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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
35 /* This file is completely threadsafe - keep it that way! */
43 #include "gmx_fatal.h"
46 static void atom_not_found(int fatal_errno,const char *file,int line,
47 const char *atomname,int resind,
49 const char *bondtype,gmx_bool bAllowMissing)
51 char message_buffer[BUFSIZE];
52 if (strcmp(bondtype,"check") != 0)
54 if (0 != strcmp(bondtype, "atom"))
56 snprintf(message_buffer, 1024,
57 "Residue %d named %s of a molecule in the input file was mapped\n"
58 "to an entry in the topology database, but the atom %s used in\n"
59 "an interaction of type %s in that entry is not found in the\n"
60 "input file. Perhaps your atom and/or residue naming needs to be\n"
62 resind+1, resname, atomname, bondtype);
66 snprintf(message_buffer, 1024,
67 "Residue %d named %s of a molecule in the input file was mapped\n"
68 "to an entry in the topology database, but the atom %s used in\n"
69 "that entry is not found in the input file. Perhaps your atom\n"
70 "and/or residue naming needs to be fixed.\n",
71 resind+1, resname, atomname);
75 gmx_warning("WARNING: %s", message_buffer);
79 gmx_fatal(fatal_errno,file,line,message_buffer);
84 atom_id search_atom(const char *type,int start,
86 const char *bondtype,gmx_bool bAllowMissing)
89 gmx_bool bPrevious,bNext;
90 int natoms = atoms->nr;
91 t_atom *at = atoms->atom;
92 char ** const * anm = atoms->atomname;
94 bPrevious = (strchr(type,'-') != NULL);
95 bNext = (strchr(type,'+') != NULL);
98 resind = at[start].resind;
100 /* The next residue */
102 while ((start<natoms) && (at[start].resind == resind))
105 resind = at[start].resind;
108 for(i=start; (i<natoms) && (bNext || (at[i].resind == resind)); i++) {
109 if (anm[i] && gmx_strcasecmp(type,*(anm[i]))==0)
112 if (!(bNext && at[start].resind==at[natoms-1].resind))
114 atom_not_found(FARGS,type,at[start].resind,*atoms->resinfo[resind].name,bondtype,bAllowMissing);
118 /* The previous residue */
121 resind = at[start-1].resind;
122 for(i=start-1; (i>=0) /*&& (at[i].resind == resind)*/; i--)
123 if (gmx_strcasecmp(type,*(anm[i]))==0)
127 atom_not_found(FARGS,type,at[start].resind,*atoms->resinfo[resind].name,bondtype,bAllowMissing);
133 void set_at(t_atom *at,real m,real q,int type,int resind)