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37 /* This file is completely threadsafe - keep it that way! */
45 #include "gromacs/utility/cstringutil.h"
46 #include "gromacs/utility/fatalerror.h"
47 #include "gromacs/utility/snprintf.h"
50 static void atom_not_found(int fatal_errno, const char *file, int line,
51 const char *atomname, int resind,
53 const char *bondtype, gmx_bool bAllowMissing)
55 char message_buffer[BUFSIZE];
56 if (strcmp(bondtype, "check") != 0)
58 if (0 != strcmp(bondtype, "atom"))
60 snprintf(message_buffer, 1024,
61 "Residue %d named %s of a molecule in the input file was mapped\n"
62 "to an entry in the topology database, but the atom %s used in\n"
63 "an interaction of type %s in that entry is not found in the\n"
64 "input file. Perhaps your atom and/or residue naming needs to be\n"
66 resind+1, resname, atomname, bondtype);
70 snprintf(message_buffer, 1024,
71 "Residue %d named %s of a molecule in the input file was mapped\n"
72 "to an entry in the topology database, but the atom %s used in\n"
73 "that entry is not found in the input file. Perhaps your atom\n"
74 "and/or residue naming needs to be fixed.\n",
75 resind+1, resname, atomname);
79 gmx_warning("WARNING: %s", message_buffer);
83 gmx_fatal(fatal_errno, file, line, message_buffer);
88 atom_id search_atom(const char *type, int start,
90 const char *bondtype, gmx_bool bAllowMissing)
93 gmx_bool bPrevious, bNext;
94 int natoms = atoms->nr;
95 t_atom *at = atoms->atom;
96 char ** const * anm = atoms->atomname;
98 bPrevious = (strchr(type, '-') != NULL);
99 bNext = (strchr(type, '+') != NULL);
103 resind = at[start].resind;
106 /* The next residue */
108 while ((start < natoms) && (at[start].resind == resind))
114 resind = at[start].resind;
118 for (i = start; (i < natoms) && (bNext || (at[i].resind == resind)); i++)
120 if (anm[i] && gmx_strcasecmp(type, *(anm[i])) == 0)
125 if (!(bNext && at[start].resind == at[natoms-1].resind))
127 atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype, bAllowMissing);
132 /* The previous residue */
136 resind = at[start-1].resind;
138 for (i = start-1; (i >= 0) /*&& (at[i].resind == resind)*/; i--)
140 if (gmx_strcasecmp(type, *(anm[i])) == 0)
147 atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype, bAllowMissing);
154 search_res_atom(const char *type, int resind,
156 const char *bondtype, gmx_bool bAllowMissing)
160 for (i = 0; (i < atoms->nr); i++)
162 if (atoms->atom[i].resind == resind)
164 return search_atom(type, i, atoms, bondtype, bAllowMissing);
172 void set_at(t_atom *at, real m, real q, int type, int resind)