARGS,"Did not find any molecules of type '%s' for coupling",
916 opts->couple_moltype);
918 fprintf(stderr,"Coupling %d copies of molecule type '%s'\n",
919 nmol_couple,opts->couple_moltype);
922 /* this is not very clean, but fixes core dump on empty system name */
924 title=put_symtab(symtab,"");
925 if (fabs(qt) > 1e-4) {
926 sprintf(warn_buf,"System has non-zero total charge: %e\n\n",qt);
927 warning_note(wi,warn_buf);
929 if (fabs(qBt) > 1e-4 && qBt != qt) {
930 sprintf(warn_buf,"State B has non-zero total charge: %e\n\n",qBt);
931 warning_note(wi,warn_buf);
934 for(i=0; i<nmol; i++)
935 done_block2(&(block2[i]));
938 done_bond_atomtype(&batype);
948 char **do_top(bool bVerbose,
950 const char *topppfile,
955 int *combination_rule,
956 double *repulsion_power,
958 gpp_atomtype_t atype,
963 gmx_molblock_t **molblock,
967 /* Tmpfile might contain a long path */
982 printf("processing topology...\n");
984 title = read_topol(topfile,tmpfile,opts->define,opts->include,
985 symtab,atype,nrmols,molinfo,
986 plist,combination_rule,repulsion_power,
987 opts,fudgeQQ,nmolblock,molblock,
988 ir->efep!=efepNO,bGenborn,bZero,bVerbose,
990 if ((*combination_rule != eCOMB_GEOMETRIC) &&
991 (ir->vdwtype == evdwUSER))
993 warning(wi,"Using sigma/epsilon based combination rules with"
994 " user supplied potential function may produce unwanted"
1002 static void generate_qmexcl_moltype(gmx_moltype_t *molt,unsigned char *grpnr,
1005 /* This routine expects molt->ilist to be of size F_NRE and ordered. */
1007 /* generates the exclusions between the individual QM atoms, as
1008 * these interactions should be handled by the QM subroutines and
1009 * not by the gromacs routines
1012 i,j,l,k=0,jmax,qm_max=0,qm_nr=0,nratoms=0,link_nr=0,link_max=0;
1014 *qm_arr=NULL,*link_arr=NULL,a1,a2,a3,a4,ftype=0;
1020 *bQMMM,*blink,bexcl;
1022 /* First we search and select the QM atoms in an qm_arr array that
1023 * we use to create the exclusions.
1025 * we take the possibility into account that a user has defined more
1026 * than one QM group:
1028 * for that we also need to do this an ugly work-about just in case
1029 * the QM group contains the entire system...
1031 fprintf(stderr,"excluding classical QM-QM interactions...\n");
1033 jmax = ir->opts.ngQM;
1035 /* we first search for all the QM atoms and put them in an array
1037 for(j=0;j<jmax;j++){
1038 for(i=0;i<molt->atoms.nr;i++){
1041 srenew(qm_arr,qm_max);
1043 if ((grpnr ? grpnr[i] : 0) == j){
1044 qm_arr[qm_nr++] = i;
1048 /* bQMMM[..] is an array containin TRUE/FALSE for atoms that are
1049 * QM/not QM. We first set all elements to false. Afterwards we use
1050 * the qm_arr to change the elements corresponding to the QM atoms
1053 snew(bQMMM,molt->atoms.nr);
1054 for (i=0;i<molt->atoms.nr;i++)
1056 for (i=0;i<qm_nr;i++)
1057 bQMMM[qm_arr[i]]=TRUE;
1059 /* We remove all bonded interactions (i.e. bonds,
1060 * angles, dihedrals, 1-4's), involving the QM atoms. The way they
1061 * are removed is as follows: if the interaction invloves 2 atoms,
1062 * it is removed if both atoms are QMatoms. If it involves 3 atoms,
1063 * it is removed if at least two of the atoms are QM atoms, if the
1064 * interaction involves 4 atoms, it is removed if there are at least
1065 * 2 QM atoms. Since this routine is called once before any forces
1066 * are computed, the top->idef.il[N].iatom[] array (see idef.h) can
1067 * be rewritten at this poitn without any problem. 25-9-2002 */
1069 /* first check weter we already have CONNBONDS: */
1070 if (molt->ilist[F_CONNBONDS].nr != 0){
1071 fprintf(stderr,"nr. of CONNBONDS present already: %d\n",
1072 molt->ilist[F_CONNBONDS].nr/3);
1073 ftype = molt->ilist[F_CONNBONDS].iatoms[0];
1074 k = molt->ilist[F_CONNBONDS].nr;
1076 /* now we delete all bonded interactions, except the ones describing
1077 * a chemical bond. These are converted to CONNBONDS
1079 for (i=0;i<F_LJ;i++){
1082 nratoms = interaction_function[i].nratoms;
1084 while (j<molt->ilist[i].nr){
1088 a1 = molt->ilist[i].iatoms[j+1];
1089 a2 = molt->ilist[i].iatoms[j+2];
1090 bexcl = (bQMMM[a1] && bQMMM[a2]);
1091 /* a bonded beteen two QM atoms will be copied to the
1092 * CONNBONDS list, for reasons mentioned above
1094 if(bexcl && i<F_ANGLES){
1095 srenew(molt->ilist[F_CONNBONDS].iatoms,k+3);
1096 molt->ilist[F_CONNBONDS].nr += 3;
1097 molt->ilist[F_CONNBONDS].iatoms[k++] = ftype;
1098 molt->ilist[F_CONNBONDS].iatoms[k++] = a1;
1099 molt->ilist[F_CONNBONDS].iatoms[k++] = a2;
1103 a1 = molt->ilist[i].iatoms[j+1];
1104 a2 = molt->ilist[i].iatoms[j+2];
1105 a3 = molt->ilist[i].iatoms[j+3];
1106 bexcl = ((bQMMM[a1] && bQMMM[a2]) ||
1107 (bQMMM[a1] && bQMMM[a3]) ||
1108 (bQMMM[a2] && bQMMM[a3]));
1111 a1 = molt->ilist[i].iatoms[j+1];
1112 a2 = molt->ilist[i].iatoms[j+2];
1113 a3 = molt->ilist[i].iatoms[j+3];
1114 a4 = molt->ilist[i].iatoms[j+4];
1115 bexcl = ((bQMMM[a1] && bQMMM[a2] && bQMMM[a3]) ||
1116 (bQMMM[a1] && bQMMM[a2] && bQMMM[a4]) ||
1117 (bQMMM[a1] && bQMMM[a3] && bQMMM[a4]) ||
1118 (bQMMM[a2] && bQMMM[a3] && bQMMM[a4]));
1121 gmx_fatal(FARGS,"no such bonded interactions with %d atoms\n",nratoms);
1124 /* since the interaction involves QM atoms, these should be
1125 * removed from the MM ilist
1127 molt->ilist[i].nr -= (nratoms+1);
1128 for (l=j;l<molt->ilist[i].nr;l++)
1129 molt->ilist[i].iatoms[l] = molt->ilist[i].iatoms[l+(nratoms+1)];
1131 j += nratoms+1; /* the +1 is for the functype */
1135 /* Now, we search for atoms bonded to a QM atom because we also want
1136 * to exclude their nonbonded interactions with the QM atoms. The
1137 * reason for this is that this interaction is accounted for in the
1138 * linkatoms interaction with the QMatoms and would be counted
1141 for(i=0;i<F_NRE;i++){
1144 while(j<molt->ilist[i].nr){
1145 a1 = molt->ilist[i].iatoms[j+1];
1146 a2 = molt->ilist[i].iatoms[j+2];
1147 if((bQMMM[a1] && !bQMMM[a2])||(!bQMMM[a1] && bQMMM[a2])){
1148 if(link_nr>=link_max){
1150 srenew(link_arr,link_max);
1153 link_arr[link_nr++] = a2;
1155 link_arr[link_nr++] = a1;
1162 snew(blink,molt->atoms.nr);
1163 for (i=0;i<molt->atoms.nr;i++)
1165 for (i=0;i<link_nr;i++)
1166 blink[link_arr[i]]=TRUE;
1167 /* creating the exclusion block for the QM atoms. Each QM atom has
1168 * as excluded elements all the other QMatoms (and itself).
1170 qmexcl.nr = molt->atoms.nr;
1171 qmexcl.nra = qm_nr*(qm_nr+link_nr)+link_nr*qm_nr;
1172 snew(qmexcl.index,qmexcl.nr+1);
1173 snew(qmexcl.a,qmexcl.nra);
1175 for(i=0;i<qmexcl.nr;i++){
1178 for(k=0;k<qm_nr;k++){
1179 qmexcl.a[k+j] = qm_arr[k];
1181 for(k=0;k<link_nr;k++){
1182 qmexcl.a[qm_nr+k+j] = link_arr[k];
1187 for(k=0;k<qm_nr;k++){
1188 qmexcl.a[k+j] = qm_arr[k];
1193 qmexcl.index[qmexcl.nr]=j;
1195 /* and merging with the exclusions already present in sys.
1198 init_block2(&qmexcl2,molt->atoms.nr);
1199 b_to_b2(&qmexcl, &qmexcl2);
1200 merge_excl(&(molt->excls),&qmexcl2);
1201 done_block2(&qmexcl2);
1203 /* Finally, we also need to get rid of the pair interactions of the
1204 * classical atom bonded to the boundary QM atoms with the QMatoms,
1205 * as this interaction is already accounted for by the QM, so also
1206 * here we run the risk of double counting! We proceed in a similar
1207 * way as we did above for the other bonded interactions: */
1208 for (i=F_LJ14;i<F_COUL14;i++){
1209 nratoms = interaction_function[i].nratoms;
1211 while (j<molt->ilist[i].nr){
1213 a1 = molt->ilist[i].iatoms[j+1];
1214 a2 = molt->ilist[i].iatoms[j+2];
1215 bexcl = ((bQMMM[a1] && bQMMM[a2])||
1216 (blink[a1] && bQMMM[a2])||
1217 (bQMMM[a1] && blink[a2]));
1219 /* since the interaction involves QM atoms, these should be
1220 * removed from the MM ilist
1222 molt->ilist[i].nr -= (nratoms+1);
1223 for (k=j;k<molt->ilist[i].nr;k++)
1224 molt->ilist[i].iatoms[k] = molt->ilist[i].iatoms[k+(nratoms+1)];
1226 j += nratoms+1; /* the +1 is for the functype */
1235 } /* generate_qmexcl */
1237 void generate_qmexcl(gmx_mtop_t *sys,t_inputrec *ir)
1239 /* This routine expects molt->molt[m].ilist to be of size F_NRE and ordered.
1242 unsigned char *grpnr;
1243 int mb,mol,nat_mol,i;
1244 gmx_molblock_t *molb;
1247 grpnr = sys->groups.grpnr[egcQMMM];
1249 for(mb=0; mb<sys->nmolblock; mb++) {
1250 molb = &sys->molblock[mb];
1251 nat_mol = sys->moltype[molb->type].atoms.nr;
1252 for(mol=0; mol<molb->nmol; mol++) {
1254 for(i=0; i<nat_mol; i++) {
1255 if ((grpnr ? grpnr[i] : 0) < ir->opts.ngQM) {
1260 if (molb->nmol > 1) {
1261 /* We need to split this molblock */
1263 /* Split the molblock at this molecule */
1265 srenew(sys->molblock,sys->nmolblock);
1266 for(i=mb; i<sys->nmolblock-1; i++) {
1267 sys->molblock[i+1] = sys->molblock[i];
1269 sys->molblock[mb ].nmol = mol;
1270 sys->molblock[mb+1].nmol -= mol;
1272 molb = &sys->molblock[mb];
1274 if (molb->nmol > 1) {
1275 /* Split the molblock after this molecule */
1277 srenew(sys->molblock,sys->nmolblock);
1278 for(i=mb; i<sys->nmolblock-1; i++) {
1279 sys->molblock[i+1] = sys->molblock[i];
1281 sys->molblock[mb ].nmol = 1;
1282 sys->molblock[mb+1].nmol -= 1;
1285 /* Add a moltype for the QMMM molecule */
1287 srenew(sys->moltype,sys->nmoltype);
1288 /* Copy the moltype struct */
1289 sys->moltype[sys->nmoltype-1] = sys->moltype[molb->type];
1290 /* Copy the exclusions to a new array, since this is the only
1291 * thing that needs to be modified for QMMM.
1293 copy_blocka(&sys->moltype[molb->type ].excls,
1294 &sys->moltype[sys->nmoltype-1].excls);
1295 /* Set the molecule type for the QMMM molblock */
1296 molb->type = sys->nmoltype - 1;
1299 generate_qmexcl_moltype(&sys->moltype[molb->type],grpnr,ir);