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37 /* This file is completely threadsafe - keep it that way! */
45 #include "gromacs/topology/atoms.h"
46 #include "gromacs/utility/cstringutil.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/snprintf.h"
51 static void atom_not_found(int fatal_errno,
60 char message_buffer[BUFSIZE];
61 if (strcmp(bondtype, "check") != 0)
63 if (0 != strcmp(bondtype, "atom"))
65 snprintf(message_buffer, 1024,
66 "Residue %d named %s of a molecule in the input file was mapped\n"
67 "to an entry in the topology database, but the atom %s used in\n"
68 "an interaction of type %s in that entry is not found in the\n"
69 "input file. Perhaps your atom and/or residue naming needs to be\n"
71 resind + 1, resname, atomname, bondtype);
75 snprintf(message_buffer, 1024,
76 "Residue %d named %s of a molecule in the input file was mapped\n"
77 "to an entry in the topology database, but the atom %s used in\n"
78 "that entry is not found in the input file. Perhaps your atom\n"
79 "and/or residue naming needs to be fixed.\n",
80 resind + 1, resname, atomname);
84 gmx_warning("WARNING: %s", message_buffer);
88 gmx_fatal(fatal_errno, file, line, "%s", message_buffer);
93 int search_atom(const char* type, int start, const t_atoms* atoms, const char* bondtype, bool bAllowMissing)
96 bool bPrevious, bNext;
97 int natoms = atoms->nr;
98 t_atom* at = atoms->atom;
99 char** const* anm = atoms->atomname;
101 bPrevious = (strchr(type, '-') != nullptr);
102 bNext = (strchr(type, '+') != nullptr);
106 resind = at[start].resind;
109 /* The next residue */
111 while ((start < natoms) && (at[start].resind == resind))
117 resind = at[start].resind;
121 for (i = start; (i < natoms) && (bNext || (at[i].resind == resind)); i++)
123 if (anm[i] && gmx_strcasecmp(type, *(anm[i])) == 0)
128 if (!(bNext && at[start].resind == at[natoms - 1].resind))
130 atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype,
136 /* The previous residue */
140 resind = at[start - 1].resind;
142 for (i = start - 1; (i >= 0) /*&& (at[i].resind == resind)*/; i--)
144 if (gmx_strcasecmp(type, *(anm[i])) == 0)
151 atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype,
158 int search_res_atom(const char* type, int resind, const t_atoms* atoms, const char* bondtype, bool bAllowMissing)
162 for (i = 0; (i < atoms->nr); i++)
164 if (atoms->atom[i].resind == resind)
166 return search_atom(type, i, atoms, bondtype, bAllowMissing);