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37 /* This file is completely threadsafe - keep it that way! */
48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/gmxpreprocess/fflibutil.h"
50 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
51 #include "gromacs/gmxpreprocess/gpp_nextnb.h"
52 #include "gromacs/gmxpreprocess/grompp-impl.h"
53 #include "gromacs/gmxpreprocess/notset.h"
54 #include "gromacs/gmxpreprocess/pdb2top.h"
55 #include "gromacs/gmxpreprocess/toppush.h"
56 #include "gromacs/math/utilities.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/mdtypes/md_enums.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/utility/smalloc.h"
64 static void rd_nm2type_file(const std::string &filename, int *nnm, t_nm2type **nmp)
68 char libfilename[128];
69 char format[128], f1[128];
70 char buf[1024], elem[16], type[16], nbbuf[16], **newbuf;
71 int i, nb, nnnm, line = 1;
73 t_nm2type *nm2t = nullptr;
75 fp = fflib_open(filename);
78 gmx_fatal(FARGS, "Can not find %s in library directory", filename.c_str());
85 /* Read a line from the file */
86 bCont = (fgets2(buf, 1023, fp) != nullptr);
92 if (sscanf(buf, "%s%s%lf%lf%d", elem, type, &qq, &mm, &nb) == 5)
94 /* If we can read the first four, there probably is more */
96 snew(nm2t[nnnm].blen, nb);
100 strcpy(format, "%*s%*s%*s%*s%*s");
101 for (i = 0; (i < nb); i++)
103 /* Complicated format statement */
106 if (sscanf(buf, f1, nbbuf, &(nm2t[nnnm].blen[i])) != 2)
108 gmx_fatal(FARGS, "Error on line %d of %s", line, libfilename);
110 newbuf[i] = gmx_strdup(nbbuf);
111 strcat(format, "%*s%*s");
118 nm2t[nnnm].elem = gmx_strdup(elem);
119 nm2t[nnnm].type = gmx_strdup(type);
122 nm2t[nnnm].nbonds = nb;
123 nm2t[nnnm].bond = newbuf;
136 t_nm2type *rd_nm2type(const char *ffdir, int *nnm)
138 std::vector<std::string> ff = fflib_search_file_end(ffdir, ".n2t", FALSE);
140 t_nm2type *nm = nullptr;
141 for (const auto &filename : ff)
143 rd_nm2type_file(filename, nnm, &nm);
148 void dump_nm2type(FILE *fp, int nnm, t_nm2type nm2t[])
152 fprintf(fp, "; nm2type database\n");
153 for (i = 0; (i < nnm); i++)
155 fprintf(fp, "%-8s %-8s %8.4f %8.4f %-4d",
156 nm2t[i].elem, nm2t[i].type,
157 nm2t[i].q, nm2t[i].m, nm2t[i].nbonds);
158 for (j = 0; (j < nm2t[i].nbonds); j++)
160 fprintf(fp, " %-5s %6.4f", nm2t[i].bond[j], nm2t[i].blen[j]);
167 ematchNone, ematchWild, ematchElem, ematchExact, ematchNR
170 static int match_str(const char *atom, const char *template_string)
172 if (!atom || !template_string)
176 else if (gmx_strcasecmp(atom, template_string) == 0)
180 else if (atom[0] == template_string[0])
184 else if (strcmp(template_string, "*") == 0)
194 int nm2type(int nnm, t_nm2type nm2t[], t_symtab *tab, t_atoms *atoms,
195 gpp_atomtype *atype, int *nbonds, t_params *bonds)
199 int i, j, k, m, n, nresolved, nb, maxbond, ai, aj, best, im, nqual[2][ematchNR];
200 int *bbb, *n_mask, *m_mask, **match;
201 char *aname_i, *aname_m, *aname_n, *type;
207 for (i = 0; (i < atoms->nr); i++)
209 maxbond = std::max(maxbond, nbonds[i]);
213 fprintf(debug, "Max number of bonds per atom is %d\n", maxbond);
216 snew(n_mask, maxbond);
217 snew(m_mask, maxbond);
218 snew(match, maxbond);
219 for (i = 0; (i < maxbond); i++)
221 snew(match[i], maxbond);
225 for (i = 0; (i < atoms->nr); i++)
227 aname_i = *atoms->atomname[i];
229 for (j = 0; (j < bonds->nr); j++)
231 ai = bonds->param[j].ai();
232 aj = bonds->param[j].aj();
244 gmx_fatal(FARGS, "Counting number of bonds nb = %d, nbonds[%d] = %d",
249 fprintf(debug, "%4s has bonds to", aname_i);
250 for (j = 0; (j < nb); j++)
252 fprintf(debug, " %4s", *atoms->atomname[bbb[j]]);
254 fprintf(debug, "\n");
257 for (k = 0; (k < ematchNR); k++)
262 /* First check for names */
263 for (k = 0; (k < nnm); k++)
265 if (nm2t[k].nbonds == nb)
267 im = match_str(*atoms->atomname[i], nm2t[k].elem);
270 for (j = 0; (j < ematchNR); j++)
275 /* Fill a matrix with matching quality */
276 for (m = 0; (m < nb); m++)
278 aname_m = *atoms->atomname[bbb[m]];
279 for (n = 0; (n < nb); n++)
281 aname_n = nm2t[k].bond[n];
282 match[m][n] = match_str(aname_m, aname_n);
285 /* Now pick the best matches */
286 for (m = 0; (m < nb); m++)
291 for (j = ematchNR-1; (j > 0); j--)
293 for (m = 0; (m < nb); m++)
295 for (n = 0; (n < nb); n++)
297 if ((n_mask[n] == 0) &&
308 if ((nqual[cur][ematchExact]+
309 nqual[cur][ematchElem]+
310 nqual[cur][ematchWild]) == nb)
312 if ((nqual[cur][ematchExact] > nqual[prev][ematchExact]) ||
314 ((nqual[cur][ematchExact] == nqual[prev][ematchExact]) &&
315 (nqual[cur][ematchElem] > nqual[prev][ematchElem])) ||
317 ((nqual[cur][ematchExact] == nqual[prev][ematchExact]) &&
318 (nqual[cur][ematchElem] == nqual[prev][ematchElem]) &&
319 (nqual[cur][ematchWild] > nqual[prev][ematchWild])))
335 type = nm2t[best].type;
337 if ((k = get_atomtype_type(type, atype)) == NOTSET)
339 atoms->atom[i].qB = alpha;
340 atoms->atom[i].m = atoms->atom[i].mB = mm;
341 k = add_atomtype(atype, tab, &(atoms->atom[i]), type, param,
342 atoms->atom[i].type, atomnr);
344 atoms->atom[i].type = k;
345 atoms->atom[i].typeB = k;
346 atoms->atom[i].q = qq;
347 atoms->atom[i].qB = qq;
348 atoms->atom[i].m = mm;
349 atoms->atom[i].mB = mm;
354 fprintf(stderr, "Can not find forcefield for atom %s-%d with %d bonds\n",
355 *atoms->atomname[i], i+1, nb);