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.
37 /* This file is completely threadsafe - keep it that way! */
45 #include "gromacs/utility/cstringutil.h"
46 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/utility/futil.h"
50 #include "gromacs/fileio/gmxfio.h"
51 #include "fflibutil.h"
52 #include "gromacs/utility/fatalerror.h"
55 /* Number of control atoms for each 'add' type.
57 * There are 11 types of adding hydrogens, numbered from 1 thru
58 * 11. Each of these has a specific number of control atoms, that
59 * determine how the hydrogens are added. Here these number are
60 * given. Because arrays start at 0, an extra dummy for index 0 is
63 const int ncontrol[] = { -1, 3, 3, 3, 3, 4, 3, 1, 3, 3, 1, 1 };
64 #define maxcontrol asize(ncontrol)
66 int compaddh(const void *a, const void *b)
70 ah = (t_hackblock *)a;
71 bh = (t_hackblock *)b;
72 return gmx_strcasecmp(ah->name, bh->name);
75 void print_ab(FILE *out, t_hack *hack, char *nname)
79 fprintf(out, "%d\t%d\t%s", hack->nr, hack->tp, nname);
80 for (i = 0; (i < hack->nctl); i++)
82 fprintf(out, "\t%s", hack->a[i]);
88 void read_ab(char *line, const char *fn, t_hack *hack)
94 ns = sscanf(line, "%d%d%s%s%s%s%s", &nh, &tp, hn, a[0], a[1], a[2], a[3]);
97 gmx_fatal(FARGS, "wrong format in input file %s on line\n%s\n", fn, line);
102 if ((tp < 1) || (tp >= maxcontrol))
104 gmx_fatal(FARGS, "Error in hdb file %s:\nH-type should be in 1-%d. Offending line:\n%s", fn, maxcontrol-1, line);
108 if ((hack->nctl != ncontrol[hack->tp]) && (ncontrol[hack->tp] != -1))
110 gmx_fatal(FARGS, "Error in hdb file %s:\nWrong number of control atoms (%d iso %d) on line:\n%s\n", fn, hack->nctl, ncontrol[hack->tp], line);
112 for (i = 0; (i < hack->nctl); i++)
114 hack->a[i] = strdup(a[i]);
121 hack->nname = strdup(hn);
125 for (i = 0; i < DIM; i++)
127 hack->newx[i] = NOTSET;
131 static void read_h_db_file(const char *hfn, int *nahptr, t_hackblock **ah)
134 char filebase[STRLEN], line[STRLEN], buf[STRLEN];
140 fprintf(debug, "Hydrogen Database (%s):\n", hfn);
143 fflib_filename_base(hfn, filebase, STRLEN);
144 /* Currently filebase is read and set, but not used.
145 * hdb entries from any hdb file and be applied to rtp entries
149 in = fflib_open(hfn);
153 while (fgets2(line, STRLEN-1, in))
155 if (sscanf(line, "%s%n", buf, &n) != 1)
157 fprintf(stderr, "Error in hdb file: nah = %d\nline = '%s'\n",
163 fprintf(debug, "%s", buf);
166 clear_t_hackblock(&aah[nah]);
167 aah[nah].name = strdup(buf);
168 aah[nah].filebase = strdup(filebase);
170 if (sscanf(line+n, "%d", &nab) == 1)
174 fprintf(debug, " %d\n", nab);
176 snew(aah[nah].hack, nab);
177 aah[nah].nhack = nab;
178 for (i = 0; (i < nab); i++)
182 gmx_fatal(FARGS, "Expected %d lines of hydrogens, found only %d "
183 "while reading Hydrogen Database %s residue %s",
184 nab, i-1, aah[nah].name, hfn);
186 if (NULL == fgets(buf, STRLEN, in))
188 gmx_fatal(FARGS, "Error reading from file %s", hfn);
190 read_ab(buf, hfn, &(aah[nah].hack[i]));
197 /* Sort the list (necessary to be able to use bsearch */
198 qsort(aah, nah, (size_t)sizeof(**ah), compaddh);
202 dump_h_db(hfn,nah,aah);
209 int read_h_db(const char *ffdir, t_hackblock **ah)
216 /* Read the hydrogen database file(s).
217 * Do not generate an error when no files are found.
219 nhdbf = fflib_search_file_end(ffdir, ".hdb", FALSE, &hdbf);
222 for (f = 0; f < nhdbf; f++)
224 read_h_db_file(hdbf[f], &nah, ah);
232 t_hackblock *search_h_db(int nh, t_hackblock ah[], char *key)
234 t_hackblock ahkey, *result;
243 result = (t_hackblock *)bsearch(&ahkey, ah, nh, (size_t)sizeof(ah[0]), compaddh);