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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
49 #include "fflibutil.h"
50 #include "hackblock.h"
51 #include "gmx_fatal.h"
61 static void get_xlatoms(const char *fn,FILE *fp,
62 int *nptr,t_xlate_atom **xlptr)
64 char filebase[STRLEN];
66 char rbuf[1024],abuf[1024],repbuf[1024],dumbuf[1024];
71 fflib_filename_base(fn,filebase,STRLEN);
76 while (get_a_line(fp,line,STRLEN))
78 na = sscanf(line,"%s%s%s%s",rbuf,abuf,repbuf,dumbuf);
79 /* Check if we are reading an old format file with the number of items
82 if (na == 1 && n == *nptr && sscanf(rbuf,"%d",&idum) == 1)
88 gmx_fatal(FARGS,"Expected a residue name and two atom names in file '%s', not '%s'",fn,line);
92 xl[n].filebase = strdup(filebase);
94 /* Use wildcards... */
95 if (strcmp(rbuf,"*") != 0)
97 xl[n].res = strdup(rbuf);
104 /* Replace underscores in the string by spaces */
105 while ((_ptr = strchr(abuf,'_')) != 0)
110 xl[n].atom = strdup(abuf);
111 xl[n].replace = strdup(repbuf);
119 static void done_xlatom(int nxlate,t_xlate_atom *xlatom)
123 for(i=0; (i<nxlate); i++)
125 sfree(xlatom[i].filebase);
126 if (xlatom[i].res != NULL)
128 sfree(xlatom[i].res);
130 sfree(xlatom[i].atom);
131 sfree(xlatom[i].replace);
136 void rename_atoms(const char *xlfile,const char *ffdir,
137 t_atoms *atoms,t_symtab *symtab,const t_restp *restp,
138 bool bResname,gmx_residuetype_t rt,bool bReorderNum,
142 int nxlate,a,i,resind;
143 t_xlate_atom *xlatom;
146 char c,*rnm,atombuf[32],*ptr0,*ptr1;
147 bool bReorderedNum,bRenamed,bMatch;
153 fp = libopen(xlfile);
154 get_xlatoms(xlfile,fp,&nxlate,&xlatom);
159 nf = fflib_search_file_end(ffdir,".arn",FALSE,&f);
162 fp = fflib_open(f[i]);
163 get_xlatoms(f[i],fp,&nxlate,&xlatom);
170 for(a=0; (a<atoms->nr); a++)
172 resind = atoms->atom[a].resind;
175 rnm = *(atoms->resinfo[resind].name);
179 rnm = *(atoms->resinfo[resind].rtp);
182 strcpy(atombuf,*(atoms->atomname[a]));
183 bReorderedNum = FALSE;
186 if (isdigit(atombuf[0]))
189 for (i=0; ((size_t)i<strlen(atombuf)-1); i++)
191 atombuf[i] = atombuf[i+1];
194 bReorderedNum = TRUE;
198 for(i=0; (i<nxlate) && !bRenamed; i++) {
199 /* Check if the base file name of the rtp and arn entry match */
201 gmx_strcasecmp(restp[resind].filebase,xlatom[i].filebase) == 0)
203 /* Match the residue name */
204 bMatch = (xlatom[i].res == NULL ||
205 (gmx_strcasecmp("protein",xlatom[i].res) == 0 &&
206 gmx_residuetype_is_protein(rt,rnm)) ||
207 (gmx_strcasecmp("DNA",xlatom[i].res) == 0 &&
208 gmx_residuetype_is_dna(rt,rnm)) ||
209 (gmx_strcasecmp("RNA",xlatom[i].res) == 0 &&
210 gmx_residuetype_is_rna(rt,rnm)));
214 ptr1 = xlatom[i].res;
215 while (ptr0[0] != '\0' && ptr1[0] != '\0' &&
216 (ptr0[0] == ptr1[0] || ptr1[0] == '?'))
221 bMatch = (ptr0[0] == '\0' && ptr1[0] == '\0');
223 if (bMatch && strcmp(atombuf,xlatom[i].atom) == 0)
225 /* We have a match. */
226 /* Don't free the old atomname,
227 * since it might be in the symtab.
229 ptr0 = strdup(xlatom[i].replace);
232 printf("Renaming atom '%s' in residue %d %s to '%s'\n",
234 atoms->resinfo[resind].nr,
235 *atoms->resinfo[resind].name,
238 atoms->atomname[a] = put_symtab(symtab,ptr0);
243 if (bReorderedNum && !bRenamed)
245 atoms->atomname[a] = put_symtab(symtab,atombuf);
249 done_xlatom(nxlate,xlatom);