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38 /* This file is completely threadsafe - keep it that way! */
46 #include "gmx_fatal.h"
49 static void atom_not_found(int fatal_errno,const char *file,int line,
50 const char *atomname,int resind,
52 const char *bondtype,gmx_bool bAllowMissing)
54 char message_buffer[BUFSIZE];
55 if (strcmp(bondtype,"check") != 0)
57 if (0 != strcmp(bondtype, "atom"))
59 snprintf(message_buffer, 1024,
60 "Residue %d named %s of a molecule in the input file was mapped\n"
61 "to an entry in the topology database, but the atom %s used in\n"
62 "an interaction of type %s in that entry is not found in the\n"
63 "input file. Perhaps your atom and/or residue naming needs to be\n"
65 resind+1, resname, atomname, bondtype);
69 snprintf(message_buffer, 1024,
70 "Residue %d named %s of a molecule in the input file was mapped\n"
71 "to an entry in the topology database, but the atom %s used in\n"
72 "that entry is not found in the input file. Perhaps your atom\n"
73 "and/or residue naming needs to be fixed.\n",
74 resind+1, resname, atomname);
78 gmx_warning("WARNING: %s", message_buffer);
82 gmx_fatal(fatal_errno,file,line,message_buffer);
87 atom_id search_atom(const char *type,int start,
89 const char *bondtype,gmx_bool bAllowMissing)
92 gmx_bool bPrevious,bNext;
93 int natoms = atoms->nr;
94 t_atom *at = atoms->atom;
95 char ** const * anm = atoms->atomname;
97 bPrevious = (strchr(type,'-') != NULL);
98 bNext = (strchr(type,'+') != NULL);
101 resind = at[start].resind;
103 /* The next residue */
105 while ((start<natoms) && (at[start].resind == resind))
108 resind = at[start].resind;
111 for(i=start; (i<natoms) && (bNext || (at[i].resind == resind)); i++) {
112 if (anm[i] && gmx_strcasecmp(type,*(anm[i]))==0)
115 if (!(bNext && at[start].resind==at[natoms-1].resind))
117 atom_not_found(FARGS,type,at[start].resind,*atoms->resinfo[resind].name,bondtype,bAllowMissing);
121 /* The previous residue */
124 resind = at[start-1].resind;
125 for(i=start-1; (i>=0) /*&& (at[i].resind == resind)*/; i--)
126 if (gmx_strcasecmp(type,*(anm[i]))==0)
130 atom_not_found(FARGS,type,at[start].resind,*atoms->resinfo[resind].name,bondtype,bAllowMissing);
136 void set_at(t_atom *at,real m,real q,int type,int resind)