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48 #include "gromacs/fileio/pdbio.h"
49 #include "gromacs/fileio/strdb.h"
50 #include "gromacs/gmxpreprocess/pdb2top.h"
51 #include "gromacs/legacyheaders/macros.h"
52 #include "gromacs/legacyheaders/typedefs.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/utility/cstringutil.h"
55 #include "gromacs/utility/smalloc.h"
63 c = toupper(fgetc(stdin));
65 while ((c != 'Y') && (c != 'N'));
70 t_specbond *get_specbonds(int *nspecbond)
72 const char *sbfile = "specbond.dat";
74 t_specbond *sb = NULL;
75 char r1buf[32], r2buf[32], a1buf[32], a2buf[32], nr1buf[32], nr2buf[32];
81 nlines = get_lines(sbfile, &lines);
88 for (i = 0; (i < nlines); i++)
90 if (sscanf(lines[i], "%s%s%d%s%s%d%lf%s%s",
91 r1buf, a1buf, &nb1, r2buf, a2buf, &nb2, &length, nr1buf, nr2buf) != 9)
93 fprintf(stderr, "Invalid line '%s' in %s\n", lines[i], sbfile);
97 sb[n].res1 = gmx_strdup(r1buf);
98 sb[n].res2 = gmx_strdup(r2buf);
99 sb[n].newres1 = gmx_strdup(nr1buf);
100 sb[n].newres2 = gmx_strdup(nr2buf);
101 sb[n].atom1 = gmx_strdup(a1buf);
102 sb[n].atom2 = gmx_strdup(a2buf);
105 sb[n].length = length;
114 fprintf(stderr, "%d out of %d lines of %s converted successfully\n",
122 void done_specbonds(int nsb, t_specbond sb[])
126 for (i = 0; (i < nsb); i++)
132 sfree(sb[i].newres1);
133 sfree(sb[i].newres2);
137 static gmx_bool is_special(int nsb, t_specbond sb[], char *res, char *atom)
141 for (i = 0; (i < nsb); i++)
143 if (((strncmp(sb[i].res1, res, 3) == 0) &&
144 (gmx_strcasecmp(sb[i].atom1, atom) == 0)) ||
145 ((strncmp(sb[i].res2, res, 3) == 0) &&
146 (gmx_strcasecmp(sb[i].atom2, atom) == 0)))
154 static gmx_bool is_bond(int nsb, t_specbond sb[], t_atoms *pdba, int a1, int a2,
155 real d, int *index_sb, gmx_bool *bSwap)
158 char *at1, *at2, *res1, *res2;
160 at1 = *pdba->atomname[a1];
161 at2 = *pdba->atomname[a2];
162 res1 = *pdba->resinfo[pdba->atom[a1].resind].name;
163 res2 = *pdba->resinfo[pdba->atom[a2].resind].name;
167 fprintf(stderr, "Checking %s-%d %s-%d and %s-%d %s-%d: %g ",
168 res1, pdba->resinfo[pdba->atom[a1].resind].nr, at1, a1+1,
169 res2, pdba->resinfo[pdba->atom[a2].resind].nr, at2, a2+1, d);
172 for (i = 0; (i < nsb); i++)
175 if (((strncmp(sb[i].res1, res1, 3) == 0) &&
176 (gmx_strcasecmp(sb[i].atom1, at1) == 0) &&
177 (strncmp(sb[i].res2, res2, 3) == 0) &&
178 (gmx_strcasecmp(sb[i].atom2, at2) == 0)))
181 if ((0.9*sb[i].length < d) && (1.1*sb[i].length > d))
185 fprintf(stderr, "%g\n", sb[i].length);
190 if (((strncmp(sb[i].res1, res2, 3) == 0) &&
191 (gmx_strcasecmp(sb[i].atom1, at2) == 0) &&
192 (strncmp(sb[i].res2, res1, 3) == 0) &&
193 (gmx_strcasecmp(sb[i].atom2, at1) == 0)))
196 if ((0.9*sb[i].length < d) && (1.1*sb[i].length > d))
200 fprintf(stderr, "%g\n", sb[i].length);
208 fprintf(stderr, "\n");
213 static void rename_1res(t_atoms *pdba, int resind, char *newres, gmx_bool bVerbose)
217 printf("Using rtp entry %s for %s %d\n",
219 *pdba->resinfo[resind].name,
220 pdba->resinfo[resind].nr);
222 /* this used to free *resname, which messes up the symtab! */
223 snew(pdba->resinfo[resind].rtp, 1);
224 *pdba->resinfo[resind].rtp = gmx_strdup(newres);
227 int mk_specbonds(t_atoms *pdba, rvec x[], gmx_bool bInteractive,
228 t_ssbond **specbonds, gmx_bool bVerbose)
230 t_specbond *sb = NULL;
231 t_ssbond *bonds = NULL;
235 gmx_bool bDoit, bSwap;
237 int ai, aj, index_sb;
242 sb = get_specbonds(&nsb);
246 snew(specp, pdba->nr);
250 for (i = 0; (i < pdba->nr); i++)
252 /* Check if this atom is special and if it is not a double atom
253 * in the input that still needs to be removed.
255 if (is_special(nsb, sb, *pdba->resinfo[pdba->atom[i].resind].name,
256 *pdba->atomname[i]) &&
258 pdba->atom[sgp[nspec-1]].resind == pdba->atom[i].resind &&
259 gmx_strcasecmp(*pdba->atomname[sgp[nspec-1]],
260 *pdba->atomname[i]) == 0))
262 specp[nspec] = pdba->atom[i].resind;
267 /* distance matrix d[nspec][nspec] */
269 for (i = 0; (i < nspec); i++)
274 for (i = 0; (i < nspec); i++)
277 for (j = 0; (j < nspec); j++)
280 d[i][j] = std::sqrt(distance2(x[ai], x[aj]));
286 fprintf(stderr, "Special Atom Distance matrix:\n");
287 for (b = 0; (b < nspec); b += MAXCOL)
289 /* print resname/number column headings */
290 fprintf(stderr, "%8s%8s", "", "");
291 e = std::min(b+MAXCOL, nspec-1);
292 for (i = b; (i < e); i++)
294 sprintf(buf, "%s%d", *pdba->resinfo[pdba->atom[sgp[i]].resind].name,
295 pdba->resinfo[specp[i]].nr);
296 fprintf(stderr, "%8s", buf);
298 fprintf(stderr, "\n");
299 /* print atomname/number column headings */
300 fprintf(stderr, "%8s%8s", "", "");
301 e = std::min(b+MAXCOL, nspec-1);
302 for (i = b; (i < e); i++)
304 sprintf(buf, "%s%d", *pdba->atomname[sgp[i]], sgp[i]+1);
305 fprintf(stderr, "%8s", buf);
307 fprintf(stderr, "\n");
309 e = std::min(b+MAXCOL, nspec);
310 for (i = b+1; (i < nspec); i++)
312 sprintf(buf, "%s%d", *pdba->resinfo[pdba->atom[sgp[i]].resind].name,
313 pdba->resinfo[specp[i]].nr);
314 fprintf(stderr, "%8s", buf);
315 sprintf(buf, "%s%d", *pdba->atomname[sgp[i]], sgp[i]+1);
316 fprintf(stderr, "%8s", buf);
318 for (j = b; (j < e2); j++)
320 fprintf(stderr, " %7.3f", d[i][j]);
322 fprintf(stderr, "\n");
329 for (i = 0; (i < nspec); i++)
332 for (j = i+1; (j < nspec); j++)
335 if (is_bond(nsb, sb, pdba, ai, aj, d[i][j], &index_sb, &bSwap))
337 fprintf(stderr, "%s %s-%d %s-%d and %s-%d %s-%d%s",
338 bInteractive ? "Link" : "Linking",
339 *pdba->resinfo[pdba->atom[ai].resind].name,
340 pdba->resinfo[specp[i]].nr,
341 *pdba->atomname[ai], ai+1,
342 *pdba->resinfo[pdba->atom[aj].resind].name,
343 pdba->resinfo[specp[j]].nr,
344 *pdba->atomname[aj], aj+1,
345 bInteractive ? " (y/n) ?" : "...\n");
346 bDoit = bInteractive ? yesno() : TRUE;
350 /* Store the residue numbers in the bonds array */
351 bonds[nbonds].res1 = specp[i];
352 bonds[nbonds].res2 = specp[j];
353 bonds[nbonds].a1 = gmx_strdup(*pdba->atomname[ai]);
354 bonds[nbonds].a2 = gmx_strdup(*pdba->atomname[aj]);
355 /* rename residues */
358 rename_1res(pdba, specp[i], sb[index_sb].newres2, bVerbose);
359 rename_1res(pdba, specp[j], sb[index_sb].newres1, bVerbose);
363 rename_1res(pdba, specp[i], sb[index_sb].newres1, bVerbose);
364 rename_1res(pdba, specp[j], sb[index_sb].newres2, bVerbose);
372 for (i = 0; (i < nspec); i++)
380 done_specbonds(nsb, sb);