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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"
45 static void atom_not_found(int fatal_errno,const char *file,int line,
46 const char *atomname,int resind,
47 const char *bondtype,gmx_bool bDontQuit)
49 if (strcmp(bondtype,"check") != 0) {
51 gmx_warning("WARNING: Atom %s is used in an interaction of type %s in the\n"
52 "topology database, but an atom of that name was not found in\n"
53 "residue number %d.\n",
54 atomname,bondtype,resind+1);
56 gmx_fatal(fatal_errno,file,line,
57 "Atom %s is used in an interaction of type %s in the topology\n"
58 "database, but an atom of that name was not found in residue\n"
60 atomname,bondtype,resind+1);
65 atom_id search_atom(const char *type,int start,int natoms,t_atom at[],
67 const char *bondtype,gmx_bool bDontQuit)
70 gmx_bool bPrevious,bNext;
72 bPrevious = (strchr(type,'-') != NULL);
73 bNext = (strchr(type,'+') != NULL);
76 resind = at[start].resind;
78 /* The next residue */
80 while ((start<natoms) && (at[start].resind == resind))
83 resind = at[start].resind;
86 for(i=start; (i<natoms) && (bNext || (at[i].resind == resind)); i++) {
87 if (anm[i] && gmx_strcasecmp(type,*(anm[i]))==0)
90 if (!(bNext && at[start].resind==at[natoms-1].resind))
91 atom_not_found(FARGS,type,at[start].resind,bondtype,bDontQuit);
94 /* The previous residue */
97 resind = at[start-1].resind;
98 for(i=start-1; (i>=0) /*&& (at[i].resind == resind)*/; i--)
99 if (gmx_strcasecmp(type,*(anm[i]))==0)
102 atom_not_found(FARGS,type,at[start].resind,bondtype,bDontQuit);
107 void set_at(t_atom *at,real m,real q,int type,int resind)