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44 #include "gromacs/fileio/gmxfio.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/pbcutil/pbc.h"
47 #include "gromacs/topology/atoms.h"
48 #include "gromacs/topology/symtab.h"
49 #include "gromacs/utility/cstringutil.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/smalloc.h"
53 static int get_espresso_word(FILE *fp, char word[])
65 if (i == ' ' || i == '\n' || i == '\t')
94 while (i != EOF && ret == 0);
101 static int check_open_parenthesis(FILE *fp, int r,
102 const char *infile, const char *keyword)
114 r = get_espresso_word(fp, word);
121 gmx_fatal(FARGS, "Expected '{' after '%s' in file '%s'",
129 static int check_close_parenthesis(FILE *fp, int r,
130 const char *infile, const char *keyword)
142 r = get_espresso_word(fp, word);
149 gmx_fatal(FARGS, "Expected '}' after section '%s' in file '%s'",
158 espID, espPOS, espTYPE, espQ, espV, espF, espMOLECULE, espNR
160 static const char *const esp_prop[espNR] = {
161 "id", "pos", "type", "q", "v", "f",
165 void read_espresso_conf(const char *infile, char *title,
166 t_atoms *atoms, rvec x[], rvec *v, matrix box)
168 t_symtab *symtab = NULL;
170 char word[STRLEN], buf[STRLEN];
171 int level, r, nprop, p, i, m, molnr;
174 gmx_bool bFoundParticles, bFoundProp, bFoundVariable, bMol;
181 // TODO: The code does not understand titles it writes...
186 fp = gmx_fio_fopen(infile, "r");
188 bFoundParticles = FALSE;
189 bFoundVariable = FALSE;
192 while ((r = get_espresso_word(fp, word)))
194 if (level == 1 && std::strcmp(word, "particles") == 0 && !bFoundParticles)
196 bFoundParticles = TRUE;
197 level += check_open_parenthesis(fp, r, infile, "particles");
199 while (level == 2 && (r = get_espresso_word(fp, word)))
202 for (p = 0; p < espNR; p++)
204 if (strcmp(word, esp_prop[p]) == 0)
208 /* printf(" prop[%d] = %s\n",nprop-1,esp_prop[prop[nprop-1]]); */
211 if (!bFoundProp && word[0] != '}')
213 gmx_fatal(FARGS, "Can not read Espresso files with particle property '%s'", word);
215 if (bFoundProp && p == espMOLECULE)
226 while (level > 0 && (r = get_espresso_word(fp, word)))
238 for (p = 0; p < nprop; p++)
243 r = get_espresso_word(fp, word);
247 for (m = 0; m < 3; m++)
249 r = get_espresso_word(fp, word);
250 sscanf(word, "%lf", &d);
255 r = get_espresso_word(fp, word);
256 atoms->atom[i].type = std::strtol(word, NULL, 10);
259 r = get_espresso_word(fp, word);
260 sscanf(word, "%lf", &d);
261 atoms->atom[i].q = d;
264 for (m = 0; m < 3; m++)
266 r = get_espresso_word(fp, word);
267 sscanf(word, "%lf", &d);
272 for (m = 0; m < 3; m++)
274 r = get_espresso_word(fp, word);
279 r = get_espresso_word(fp, word);
280 molnr = std::strtol(word, NULL, 10);
282 atoms->resinfo[atoms->atom[i-1].resind].nr != molnr)
284 atoms->atom[i].resind =
285 (i == 0 ? 0 : atoms->atom[i-1].resind+1);
286 atoms->resinfo[atoms->atom[i].resind].nr = molnr;
287 atoms->resinfo[atoms->atom[i].resind].ic = ' ';
288 atoms->resinfo[atoms->atom[i].resind].chainid = ' ';
289 atoms->resinfo[atoms->atom[i].resind].chainnum = molnr; /* Not sure if this is right? */
293 atoms->atom[i].resind = atoms->atom[i-1].resind;
298 /* Generate an atom name from the particle type */
299 sprintf(buf, "T%d", atoms->atom[i].type);
300 atoms->atomname[i] = put_symtab(symtab, buf);
303 if (i == 0 || atoms->atom[i].resind != atoms->atom[i-1].resind)
305 atoms->resinfo[atoms->atom[i].resind].name =
306 put_symtab(symtab, "MOL");
311 /* Residue number is the atom number */
312 atoms->atom[i].resind = i;
313 /* Generate an residue name from the particle type */
314 if (atoms->atom[i].type < 26)
316 sprintf(buf, "T%c", 'A'+atoms->atom[i].type);
320 sprintf(buf, "T%c%c",
321 'A'+atoms->atom[i].type/26, 'A'+atoms->atom[i].type%26);
323 t_atoms_set_resinfo(atoms, i, symtab, buf, i, ' ', 0, ' ');
333 atoms->nres = atoms->nr;
337 gmx_fatal(FARGS, "Internal inconsistency in Espresso routines, read %d atoms, expected %d atoms", i, atoms->nr);
340 else if (level == 1 && std::strcmp(word, "variable") == 0 && !bFoundVariable)
342 bFoundVariable = TRUE;
343 level += check_open_parenthesis(fp, r, infile, "variable");
344 while (level == 2 && (r = get_espresso_word(fp, word)))
346 if (level == 2 && std::strcmp(word, "box_l") == 0)
348 for (m = 0; m < 3; m++)
350 r = get_espresso_word(fp, word);
351 sscanf(word, "%lf", &d);
354 level += check_close_parenthesis(fp, r, infile, "box_l");
368 if (!bFoundParticles)
370 fprintf(stderr, "Did not find a particles section in Espresso file '%s'\n",
377 int get_espresso_coordnum(const char *infile)
381 int natoms, level, r;
382 gmx_bool bFoundParticles;
386 fp = gmx_fio_fopen(infile, "r");
388 bFoundParticles = FALSE;
390 while ((r = get_espresso_word(fp, word)) && !bFoundParticles)
392 if (level == 1 && strcmp(word, "particles") == 0 && !bFoundParticles)
394 bFoundParticles = TRUE;
395 level += check_open_parenthesis(fp, r, infile, "particles");
396 while (level > 0 && (r = get_espresso_word(fp, word)))
421 if (!bFoundParticles)
423 fprintf(stderr, "Did not find a particles section in Espresso file '%s'\n",
432 void write_espresso_conf_indexed(FILE *out, const char *title,
433 t_atoms *atoms, int nx, atom_id *index,
434 rvec *x, rvec *v, matrix box)
438 fprintf(out, "# %s\n", title);
441 gmx_warning("The Espresso format does not support triclinic unit-cells");
443 fprintf(out, "{variable {box_l %f %f %f}}\n", box[0][0], box[1][1], box[2][2]);
445 fprintf(out, "{particles {id pos type q%s}\n", v ? " v" : "");
446 for (i = 0; i < nx; i++)
456 fprintf(out, "\t{%d %f %f %f %d %g",
457 j, x[j][XX], x[j][YY], x[j][ZZ],
458 atoms->atom[j].type, atoms->atom[j].q);
461 fprintf(out, " %f %f %f", v[j][XX], v[j][YY], v[j][ZZ]);