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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,
48 const char *bondtype,gmx_bool bAllowMissing)
50 char message_buffer[BUFSIZE];
51 if (strcmp(bondtype,"check") != 0)
53 if (0 != strcmp(bondtype, "atom"))
55 snprintf(message_buffer, 1024,
56 "Atom %s is used in an interaction of type %s in the topology\n"
57 "database, but an atom of that name was not found in residue\n"
59 atomname,bondtype,resind+1);
63 snprintf(message_buffer, 1024,
64 "Atom %s is used in the topology database, but an atom of that\n"
65 "name was not found in residue number %d.\n",
70 gmx_warning("WARNING: %s", message_buffer);
74 gmx_fatal(fatal_errno,file,line,message_buffer);
79 atom_id search_atom(const char *type,int start,int natoms,t_atom at[],
81 const char *bondtype,gmx_bool bAllowMissing)
84 gmx_bool bPrevious,bNext;
86 bPrevious = (strchr(type,'-') != NULL);
87 bNext = (strchr(type,'+') != NULL);
90 resind = at[start].resind;
92 /* The next residue */
94 while ((start<natoms) && (at[start].resind == resind))
97 resind = at[start].resind;
100 for(i=start; (i<natoms) && (bNext || (at[i].resind == resind)); i++) {
101 if (anm[i] && gmx_strcasecmp(type,*(anm[i]))==0)
104 if (!(bNext && at[start].resind==at[natoms-1].resind))
105 atom_not_found(FARGS,type,at[start].resind,bondtype,bAllowMissing);
108 /* The previous residue */
111 resind = at[start-1].resind;
112 for(i=start-1; (i>=0) /*&& (at[i].resind == resind)*/; i--)
113 if (gmx_strcasecmp(type,*(anm[i]))==0)
116 atom_not_found(FARGS,type,at[start].resind,bondtype,bAllowMissing);
121 void set_at(t_atom *at,real m,real q,int type,int resind)