2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
46 #include "gromacs/utility/smalloc.h"
48 #include "gromacs/utility/cstringutil.h"
55 #include "gmx_fatal.h"
57 #include "gpp_atomtype.h"
58 #include "gpp_bond_atomtype.h"
60 void generate_nbparams(int comb, int ftype, t_params *plist, gpp_atomtype_t atype,
65 real c, bi, bj, ci, cj, ci0, ci1, ci2, cj0, cj1, cj2;
68 /* Lean mean shortcuts */
69 nr = get_atomtype_ntypes(atype);
71 snew(plist->param, nr*nr);
74 /* Fill the matrix with force parameters */
82 for (i = k = 0; (i < nr); i++)
84 for (j = 0; (j < nr); j++, k++)
86 for (nf = 0; (nf < nrfp); nf++)
88 ci = get_atomtype_nbparam(i, nf, atype);
89 cj = get_atomtype_nbparam(j, nf, atype);
91 plist->param[k].c[nf] = c;
97 case eCOMB_ARITHMETIC:
98 /* c0 and c1 are sigma and epsilon */
99 for (i = k = 0; (i < nr); i++)
101 for (j = 0; (j < nr); j++, k++)
103 ci0 = get_atomtype_nbparam(i, 0, atype);
104 cj0 = get_atomtype_nbparam(j, 0, atype);
105 ci1 = get_atomtype_nbparam(i, 1, atype);
106 cj1 = get_atomtype_nbparam(j, 1, atype);
107 plist->param[k].c[0] = (fabs(ci0) + fabs(cj0))*0.5;
108 /* Negative sigma signals that c6 should be set to zero later,
109 * so we need to propagate that through the combination rules.
111 if (ci0 < 0 || cj0 < 0)
113 plist->param[k].c[0] *= -1;
115 plist->param[k].c[1] = sqrt(ci1*cj1);
120 case eCOMB_GEOM_SIG_EPS:
121 /* c0 and c1 are sigma and epsilon */
122 for (i = k = 0; (i < nr); i++)
124 for (j = 0; (j < nr); j++, k++)
126 ci0 = get_atomtype_nbparam(i, 0, atype);
127 cj0 = get_atomtype_nbparam(j, 0, atype);
128 ci1 = get_atomtype_nbparam(i, 1, atype);
129 cj1 = get_atomtype_nbparam(j, 1, atype);
130 plist->param[k].c[0] = sqrt(fabs(ci0*cj0));
131 /* Negative sigma signals that c6 should be set to zero later,
132 * so we need to propagate that through the combination rules.
134 if (ci0 < 0 || cj0 < 0)
136 plist->param[k].c[0] *= -1;
138 plist->param[k].c[1] = sqrt(ci1*cj1);
144 gmx_fatal(FARGS, "No such combination rule %d", comb);
148 gmx_incons("Topology processing, generate nb parameters");
153 /* Buckingham rules */
154 for (i = k = 0; (i < nr); i++)
156 for (j = 0; (j < nr); j++, k++)
158 ci0 = get_atomtype_nbparam(i, 0, atype);
159 cj0 = get_atomtype_nbparam(j, 0, atype);
160 ci2 = get_atomtype_nbparam(i, 2, atype);
161 cj2 = get_atomtype_nbparam(j, 2, atype);
162 bi = get_atomtype_nbparam(i, 1, atype);
163 bj = get_atomtype_nbparam(j, 1, atype);
164 plist->param[k].c[0] = sqrt(ci0 * cj0);
165 if ((bi == 0) || (bj == 0))
167 plist->param[k].c[1] = 0;
171 plist->param[k].c[1] = 2.0/(1/bi+1/bj);
173 plist->param[k].c[2] = sqrt(ci2 * cj2);
179 sprintf(errbuf, "Invalid nonbonded type %s",
180 interaction_function[ftype].longname);
181 warning_error(wi, errbuf);
185 static void realloc_nb_params(gpp_atomtype_t at,
186 t_nbparam ***nbparam, t_nbparam ***pair)
188 /* Add space in the non-bonded parameters matrix */
189 int atnr = get_atomtype_ntypes(at);
190 srenew(*nbparam, atnr);
191 snew((*nbparam)[atnr-1], atnr);
195 snew((*pair)[atnr-1], atnr);
199 static void copy_B_from_A(int ftype, double *c)
203 nrfpA = NRFPA(ftype);
204 nrfpB = NRFPB(ftype);
206 /* Copy the B parameters from the first nrfpB A parameters */
207 for (i = 0; (i < nrfpB); i++)
213 void push_at (t_symtab *symtab, gpp_atomtype_t at, t_bond_atomtype bat,
214 char *line, int nb_funct,
215 t_nbparam ***nbparam, t_nbparam ***pair,
222 t_xlate xl[eptNR] = {
230 int nr, i, nfields, j, pt, nfp0 = -1;
231 int batype_nr, nread;
232 char type[STRLEN], btype[STRLEN], ptype[STRLEN];
234 double c[MAXFORCEPARAM];
235 double radius, vol, surftens, gb_radius, S_hct;
236 char tmpfield[12][100]; /* Max 12 fields of width 100 */
241 gmx_bool have_atomic_number;
242 gmx_bool have_bonded_type;
247 /* First assign input line to temporary array */
248 nfields = sscanf(line, "%s%s%s%s%s%s%s%s%s%s%s%s",
249 tmpfield[0], tmpfield[1], tmpfield[2], tmpfield[3], tmpfield[4], tmpfield[5],
250 tmpfield[6], tmpfield[7], tmpfield[8], tmpfield[9], tmpfield[10], tmpfield[11]);
252 /* Comments on optional fields in the atomtypes section:
254 * The force field format is getting a bit old. For OPLS-AA we needed
255 * to add a special bonded atomtype, and for Gerrit Groenhofs QM/MM stuff
256 * we also needed the atomic numbers.
257 * To avoid making all old or user-generated force fields unusable we
258 * have introduced both these quantities as optional columns, and do some
259 * acrobatics to check whether they are present or not.
260 * This will all look much nicer when we switch to XML... sigh.
262 * Field 0 (mandatory) is the nonbonded type name. (string)
263 * Field 1 (optional) is the bonded type (string)
264 * Field 2 (optional) is the atomic number (int)
265 * Field 3 (mandatory) is the mass (numerical)
266 * Field 4 (mandatory) is the charge (numerical)
267 * Field 5 (mandatory) is the particle type (single character)
268 * This is followed by a number of nonbonded parameters.
270 * The safest way to identify the format is the particle type field.
272 * So, here is what we do:
274 * A. Read in the first six fields as strings
275 * B. If field 3 (starting from 0) is a single char, we have neither
276 * bonded_type or atomic numbers.
277 * C. If field 5 is a single char we have both.
278 * D. If field 4 is a single char we check field 1. If this begins with
279 * an alphabetical character we have bonded types, otherwise atomic numbers.
288 if ( (strlen(tmpfield[5]) == 1) && isalpha(tmpfield[5][0]) )
290 have_bonded_type = TRUE;
291 have_atomic_number = TRUE;
293 else if ( (strlen(tmpfield[3]) == 1) && isalpha(tmpfield[3][0]) )
295 have_bonded_type = FALSE;
296 have_atomic_number = FALSE;
300 have_bonded_type = ( isalpha(tmpfield[1][0]) != 0 );
301 have_atomic_number = !have_bonded_type;
304 /* optional fields */
318 if (have_atomic_number)
320 if (have_bonded_type)
322 nread = sscanf(line, "%s%s%d%lf%lf%s%lf%lf%lf%lf%lf%lf",
323 type, btype, &atomnr, &m, &q, ptype, &c[0], &c[1],
324 &radius, &vol, &surftens, &gb_radius);
333 /* have_atomic_number && !have_bonded_type */
334 nread = sscanf(line, "%s%d%lf%lf%s%lf%lf%lf%lf%lf%lf",
335 type, &atomnr, &m, &q, ptype, &c[0], &c[1],
336 &radius, &vol, &surftens, &gb_radius);
346 if (have_bonded_type)
348 /* !have_atomic_number && have_bonded_type */
349 nread = sscanf(line, "%s%s%lf%lf%s%lf%lf%lf%lf%lf%lf",
350 type, btype, &m, &q, ptype, &c[0], &c[1],
351 &radius, &vol, &surftens, &gb_radius);
360 /* !have_atomic_number && !have_bonded_type */
361 nread = sscanf(line, "%s%lf%lf%s%lf%lf%lf%lf%lf%lf",
362 type, &m, &q, ptype, &c[0], &c[1],
363 &radius, &vol, &surftens, &gb_radius);
372 if (!have_bonded_type)
377 if (!have_atomic_number)
387 if (have_atomic_number)
389 if (have_bonded_type)
391 nread = sscanf(line, "%s%s%d%lf%lf%s%lf%lf%lf%lf%lf%lf%lf",
392 type, btype, &atomnr, &m, &q, ptype, &c[0], &c[1], &c[2],
393 &radius, &vol, &surftens, &gb_radius);
402 /* have_atomic_number && !have_bonded_type */
403 nread = sscanf(line, "%s%d%lf%lf%s%lf%lf%lf%lf%lf%lf%lf",
404 type, &atomnr, &m, &q, ptype, &c[0], &c[1], &c[2],
405 &radius, &vol, &surftens, &gb_radius);
415 if (have_bonded_type)
417 /* !have_atomic_number && have_bonded_type */
418 nread = sscanf(line, "%s%s%lf%lf%s%lf%lf%lf%lf%lf%lf%lf",
419 type, btype, &m, &q, ptype, &c[0], &c[1], &c[2],
420 &radius, &vol, &surftens, &gb_radius);
429 /* !have_atomic_number && !have_bonded_type */
430 nread = sscanf(line, "%s%lf%lf%s%lf%lf%lf%lf%lf%lf%lf",
431 type, &m, &q, ptype, &c[0], &c[1], &c[2],
432 &radius, &vol, &surftens, &gb_radius);
441 if (!have_bonded_type)
446 if (!have_atomic_number)
454 gmx_fatal(FARGS, "Invalid function type %d in push_at %s %d", nb_funct,
457 for (j = nfp0; (j < MAXFORCEPARAM); j++)
462 if (strlen(type) == 1 && isdigit(type[0]))
464 gmx_fatal(FARGS, "Atom type names can't be single digits.");
467 if (strlen(btype) == 1 && isdigit(btype[0]))
469 gmx_fatal(FARGS, "Bond atom type names can't be single digits.");
472 /* Hack to read old topologies */
473 if (gmx_strcasecmp(ptype, "D") == 0)
477 for (j = 0; (j < eptNR); j++)
479 if (gmx_strcasecmp(ptype, xl[j].entry) == 0)
486 gmx_fatal(FARGS, "Invalid particle type %s on line %s",
492 fprintf(debug, "ptype: %s\n", ptype_str[pt]);
498 for (i = 0; (i < MAXFORCEPARAM); i++)
503 if ((batype_nr = get_bond_atomtype_type(btype, bat)) == NOTSET)
505 add_bond_atomtype(bat, symtab, btype);
507 batype_nr = get_bond_atomtype_type(btype, bat);
509 if ((nr = get_atomtype_type(type, at)) != NOTSET)
511 sprintf(errbuf, "Overriding atomtype %s", type);
513 if ((nr = set_atomtype(nr, at, symtab, atom, type, param, batype_nr,
514 radius, vol, surftens, atomnr, gb_radius, S_hct)) == NOTSET)
516 gmx_fatal(FARGS, "Replacing atomtype %s failed", type);
519 else if ((nr = add_atomtype(at, symtab, atom, type, param,
520 batype_nr, radius, vol,
521 surftens, atomnr, gb_radius, S_hct)) == NOTSET)
523 gmx_fatal(FARGS, "Adding atomtype %s failed", type);
527 /* Add space in the non-bonded parameters matrix */
528 realloc_nb_params(at, nbparam, pair);
534 static void push_bondtype(t_params * bt,
538 gmx_bool bAllowRepeat,
543 gmx_bool bTest, bFound, bCont, bId;
545 int nrfp = NRFP(ftype);
548 /* If bAllowRepeat is TRUE, we allow multiple entries as long as they
549 are on directly _adjacent_ lines.
552 /* First check if our atomtypes are _identical_ (not reversed) to the previous
553 entry. If they are not identical we search for earlier duplicates. If they are
554 we can skip it, since we already searched for the first line
561 if (bAllowRepeat && nr > 1)
563 for (j = 0, bCont = TRUE; (j < nral); j++)
565 bCont = bCont && (b->a[j] == bt->param[nr-2].a[j]);
569 /* Search for earlier duplicates if this entry was not a continuation
570 from the previous line.
575 for (i = 0; (i < nr); i++)
578 for (j = 0; (j < nral); j++)
580 bTest = (bTest && (b->a[j] == bt->param[i].a[j]));
585 for (j = 0; (j < nral); j++)
587 bTest = (bTest && (b->a[nral-1-j] == bt->param[i].a[j]));
595 for (j = 0; (j < nrfp); j++)
597 bId = bId && (bt->param[i].c[j] == b->c[j]);
601 sprintf(errbuf, "Overriding %s parameters.%s",
602 interaction_function[ftype].longname,
603 (ftype == F_PDIHS) ? "\nUse dihedraltype 4 to allow several multiplicity terms." : "");
605 fprintf(stderr, " old:");
606 for (j = 0; (j < nrfp); j++)
608 fprintf(stderr, " %g", bt->param[i].c[j]);
610 fprintf(stderr, " \n new: %s\n\n", line);
614 for (j = 0; (j < nrfp); j++)
616 bt->param[i].c[j] = b->c[j];
627 /* fill the arrays up and down */
628 memcpy(bt->param[bt->nr].c, b->c, sizeof(b->c));
629 memcpy(bt->param[bt->nr].a, b->a, sizeof(b->a));
630 memcpy(bt->param[bt->nr+1].c, b->c, sizeof(b->c));
632 /* The definitions of linear angles depend on the order of atoms,
633 * that means that for atoms i-j-k, with certain parameter a, the
634 * corresponding k-j-i angle will have parameter 1-a.
636 if (ftype == F_LINEAR_ANGLES)
638 bt->param[bt->nr+1].c[0] = 1-bt->param[bt->nr+1].c[0];
639 bt->param[bt->nr+1].c[2] = 1-bt->param[bt->nr+1].c[2];
642 for (j = 0; (j < nral); j++)
644 bt->param[bt->nr+1].a[j] = b->a[nral-1-j];
651 void push_bt(directive d, t_params bt[], int nral,
653 t_bond_atomtype bat, char *line,
656 const char *formal[MAXATOMLIST+1] = {
665 const char *formnl[MAXATOMLIST+1] = {
671 "%*s%*s%*s%*s%*s%*s",
672 "%*s%*s%*s%*s%*s%*s%*s"
674 const char *formlf = "%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf";
675 int i, ft, ftype, nn, nrfp, nrfpA, nrfpB;
677 char alc[MAXATOMLIST+1][20];
678 /* One force parameter more, so we can check if we read too many */
679 double c[MAXFORCEPARAM+1];
683 if ((bat && at) || (!bat && !at))
685 gmx_incons("You should pass either bat or at to push_bt");
688 /* Make format string (nral ints+functype) */
689 if ((nn = sscanf(line, formal[nral],
690 alc[0], alc[1], alc[2], alc[3], alc[4], alc[5])) != nral+1)
692 sprintf(errbuf, "Not enough atomtypes (%d instead of %d)", nn-1, nral);
693 warning_error(wi, errbuf);
697 ft = strtol(alc[nral], NULL, 10);
698 ftype = ifunc_index(d, ft);
700 nrfpA = interaction_function[ftype].nrfpA;
701 nrfpB = interaction_function[ftype].nrfpB;
702 strcpy(f1, formnl[nral]);
704 if ((nn = sscanf(line, f1, &c[0], &c[1], &c[2], &c[3], &c[4], &c[5], &c[6], &c[7], &c[8], &c[9], &c[10], &c[11], &c[12]))
709 /* Copy the B-state from the A-state */
710 copy_B_from_A(ftype, c);
716 warning_error(wi, "Not enough parameters");
718 else if (nn > nrfpA && nn < nrfp)
720 warning_error(wi, "Too many parameters or not enough parameters for topology B");
724 warning_error(wi, "Too many parameters");
726 for (i = nn; (i < nrfp); i++)
732 for (i = 0; (i < nral); i++)
734 if (at && ((p.a[i] = get_atomtype_type(alc[i], at)) == NOTSET))
736 gmx_fatal(FARGS, "Unknown atomtype %s\n", alc[i]);
738 else if (bat && ((p.a[i] = get_bond_atomtype_type(alc[i], bat)) == NOTSET))
740 gmx_fatal(FARGS, "Unknown bond_atomtype %s\n", alc[i]);
743 for (i = 0; (i < nrfp); i++)
747 push_bondtype (&(bt[ftype]), &p, nral, ftype, FALSE, line, wi);
751 void push_dihedraltype(directive d, t_params bt[],
752 t_bond_atomtype bat, char *line,
755 const char *formal[MAXATOMLIST+1] = {
764 const char *formnl[MAXATOMLIST+1] = {
770 "%*s%*s%*s%*s%*s%*s",
771 "%*s%*s%*s%*s%*s%*s%*s"
773 const char *formlf[MAXFORCEPARAM] = {
779 "%lf%lf%lf%lf%lf%lf",
780 "%lf%lf%lf%lf%lf%lf%lf",
781 "%lf%lf%lf%lf%lf%lf%lf%lf",
782 "%lf%lf%lf%lf%lf%lf%lf%lf%lf",
783 "%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf",
784 "%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf",
785 "%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf",
787 int i, ft, ftype, nn, nrfp, nrfpA, nrfpB, nral;
789 char alc[MAXATOMLIST+1][20];
790 double c[MAXFORCEPARAM];
792 gmx_bool bAllowRepeat;
795 /* This routine accepts dihedraltypes defined from either 2 or 4 atoms.
797 * We first check for 2 atoms with the 3th column being an integer
798 * defining the type. If this isn't the case, we try it with 4 atoms
799 * and the 5th column defining the dihedral type.
801 nn = sscanf(line, formal[4], alc[0], alc[1], alc[2], alc[3], alc[4]);
802 if (nn >= 3 && strlen(alc[2]) == 1 && isdigit(alc[2][0]))
805 ft = strtol(alc[nral], NULL, 10);
806 /* Move atom types around a bit and use 'X' for wildcard atoms
807 * to create a 4-atom dihedral definition with arbitrary atoms in
810 if (alc[2][0] == '2')
812 /* improper - the two atomtypes are 1,4. Use wildcards for 2,3 */
813 strcpy(alc[3], alc[1]);
814 sprintf(alc[2], "X");
815 sprintf(alc[1], "X");
816 /* alc[0] stays put */
820 /* proper - the two atomtypes are 2,3. Use wildcards for 1,4 */
821 sprintf(alc[3], "X");
822 strcpy(alc[2], alc[1]);
823 strcpy(alc[1], alc[0]);
824 sprintf(alc[0], "X");
827 else if (nn == 5 && strlen(alc[4]) == 1 && isdigit(alc[4][0]))
830 ft = strtol(alc[nral], NULL, 10);
834 sprintf(errbuf, "Incorrect number of atomtypes for dihedral (%d instead of 2 or 4)", nn-1);
835 warning_error(wi, errbuf);
841 /* Previously, we have always overwritten parameters if e.g. a torsion
842 with the same atomtypes occurs on multiple lines. However, CHARMM and
843 some other force fields specify multiple dihedrals over some bonds,
844 including cosines with multiplicity 6 and somethimes even higher.
845 Thus, they cannot be represented with Ryckaert-Bellemans terms.
846 To add support for these force fields, Dihedral type 9 is identical to
847 normal proper dihedrals, but repeated entries are allowed.
854 bAllowRepeat = FALSE;
858 ftype = ifunc_index(d, ft);
860 nrfpA = interaction_function[ftype].nrfpA;
861 nrfpB = interaction_function[ftype].nrfpB;
863 strcpy(f1, formnl[nral]);
864 strcat(f1, formlf[nrfp-1]);
866 /* Check number of parameters given */
867 if ((nn = sscanf(line, f1, &c[0], &c[1], &c[2], &c[3], &c[4], &c[5], &c[6], &c[7], &c[8], &c[9], &c[10], &c[11]))
872 /* Copy the B-state from the A-state */
873 copy_B_from_A(ftype, c);
879 warning_error(wi, "Not enough parameters");
881 else if (nn > nrfpA && nn < nrfp)
883 warning_error(wi, "Too many parameters or not enough parameters for topology B");
887 warning_error(wi, "Too many parameters");
889 for (i = nn; (i < nrfp); i++)
896 for (i = 0; (i < 4); i++)
898 if (!strcmp(alc[i], "X"))
904 if ((p.a[i] = get_bond_atomtype_type(alc[i], bat)) == NOTSET)
906 gmx_fatal(FARGS, "Unknown bond_atomtype %s", alc[i]);
910 for (i = 0; (i < nrfp); i++)
914 /* Always use 4 atoms here, since we created two wildcard atoms
915 * if there wasn't of them 4 already.
917 push_bondtype (&(bt[ftype]), &p, 4, ftype, bAllowRepeat, line, wi);
921 void push_nbt(directive d, t_nbparam **nbt, gpp_atomtype_t atype,
922 char *pline, int nb_funct,
926 const char *form2 = "%*s%*s%*s%lf%lf";
927 const char *form3 = "%*s%*s%*s%lf%lf%lf";
928 const char *form4 = "%*s%*s%*s%lf%lf%lf%lf";
929 const char *form5 = "%*s%*s%*s%lf%lf%lf%lf%lf";
931 int i, f, n, ftype, atnr, nrfp;
939 if (sscanf (pline, "%s%s%d", a0, a1, &f) != 3)
945 ftype = ifunc_index(d, f);
947 if (ftype != nb_funct)
949 sprintf(errbuf, "Trying to add %s while the default nonbond type is %s",
950 interaction_function[ftype].longname,
951 interaction_function[nb_funct].longname);
952 warning_error(wi, errbuf);
956 /* Get the force parameters */
960 n = sscanf(pline, form4, &c[0], &c[1], &c[2], &c[3]);
966 /* When the B topology parameters are not set,
967 * copy them from topology A
970 for (i = n; i < nrfp; i++)
975 else if (ftype == F_LJC14_Q)
977 n = sscanf(pline, form5, &c[0], &c[1], &c[2], &c[3], &dum);
980 incorrect_n_param(wi);
986 if (sscanf(pline, form3, &c[0], &c[1], &dum) != 2)
988 incorrect_n_param(wi);
994 if (sscanf(pline, form4, &c[0], &c[1], &c[2], &dum) != 3)
996 incorrect_n_param(wi);
1002 gmx_fatal(FARGS, "Number of force parameters for nonbonded interactions is %d"
1003 " in file %s, line %d", nrfp, __FILE__, __LINE__);
1005 for (i = 0; (i < nrfp); i++)
1010 /* Put the parameters in the matrix */
1011 if ((ai = get_atomtype_type (a0, atype)) == NOTSET)
1013 gmx_fatal(FARGS, "Atomtype %s not found", a0);
1015 if ((aj = get_atomtype_type (a1, atype)) == NOTSET)
1017 gmx_fatal(FARGS, "Atomtype %s not found", a1);
1019 nbp = &(nbt[max(ai, aj)][min(ai, aj)]);
1024 for (i = 0; i < nrfp; i++)
1026 bId = bId && (nbp->c[i] == cr[i]);
1030 sprintf(errbuf, "Overriding non-bonded parameters,");
1031 warning(wi, errbuf);
1032 fprintf(stderr, " old:");
1033 for (i = 0; i < nrfp; i++)
1035 fprintf(stderr, " %g", nbp->c[i]);
1037 fprintf(stderr, " new\n%s\n", pline);
1041 for (i = 0; i < nrfp; i++)
1048 push_gb_params (gpp_atomtype_t at, char *line,
1053 double radius, vol, surftens, gb_radius, S_hct;
1054 char atypename[STRLEN];
1055 char errbuf[STRLEN];
1057 if ( (nfield = sscanf(line, "%s%lf%lf%lf%lf%lf", atypename, &radius, &vol, &surftens, &gb_radius, &S_hct)) != 6)
1059 sprintf(errbuf, "Too few gb parameters for type %s\n", atypename);
1060 warning(wi, errbuf);
1063 /* Search for atomtype */
1064 atype = get_atomtype_type(atypename, at);
1066 if (atype == NOTSET)
1068 printf("Couldn't find topology match for atomtype %s\n", atypename);
1072 set_atomtype_gbparam(at, atype, radius, vol, surftens, gb_radius, S_hct);
1076 push_cmaptype(directive d, t_params bt[], int nral, gpp_atomtype_t at,
1077 t_bond_atomtype bat, char *line,
1080 const char *formal = "%s%s%s%s%s%s%s%s";
1082 int i, j, ft, ftype, nn, nrfp, nrfpA, nrfpB;
1084 int nxcmap, nycmap, ncmap, read_cmap, sl, nct;
1085 char s[20], alc[MAXATOMLIST+2][20];
1087 gmx_bool bAllowRepeat;
1090 /* Keep the compiler happy */
1094 if ((nn = sscanf(line, formal, alc[0], alc[1], alc[2], alc[3], alc[4], alc[5], alc[6], alc[7])) != nral+3)
1096 sprintf(errbuf, "Incorrect number of atomtypes for cmap (%d instead of 5)", nn-1);
1097 warning_error(wi, errbuf);
1101 /* Compute an offset for each line where the cmap parameters start
1102 * ie. where the atom types and grid spacing information ends
1104 for (i = 0; i < nn; i++)
1106 start += (int)strlen(alc[i]);
1109 /* There are nn-1 spaces between the atom types and the grid spacing info in the cmap.itp file */
1110 /* start is the position on the line where we start to read the actual cmap grid data from the itp file */
1111 start = start + nn -1;
1113 ft = strtol(alc[nral], NULL, 10);
1114 nxcmap = strtol(alc[nral+1], NULL, 10);
1115 nycmap = strtol(alc[nral+2], NULL, 10);
1117 /* Check for equal grid spacing in x and y dims */
1118 if (nxcmap != nycmap)
1120 gmx_fatal(FARGS, "Not the same grid spacing in x and y for cmap grid: x=%d, y=%d", nxcmap, nycmap);
1123 ncmap = nxcmap*nycmap;
1124 ftype = ifunc_index(d, ft);
1125 nrfpA = strtol(alc[6], NULL, 10)*strtol(alc[6], NULL, 10);
1126 nrfpB = strtol(alc[7], NULL, 10)*strtol(alc[7], NULL, 10);
1129 /* Allocate memory for the CMAP grid */
1130 bt[F_CMAP].ncmap += nrfp;
1131 srenew(bt[F_CMAP].cmap, bt[F_CMAP].ncmap);
1133 /* Read in CMAP parameters */
1135 for (i = 0; i < ncmap; i++)
1137 while (isspace(*(line+start+sl)))
1141 nn = sscanf(line+start+sl, " %s ", s);
1143 bt[F_CMAP].cmap[i+(bt[F_CMAP].ncmap)-nrfp] = strtod(s, NULL);
1151 gmx_fatal(FARGS, "Error in reading cmap parameter for angle %s %s %s %s %s", alc[0], alc[1], alc[2], alc[3], alc[4]);
1156 /* Check do that we got the number of parameters we expected */
1157 if (read_cmap == nrfpA)
1159 for (i = 0; i < ncmap; i++)
1161 bt[F_CMAP].cmap[i+ncmap] = bt[F_CMAP].cmap[i];
1166 if (read_cmap < nrfpA)
1168 warning_error(wi, "Not enough cmap parameters");
1170 else if (read_cmap > nrfpA && read_cmap < nrfp)
1172 warning_error(wi, "Too many cmap parameters or not enough parameters for topology B");
1174 else if (read_cmap > nrfp)
1176 warning_error(wi, "Too many cmap parameters");
1181 /* Set grid spacing and the number of grids (we assume these numbers to be the same for all grids
1182 * so we can safely assign them each time
1184 bt[F_CMAP].grid_spacing = nxcmap; /* Or nycmap, they need to be equal */
1185 bt[F_CMAP].nc = bt[F_CMAP].nc + 1; /* Since we are incrementing here, we need to subtract later, see (*****) */
1186 nct = (nral+1) * bt[F_CMAP].nc;
1188 /* Allocate memory for the cmap_types information */
1189 srenew(bt[F_CMAP].cmap_types, nct);
1191 for (i = 0; (i < nral); i++)
1193 if (at && ((p.a[i] = get_bond_atomtype_type(alc[i], bat)) == NOTSET))
1195 gmx_fatal(FARGS, "Unknown atomtype %s\n", alc[i]);
1197 else if (bat && ((p.a[i] = get_bond_atomtype_type(alc[i], bat)) == NOTSET))
1199 gmx_fatal(FARGS, "Unknown bond_atomtype %s\n", alc[i]);
1202 /* Assign a grid number to each cmap_type */
1203 bt[F_CMAP].cmap_types[bt[F_CMAP].nct++] = get_bond_atomtype_type(alc[i], bat);
1206 /* Assign a type number to this cmap */
1207 bt[F_CMAP].cmap_types[bt[F_CMAP].nct++] = bt[F_CMAP].nc-1; /* Since we inremented earlier, we need to subtrac here, to get the types right (****) */
1209 /* Check for the correct number of atoms (again) */
1210 if (bt[F_CMAP].nct != nct)
1212 gmx_fatal(FARGS, "Incorrect number of atom types (%d) in cmap type %d\n", nct, bt[F_CMAP].nc);
1215 /* Is this correct?? */
1216 for (i = 0; i < MAXFORCEPARAM; i++)
1221 /* Push the bond to the bondlist */
1222 push_bondtype (&(bt[ftype]), &p, nral, ftype, FALSE, line, wi);
1226 static void push_atom_now(t_symtab *symtab, t_atoms *at, int atomnr,
1228 int type, char *ctype, int ptype,
1230 char *resname, char *name, real m0, real q0,
1231 int typeB, char *ctypeB, real mB, real qB)
1233 int j, resind = 0, resnr;
1237 if (((nr == 0) && (atomnr != 1)) || (nr && (atomnr != at->nr+1)))
1239 gmx_fatal(FARGS, "Atoms in the .top are not numbered consecutively from 1 (rather, atomnr = %d, while at->nr = %d)", atomnr, at->nr);
1242 j = strlen(resnumberic) - 1;
1243 if (isdigit(resnumberic[j]))
1249 ric = resnumberic[j];
1250 if (j == 0 || !isdigit(resnumberic[j-1]))
1252 gmx_fatal(FARGS, "Invalid residue number '%s' for atom %d",
1253 resnumberic, atomnr);
1256 resnr = strtol(resnumberic, NULL, 10);
1260 resind = at->atom[nr-1].resind;
1262 if (nr == 0 || strcmp(resname, *at->resinfo[resind].name) != 0 ||
1263 resnr != at->resinfo[resind].nr ||
1264 ric != at->resinfo[resind].ic)
1274 at->nres = resind + 1;
1275 srenew(at->resinfo, at->nres);
1276 at->resinfo[resind].name = put_symtab(symtab, resname);
1277 at->resinfo[resind].nr = resnr;
1278 at->resinfo[resind].ic = ric;
1282 resind = at->atom[at->nr-1].resind;
1285 /* New atom instance
1286 * get new space for arrays
1288 srenew(at->atom, nr+1);
1289 srenew(at->atomname, nr+1);
1290 srenew(at->atomtype, nr+1);
1291 srenew(at->atomtypeB, nr+1);
1294 at->atom[nr].type = type;
1295 at->atom[nr].ptype = ptype;
1296 at->atom[nr].q = q0;
1297 at->atom[nr].m = m0;
1298 at->atom[nr].typeB = typeB;
1299 at->atom[nr].qB = qB;
1300 at->atom[nr].mB = mB;
1302 at->atom[nr].resind = resind;
1303 at->atom[nr].atomnumber = atomicnumber;
1304 at->atomname[nr] = put_symtab(symtab, name);
1305 at->atomtype[nr] = put_symtab(symtab, ctype);
1306 at->atomtypeB[nr] = put_symtab(symtab, ctypeB);
1310 void push_cg(t_block *block, int *lastindex, int index, int a)
1314 fprintf (debug, "Index %d, Atom %d\n", index, a);
1317 if (((block->nr) && (*lastindex != index)) || (!block->nr))
1319 /* add a new block */
1321 srenew(block->index, block->nr+1);
1323 block->index[block->nr] = a + 1;
1327 void push_atom(t_symtab *symtab, t_block *cgs,
1328 t_atoms *at, gpp_atomtype_t atype, char *line, int *lastcg,
1332 int cgnumber, atomnr, type, typeB, nscan;
1333 char id[STRLEN], ctype[STRLEN], ctypeB[STRLEN],
1334 resnumberic[STRLEN], resname[STRLEN], name[STRLEN], check[STRLEN];
1335 double m, q, mb, qb;
1336 real m0, q0, mB, qB;
1338 /* Make a shortcut for writing in this molecule */
1341 /* Fixed parameters */
1342 if (sscanf(line, "%s%s%s%s%s%d",
1343 id, ctype, resnumberic, resname, name, &cgnumber) != 6)
1348 sscanf(id, "%d", &atomnr);
1349 if ((type = get_atomtype_type(ctype, atype)) == NOTSET)
1351 gmx_fatal(FARGS, "Atomtype %s not found", ctype);
1353 ptype = get_atomtype_ptype(type, atype);
1355 /* Set default from type */
1356 q0 = get_atomtype_qA(type, atype);
1357 m0 = get_atomtype_massA(type, atype);
1362 /* Optional parameters */
1363 nscan = sscanf(line, "%*s%*s%*s%*s%*s%*s%lf%lf%s%lf%lf%s",
1364 &q, &m, ctypeB, &qb, &mb, check);
1366 /* Nasty switch that falls thru all the way down! */
1375 if ((typeB = get_atomtype_type(ctypeB, atype)) == NOTSET)
1377 gmx_fatal(FARGS, "Atomtype %s not found", ctypeB);
1379 qB = get_atomtype_qA(typeB, atype);
1380 mB = get_atomtype_massA(typeB, atype);
1389 warning_error(wi, "Too many parameters");
1398 fprintf(debug, "mB=%g, qB=%g, typeB=%d\n", mB, qB, typeB);
1401 push_cg(cgs, lastcg, cgnumber, nr);
1403 push_atom_now(symtab, at, atomnr, get_atomtype_atomnumber(type, atype),
1404 type, ctype, ptype, resnumberic,
1405 resname, name, m0, q0, typeB,
1406 typeB == type ? ctype : ctypeB, mB, qB);
1409 void push_molt(t_symtab *symtab, int *nmol, t_molinfo **mol, char *line,
1416 if ((sscanf(line, "%s%d", type, &nrexcl)) != 2)
1418 warning_error(wi, "Expected a molecule type name and nrexcl");
1421 /* Test if this atomtype overwrites another */
1425 if (gmx_strcasecmp(*((*mol)[i].name), type) == 0)
1427 gmx_fatal(FARGS, "moleculetype %s is redefined", type);
1433 srenew(*mol, *nmol);
1434 newmol = &((*mol)[*nmol-1]);
1435 init_molinfo(newmol);
1437 /* Fill in the values */
1438 newmol->name = put_symtab(symtab, type);
1439 newmol->nrexcl = nrexcl;
1440 newmol->excl_set = FALSE;
1443 static gmx_bool default_nb_params(int ftype, t_params bt[], t_atoms *at,
1444 t_param *p, int c_start, gmx_bool bB, gmx_bool bGenPairs)
1446 int i, j, ti, tj, ntype;
1449 int nr = bt[ftype].nr;
1450 int nral = NRAL(ftype);
1451 int nrfp = interaction_function[ftype].nrfpA;
1452 int nrfpB = interaction_function[ftype].nrfpB;
1454 if ((!bB && nrfp == 0) || (bB && nrfpB == 0))
1462 /* First test the generated-pair position to save
1463 * time when we have 1000*1000 entries for e.g. OPLS...
1468 ti = at->atom[p->a[0]].typeB;
1469 tj = at->atom[p->a[1]].typeB;
1473 ti = at->atom[p->a[0]].type;
1474 tj = at->atom[p->a[1]].type;
1476 pi = &(bt[ftype].param[ntype*ti+tj]);
1477 bFound = ((ti == pi->a[0]) && (tj == pi->a[1]));
1480 /* Search explicitly if we didnt find it */
1483 for (i = 0; ((i < nr) && !bFound); i++)
1485 pi = &(bt[ftype].param[i]);
1488 for (j = 0; ((j < nral) &&
1489 (at->atom[p->a[j]].typeB == pi->a[j])); j++)
1496 for (j = 0; ((j < nral) &&
1497 (at->atom[p->a[j]].type == pi->a[j])); j++)
1502 bFound = (j == nral);
1510 if (nrfp+nrfpB > MAXFORCEPARAM)
1512 gmx_incons("Too many force parameters");
1514 for (j = c_start; (j < nrfpB); j++)
1516 p->c[nrfp+j] = pi->c[j];
1521 for (j = c_start; (j < nrfp); j++)
1529 for (j = c_start; (j < nrfp); j++)
1537 static gmx_bool default_cmap_params(t_params bondtype[],
1538 t_atoms *at, gpp_atomtype_t atype,
1539 t_param *p, gmx_bool bB,
1540 int *cmap_type, int *nparam_def)
1542 int i, j, nparam_found;
1544 gmx_bool bFound = FALSE;
1549 /* Match the current cmap angle against the list of cmap_types */
1550 for (i = 0; i < bondtype[F_CMAP].nct && !bFound; i += 6)
1559 (get_atomtype_batype(at->atom[p->a[0]].type, atype) == bondtype[F_CMAP].cmap_types[i]) &&
1560 (get_atomtype_batype(at->atom[p->a[1]].type, atype) == bondtype[F_CMAP].cmap_types[i+1]) &&
1561 (get_atomtype_batype(at->atom[p->a[2]].type, atype) == bondtype[F_CMAP].cmap_types[i+2]) &&
1562 (get_atomtype_batype(at->atom[p->a[3]].type, atype) == bondtype[F_CMAP].cmap_types[i+3]) &&
1563 (get_atomtype_batype(at->atom[p->a[4]].type, atype) == bondtype[F_CMAP].cmap_types[i+4]))
1565 /* Found cmap torsion */
1567 ct = bondtype[F_CMAP].cmap_types[i+5];
1573 /* If we did not find a matching type for this cmap torsion */
1576 gmx_fatal(FARGS, "Unknown cmap torsion between atoms %d %d %d %d %d\n",
1577 p->a[0]+1, p->a[1]+1, p->a[2]+1, p->a[3]+1, p->a[4]+1);
1580 *nparam_def = nparam_found;
1586 static gmx_bool default_params(int ftype, t_params bt[],
1587 t_atoms *at, gpp_atomtype_t atype,
1588 t_param *p, gmx_bool bB,
1589 t_param **param_def,
1592 int i, j, nparam_found;
1593 gmx_bool bFound, bSame;
1596 int nr = bt[ftype].nr;
1597 int nral = NRAL(ftype);
1598 int nrfpA = interaction_function[ftype].nrfpA;
1599 int nrfpB = interaction_function[ftype].nrfpB;
1601 if ((!bB && nrfpA == 0) || (bB && nrfpB == 0))
1607 /* We allow wildcards now. The first type (with or without wildcards) that
1608 * fits is used, so you should probably put the wildcarded bondtypes
1609 * at the end of each section.
1613 /* OPLS uses 1000s of dihedraltypes, so in order to speed up the scanning we have a
1614 * special case for this. Check for B state outside loop to speed it up.
1616 if (ftype == F_PDIHS || ftype == F_RBDIHS || ftype == F_IDIHS || ftype == F_PIDIHS)
1620 for (i = 0; ((i < nr) && !bFound); i++)
1622 pi = &(bt[ftype].param[i]);
1625 ((pi->AI == -1) || (get_atomtype_batype(at->atom[p->AI].typeB, atype) == pi->AI)) &&
1626 ((pi->AJ == -1) || (get_atomtype_batype(at->atom[p->AJ].typeB, atype) == pi->AJ)) &&
1627 ((pi->AK == -1) || (get_atomtype_batype(at->atom[p->AK].typeB, atype) == pi->AK)) &&
1628 ((pi->AL == -1) || (get_atomtype_batype(at->atom[p->AL].typeB, atype) == pi->AL))
1635 for (i = 0; ((i < nr) && !bFound); i++)
1637 pi = &(bt[ftype].param[i]);
1640 ((pi->AI == -1) || (get_atomtype_batype(at->atom[p->AI].type, atype) == pi->AI)) &&
1641 ((pi->AJ == -1) || (get_atomtype_batype(at->atom[p->AJ].type, atype) == pi->AJ)) &&
1642 ((pi->AK == -1) || (get_atomtype_batype(at->atom[p->AK].type, atype) == pi->AK)) &&
1643 ((pi->AL == -1) || (get_atomtype_batype(at->atom[p->AL].type, atype) == pi->AL))
1647 /* Find additional matches for this dihedral - necessary for ftype==9 which is used e.g. for charmm.
1648 * The rules in that case is that additional matches HAVE to be on adjacent lines!
1654 /* Continue from current i value */
1655 for (j = i+1; j < nr && bSame; j += 2)
1657 pj = &(bt[ftype].param[j]);
1658 bSame = (pi->AI == pj->AI && pi->AJ == pj->AJ && pi->AK == pj->AK && pi->AL == pj->AL);
1663 /* nparam_found will be increased as long as the numbers match */
1667 else /* Not a dihedral */
1669 for (i = 0; ((i < nr) && !bFound); i++)
1671 pi = &(bt[ftype].param[i]);
1674 for (j = 0; ((j < nral) &&
1675 (get_atomtype_batype(at->atom[p->a[j]].typeB, atype) == pi->a[j])); j++)
1682 for (j = 0; ((j < nral) &&
1683 (get_atomtype_batype(at->atom[p->a[j]].type, atype) == pi->a[j])); j++)
1688 bFound = (j == nral);
1697 *nparam_def = nparam_found;
1704 void push_bond(directive d, t_params bondtype[], t_params bond[],
1705 t_atoms *at, gpp_atomtype_t atype, char *line,
1706 gmx_bool bBonded, gmx_bool bGenPairs, real fudgeQQ,
1707 gmx_bool bZero, gmx_bool *bWarn_copy_A_B,
1710 const char *aaformat[MAXATOMLIST] = {
1718 const char *asformat[MAXATOMLIST] = {
1723 "%*s%*s%*s%*s%*s%*s",
1724 "%*s%*s%*s%*s%*s%*s%*s"
1726 const char *ccformat = "%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf%lf";
1727 int nr, i, j, nral, nral_fmt, nread, ftype;
1728 char format[STRLEN];
1729 /* One force parameter more, so we can check if we read too many */
1730 double cc[MAXFORCEPARAM+1];
1731 int aa[MAXATOMLIST+1];
1732 t_param param, paramB, *param_defA, *param_defB;
1733 gmx_bool bFoundA = FALSE, bFoundB = FALSE, bDef, bPert, bSwapParity = FALSE;
1734 int nparam_defA, nparam_defB;
1737 nparam_defA = nparam_defB = 0;
1739 ftype = ifunc_index(d, 1);
1741 for (j = 0; j < MAXATOMLIST; j++)
1745 bDef = (NRFP(ftype) > 0);
1747 if (ftype == F_SETTLE)
1749 /* SETTLE acts on 3 atoms, but the topology format only specifies
1750 * the first atom (for historical reasons).
1759 nread = sscanf(line, aaformat[nral_fmt-1],
1760 &aa[0], &aa[1], &aa[2], &aa[3], &aa[4], &aa[5]);
1762 if (ftype == F_SETTLE)
1769 if (nread < nral_fmt)
1774 else if (nread > nral_fmt)
1776 /* this is a hack to allow for virtual sites with swapped parity */
1777 bSwapParity = (aa[nral] < 0);
1780 aa[nral] = -aa[nral];
1782 ftype = ifunc_index(d, aa[nral]);
1791 gmx_fatal(FARGS, "Negative function types only allowed for %s and %s",
1792 interaction_function[F_VSITE3FAD].longname,
1793 interaction_function[F_VSITE3OUT].longname);
1799 /* Check for double atoms and atoms out of bounds */
1800 for (i = 0; (i < nral); i++)
1802 if (aa[i] < 1 || aa[i] > at->nr)
1804 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
1805 "Atom index (%d) in %s out of bounds (1-%d).\n"
1806 "This probably means that you have inserted topology section \"%s\"\n"
1807 "in a part belonging to a different molecule than you intended to.\n"
1808 "In that case move the \"%s\" section to the right molecule.",
1809 get_warning_file(wi), get_warning_line(wi),
1810 aa[i], dir2str(d), at->nr, dir2str(d), dir2str(d));
1812 for (j = i+1; (j < nral); j++)
1816 sprintf(errbuf, "Duplicate atom index (%d) in %s", aa[i], dir2str(d));
1817 warning(wi, errbuf);
1822 /* default force parameters */
1823 for (j = 0; (j < MAXATOMLIST); j++)
1825 param.a[j] = aa[j]-1;
1827 for (j = 0; (j < MAXFORCEPARAM); j++)
1832 /* Get force params for normal and free energy perturbation
1833 * studies, as determined by types!
1838 bFoundA = default_params(ftype, bondtype, at, atype, ¶m, FALSE, ¶m_defA, &nparam_defA);
1841 /* Copy the A-state and B-state default parameters. */
1842 assert(NRFPA(ftype)+NRFPB(ftype) <= MAXFORCEPARAM);
1843 for (j = 0; (j < NRFPA(ftype)+NRFPB(ftype)); j++)
1845 param.c[j] = param_defA->c[j];
1848 bFoundB = default_params(ftype, bondtype, at, atype, ¶m, TRUE, ¶m_defB, &nparam_defB);
1851 /* Copy only the B-state default parameters */
1852 for (j = NRFPA(ftype); (j < NRFP(ftype)); j++)
1854 param.c[j] = param_defB->c[j];
1858 else if (ftype == F_LJ14)
1860 bFoundA = default_nb_params(ftype, bondtype, at, ¶m, 0, FALSE, bGenPairs);
1861 bFoundB = default_nb_params(ftype, bondtype, at, ¶m, 0, TRUE, bGenPairs);
1863 else if (ftype == F_LJC14_Q)
1865 param.c[0] = fudgeQQ;
1866 /* Fill in the A-state charges as default parameters */
1867 param.c[1] = at->atom[param.a[0]].q;
1868 param.c[2] = at->atom[param.a[1]].q;
1869 /* The default LJ parameters are the standard 1-4 parameters */
1870 bFoundA = default_nb_params(F_LJ14, bondtype, at, ¶m, 3, FALSE, bGenPairs);
1873 else if (ftype == F_LJC_PAIRS_NB)
1875 /* Defaults are not supported here */
1881 gmx_incons("Unknown function type in push_bond");
1884 if (nread > nral_fmt)
1886 /* Manually specified parameters - in this case we discard multiple torsion info! */
1888 strcpy(format, asformat[nral_fmt-1]);
1889 strcat(format, ccformat);
1891 nread = sscanf(line, format, &cc[0], &cc[1], &cc[2], &cc[3], &cc[4], &cc[5],
1892 &cc[6], &cc[7], &cc[8], &cc[9], &cc[10], &cc[11], &cc[12]);
1894 if ((nread == NRFPA(ftype)) && (NRFPB(ftype) != 0))
1896 /* We only have to issue a warning if these atoms are perturbed! */
1898 for (j = 0; (j < nral); j++)
1900 bPert = bPert || PERTURBED(at->atom[param.a[j]]);
1903 if (bPert && *bWarn_copy_A_B)
1906 "Some parameters for bonded interaction involving perturbed atoms are specified explicitly in state A, but not B - copying A to B");
1907 warning(wi, errbuf);
1908 *bWarn_copy_A_B = FALSE;
1911 /* If only the A parameters were specified, copy them to the B state */
1912 /* The B-state parameters correspond to the first nrfpB
1913 * A-state parameters.
1915 for (j = 0; (j < NRFPB(ftype)); j++)
1917 cc[nread++] = cc[j];
1921 /* If nread was 0 or EOF, no parameters were read => use defaults.
1922 * If nread was nrfpA we copied above so nread=nrfp.
1923 * If nread was nrfp we are cool.
1924 * For F_LJC14_Q we allow supplying fudgeQQ only.
1925 * Anything else is an error!
1927 if ((nread != 0) && (nread != EOF) && (nread != NRFP(ftype)) &&
1928 !(ftype == F_LJC14_Q && nread == 1))
1930 gmx_fatal(FARGS, "Incorrect number of parameters - found %d, expected %d or %d for %s.",
1931 nread, NRFPA(ftype), NRFP(ftype),
1932 interaction_function[ftype].longname);
1935 for (j = 0; (j < nread); j++)
1940 /* Check whether we have to use the defaults */
1941 if (nread == NRFP(ftype))
1950 /* nread now holds the number of force parameters read! */
1955 /* When we have multiple terms it would be very dangerous to allow perturbations to a different atom type! */
1956 if (ftype == F_PDIHS)
1958 if ((nparam_defA != nparam_defB) || ((nparam_defA > 1 || nparam_defB > 1) && (param_defA != param_defB)))
1961 "Cannot automatically perturb a torsion with multiple terms to different form.\n"
1962 "Please specify perturbed parameters manually for this torsion in your topology!");
1963 warning_error(wi, errbuf);
1967 if (nread > 0 && nread < NRFPA(ftype))
1969 /* Issue an error, do not use defaults */
1970 sprintf(errbuf, "Not enough parameters, there should be at least %d (or 0 for defaults)", NRFPA(ftype));
1971 warning_error(wi, errbuf);
1974 if (nread == 0 || nread == EOF)
1978 if (interaction_function[ftype].flags & IF_VSITE)
1980 /* set them to NOTSET, will be calculated later */
1981 for (j = 0; (j < MAXFORCEPARAM); j++)
1983 param.c[j] = NOTSET;
1988 param.C1 = -1; /* flag to swap parity of vsite construction */
1995 fprintf(stderr, "NOTE: No default %s types, using zeroes\n",
1996 interaction_function[ftype].longname);
2000 sprintf(errbuf, "No default %s types", interaction_function[ftype].longname);
2001 warning_error(wi, errbuf);
2012 param.C0 = 360 - param.C0;
2015 param.C2 = -param.C2;
2022 /* We only have to issue a warning if these atoms are perturbed! */
2024 for (j = 0; (j < nral); j++)
2026 bPert = bPert || PERTURBED(at->atom[param.a[j]]);
2031 sprintf(errbuf, "No default %s types for perturbed atoms, "
2032 "using normal values", interaction_function[ftype].longname);
2033 warning(wi, errbuf);
2039 if ((ftype == F_PDIHS || ftype == F_ANGRES || ftype == F_ANGRESZ)
2040 && param.c[5] != param.c[2])
2042 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2043 " %s multiplicity can not be perturbed %f!=%f",
2044 get_warning_file(wi), get_warning_line(wi),
2045 interaction_function[ftype].longname,
2046 param.c[2], param.c[5]);
2049 if (IS_TABULATED(ftype) && param.c[2] != param.c[0])
2051 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2052 " %s table number can not be perturbed %d!=%d",
2053 get_warning_file(wi), get_warning_line(wi),
2054 interaction_function[ftype].longname,
2055 (int)(param.c[0]+0.5), (int)(param.c[2]+0.5));
2058 /* Dont add R-B dihedrals where all parameters are zero (no interaction) */
2059 if (ftype == F_RBDIHS)
2062 for (i = 0; i < NRFP(ftype); i++)
2064 if (param.c[i] != 0)
2075 /* Put the values in the appropriate arrays */
2076 add_param_to_list (&bond[ftype], ¶m);
2078 /* Push additional torsions from FF for ftype==9 if we have them.
2079 * We have already checked that the A/B states do not differ in this case,
2080 * so we do not have to double-check that again, or the vsite stuff.
2081 * In addition, those torsions cannot be automatically perturbed.
2083 if (bDef && ftype == F_PDIHS)
2085 for (i = 1; i < nparam_defA; i++)
2087 /* Advance pointer! */
2089 for (j = 0; (j < NRFPA(ftype)+NRFPB(ftype)); j++)
2091 param.c[j] = param_defA->c[j];
2093 /* And push the next term for this torsion */
2094 add_param_to_list (&bond[ftype], ¶m);
2099 void push_cmap(directive d, t_params bondtype[], t_params bond[],
2100 t_atoms *at, gpp_atomtype_t atype, char *line,
2103 const char *aaformat[MAXATOMLIST+1] =
2114 int i, j, nr, ftype, nral, nread, ncmap_params;
2116 int aa[MAXATOMLIST+1];
2119 t_param param, paramB, *param_defA, *param_defB;
2121 ftype = ifunc_index(d, 1);
2123 nr = bondtype[ftype].nr;
2126 nread = sscanf(line, aaformat[nral-1],
2127 &aa[0], &aa[1], &aa[2], &aa[3], &aa[4], &aa[5]);
2134 else if (nread == nral)
2136 ftype = ifunc_index(d, 1);
2139 /* Check for double atoms and atoms out of bounds */
2140 for (i = 0; i < nral; i++)
2142 if (aa[i] < 1 || aa[i] > at->nr)
2144 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2145 "Atom index (%d) in %s out of bounds (1-%d).\n"
2146 "This probably means that you have inserted topology section \"%s\"\n"
2147 "in a part belonging to a different molecule than you intended to.\n"
2148 "In that case move the \"%s\" section to the right molecule.",
2149 get_warning_file(wi), get_warning_line(wi),
2150 aa[i], dir2str(d), at->nr, dir2str(d), dir2str(d));
2153 for (j = i+1; (j < nral); j++)
2157 sprintf(errbuf, "Duplicate atom index (%d) in %s", aa[i], dir2str(d));
2158 warning(wi, errbuf);
2163 /* default force parameters */
2164 for (j = 0; (j < MAXATOMLIST); j++)
2166 param.a[j] = aa[j]-1;
2168 for (j = 0; (j < MAXFORCEPARAM); j++)
2173 /* Get the cmap type for this cmap angle */
2174 bFound = default_cmap_params(bondtype, at, atype, ¶m, FALSE, &cmap_type, &ncmap_params);
2176 /* We want exactly one parameter (the cmap type in state A (currently no state B) back */
2177 if (bFound && ncmap_params == 1)
2179 /* Put the values in the appropriate arrays */
2180 param.c[0] = cmap_type;
2181 add_param_to_list(&bond[ftype], ¶m);
2185 /* This is essentially the same check as in default_cmap_params() done one more time */
2186 gmx_fatal(FARGS, "Unable to assign a cmap type to torsion %d %d %d %d and %d\n",
2187 param.a[0]+1, param.a[1]+1, param.a[2]+1, param.a[3]+1, param.a[4]+1);
2193 void push_vsitesn(directive d, t_params bond[],
2194 t_atoms *at, char *line,
2198 int type, ftype, j, n, ret, nj, a;
2200 double *weight = NULL, weight_tot;
2203 /* default force parameters */
2204 for (j = 0; (j < MAXATOMLIST); j++)
2206 param.a[j] = NOTSET;
2208 for (j = 0; (j < MAXFORCEPARAM); j++)
2214 ret = sscanf(ptr, "%d%n", &a, &n);
2218 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2219 " Expected an atom index in section \"%s\"",
2220 get_warning_file(wi), get_warning_line(wi),
2226 ret = sscanf(ptr, "%d%n", &type, &n);
2228 ftype = ifunc_index(d, type);
2234 ret = sscanf(ptr, "%d%n", &a, &n);
2241 srenew(weight, nj+20);
2250 /* Here we use the A-state mass as a parameter.
2251 * Note that the B-state mass has no influence.
2253 weight[nj] = at->atom[atc[nj]].m;
2257 ret = sscanf(ptr, "%lf%n", &(weight[nj]), &n);
2261 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2262 " No weight or negative weight found for vsiten constructing atom %d (atom index %d)",
2263 get_warning_file(wi), get_warning_line(wi),
2268 gmx_fatal(FARGS, "Unknown vsiten type %d", type);
2270 weight_tot += weight[nj];
2278 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2279 " Expected more than one atom index in section \"%s\"",
2280 get_warning_file(wi), get_warning_line(wi),
2284 if (weight_tot == 0)
2286 gmx_fatal(FARGS, "[ file %s, line %d ]:\n"
2287 " The total mass of the construting atoms is zero",
2288 get_warning_file(wi), get_warning_line(wi));
2291 for (j = 0; j < nj; j++)
2293 param.a[1] = atc[j];
2295 param.c[1] = weight[j]/weight_tot;
2296 /* Put the values in the appropriate arrays */
2297 add_param_to_list (&bond[ftype], ¶m);
2304 void push_mol(int nrmols, t_molinfo mols[], char *pline, int *whichmol,
2312 if (sscanf(pline, "%s%d", type, &copies) != 2)
2318 /* search moleculename */
2319 for (i = 0; ((i < nrmols) && gmx_strcasecmp(type, *(mols[i].name))); i++)
2331 gmx_fatal(FARGS, "No such moleculetype %s", type);
2335 void init_block2(t_block2 *b2, int natom)
2340 snew(b2->nra, b2->nr);
2341 snew(b2->a, b2->nr);
2342 for (i = 0; (i < b2->nr); i++)
2348 void done_block2(t_block2 *b2)
2354 for (i = 0; (i < b2->nr); i++)
2364 void push_excl(char *line, t_block2 *b2)
2368 char base[STRLEN], format[STRLEN];
2370 if (sscanf(line, "%d", &i) == 0)
2375 if ((1 <= i) && (i <= b2->nr))
2383 fprintf(debug, "Unbound atom %d\n", i-1);
2387 strcpy(base, "%*d");
2390 strcpy(format, base);
2391 strcat(format, "%d");
2392 n = sscanf(line, format, &j);
2395 if ((1 <= j) && (j <= b2->nr))
2398 srenew(b2->a[i], ++(b2->nra[i]));
2399 b2->a[i][b2->nra[i]-1] = j;
2400 /* also add the reverse exclusion! */
2401 srenew(b2->a[j], ++(b2->nra[j]));
2402 b2->a[j][b2->nra[j]-1] = i;
2403 strcat(base, "%*d");
2407 gmx_fatal(FARGS, "Invalid Atomnr j: %d, b2->nr: %d\n", j, b2->nr);
2414 void b_to_b2(t_blocka *b, t_block2 *b2)
2419 for (i = 0; (i < b->nr); i++)
2421 for (j = b->index[i]; (j < b->index[i+1]); j++)
2424 srenew(b2->a[i], ++b2->nra[i]);
2425 b2->a[i][b2->nra[i]-1] = a;
2430 void b2_to_b(t_block2 *b2, t_blocka *b)
2436 for (i = 0; (i < b2->nr); i++)
2439 for (j = 0; (j < b2->nra[i]); j++)
2441 b->a[nra+j] = b2->a[i][j];
2445 /* terminate list */
2449 static int icomp(const void *v1, const void *v2)
2451 return (*((atom_id *) v1))-(*((atom_id *) v2));
2454 void merge_excl(t_blocka *excl, t_block2 *b2)
2464 else if (b2->nr != excl->nr)
2466 gmx_fatal(FARGS, "DEATH HORROR: b2->nr = %d, while excl->nr = %d",
2471 fprintf(debug, "Entering merge_excl\n");
2474 /* First copy all entries from excl to b2 */
2477 /* Count and sort the exclusions */
2479 for (i = 0; (i < b2->nr); i++)
2483 /* remove double entries */
2484 qsort(b2->a[i], (size_t)b2->nra[i], (size_t)sizeof(b2->a[i][0]), icomp);
2486 for (j = 1; (j < b2->nra[i]); j++)
2488 if (b2->a[i][j] != b2->a[i][k-1])
2490 b2->a[i][k] = b2->a[i][j];
2499 srenew(excl->a, excl->nra);
2504 int add_atomtype_decoupled(t_symtab *symtab, gpp_atomtype_t at,
2505 t_nbparam ***nbparam, t_nbparam ***pair)
2511 /* Define an atom type with all parameters set to zero (no interactions) */
2514 /* Type for decoupled atoms could be anything,
2515 * this should be changed automatically later when required.
2517 atom.ptype = eptAtom;
2518 for (i = 0; (i < MAXFORCEPARAM); i++)
2523 nr = add_atomtype(at, symtab, &atom, "decoupled", ¶m, -1, 0.0, 0.0, 0.0, 0, 0, 0);
2525 /* Add space in the non-bonded parameters matrix */
2526 realloc_nb_params(at, nbparam, pair);
2531 static void convert_pairs_to_pairsQ(t_params *plist,
2532 real fudgeQQ, t_atoms *atoms)
2534 t_param *paramp1, *paramp2, *paramnew;
2535 int i, j, p1nr, p2nr, p2newnr;
2537 /* Add the pair list to the pairQ list */
2538 p1nr = plist[F_LJ14].nr;
2539 p2nr = plist[F_LJC14_Q].nr;
2540 p2newnr = p1nr + p2nr;
2541 snew(paramnew, p2newnr);
2543 paramp1 = plist[F_LJ14].param;
2544 paramp2 = plist[F_LJC14_Q].param;
2546 /* Fill in the new F_LJC14_Q array with the old one. NOTE:
2547 it may be possible to just ADD the converted F_LJ14 array
2548 to the old F_LJC14_Q array, but since we have to create
2549 a new sized memory structure, better just to deep copy it all.
2552 for (i = 0; i < p2nr; i++)
2554 /* Copy over parameters */
2555 for (j = 0; j < 5; j++) /* entries are 0-4 for F_LJC14_Q */
2557 paramnew[i].c[j] = paramp2[i].c[j];
2560 /* copy over atoms */
2561 for (j = 0; j < 2; j++)
2563 paramnew[i].a[j] = paramp2[i].a[j];
2567 for (i = p2nr; i < p2newnr; i++)
2571 /* Copy over parameters */
2572 paramnew[i].c[0] = fudgeQQ;
2573 paramnew[i].c[1] = atoms->atom[paramp1[j].a[0]].q;
2574 paramnew[i].c[2] = atoms->atom[paramp1[j].a[1]].q;
2575 paramnew[i].c[3] = paramp1[j].c[0];
2576 paramnew[i].c[4] = paramp1[j].c[1];
2578 /* copy over atoms */
2579 paramnew[i].a[0] = paramp1[j].a[0];
2580 paramnew[i].a[1] = paramp1[j].a[1];
2583 /* free the old pairlists */
2584 sfree(plist[F_LJC14_Q].param);
2585 sfree(plist[F_LJ14].param);
2587 /* now assign the new data to the F_LJC14_Q structure */
2588 plist[F_LJC14_Q].param = paramnew;
2589 plist[F_LJC14_Q].nr = p2newnr;
2591 /* Empty the LJ14 pairlist */
2592 plist[F_LJ14].nr = 0;
2593 plist[F_LJ14].param = NULL;
2596 static void generate_LJCpairsNB(t_molinfo *mol, int nb_funct, t_params *nbp)
2598 int n, ntype, i, j, k;
2605 atom = mol->atoms.atom;
2607 ntype = sqrt(nbp->nr);
2609 for (i = 0; i < MAXATOMLIST; i++)
2611 param.a[i] = NOTSET;
2613 for (i = 0; i < MAXFORCEPARAM; i++)
2615 param.c[i] = NOTSET;
2618 /* Add a pair interaction for all non-excluded atom pairs */
2620 for (i = 0; i < n; i++)
2622 for (j = i+1; j < n; j++)
2625 for (k = excl->index[i]; k < excl->index[i+1]; k++)
2627 if (excl->a[k] == j)
2634 if (nb_funct != F_LJ)
2636 gmx_fatal(FARGS, "Can only generate non-bonded pair interactions for Van der Waals type Lennard-Jones");
2640 param.c[0] = atom[i].q;
2641 param.c[1] = atom[j].q;
2642 param.c[2] = nbp->param[ntype*atom[i].type+atom[j].type].c[0];
2643 param.c[3] = nbp->param[ntype*atom[i].type+atom[j].type].c[1];
2644 add_param_to_list(&mol->plist[F_LJC_PAIRS_NB], ¶m);
2650 static void set_excl_all(t_blocka *excl)
2654 /* Get rid of the current exclusions and exclude all atom pairs */
2656 excl->nra = nat*nat;
2657 srenew(excl->a, excl->nra);
2659 for (i = 0; i < nat; i++)
2662 for (j = 0; j < nat; j++)
2667 excl->index[nat] = k;
2670 static void decouple_atoms(t_atoms *atoms, int atomtype_decouple,
2671 int couple_lam0, int couple_lam1)
2675 for (i = 0; i < atoms->nr; i++)
2677 if (couple_lam0 == ecouplamNONE || couple_lam0 == ecouplamVDW)
2679 atoms->atom[i].q = 0.0;
2681 if (couple_lam0 == ecouplamNONE || couple_lam0 == ecouplamQ)
2683 atoms->atom[i].type = atomtype_decouple;
2685 if (couple_lam1 == ecouplamNONE || couple_lam1 == ecouplamVDW)
2687 atoms->atom[i].qB = 0.0;
2689 if (couple_lam1 == ecouplamNONE || couple_lam1 == ecouplamQ)
2691 atoms->atom[i].typeB = atomtype_decouple;
2696 void convert_moltype_couple(t_molinfo *mol, int atomtype_decouple, real fudgeQQ,
2697 int couple_lam0, int couple_lam1,
2698 gmx_bool bCoupleIntra, int nb_funct, t_params *nbp)
2700 convert_pairs_to_pairsQ(mol->plist, fudgeQQ, &mol->atoms);
2703 generate_LJCpairsNB(mol, nb_funct, nbp);
2704 set_excl_all(&mol->excls);
2706 decouple_atoms(&mol->atoms, atomtype_decouple, couple_lam0, couple_lam1);