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44 #include "gromacs/fileio/gmxfio.h"
45 #include "gromacs/legacyheaders/copyrite.h"
46 #include "gromacs/legacyheaders/oenv.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/utility/cstringutil.h"
49 #include "gromacs/utility/exceptions.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/futil.h"
52 #include "gromacs/utility/smalloc.h"
53 #include "gromacs/utility/sysinfo.h"
55 gmx_bool output_env_get_print_xvgr_codes(const output_env_t oenv)
59 xvg_format = output_env_get_xvg_format(oenv);
61 return (xvg_format == exvgXMGRACE || xvg_format == exvgXMGR);
64 static char *xvgrstr(const char *gmx, const output_env_t oenv,
65 char *buf, int buflen)
67 /* Supported greek letter names and corresponding xmgrace/xmgr symbols */
68 const char *sym[] = { "beta", "chi", "delta", "eta", "lambda", "mu", "omega", "phi", "psi", "rho", "theta", NULL };
69 const char symc[] = { 'b', 'c', 'd', 'h', 'l', 'm', 'w', 'f', 'y', 'r', 'q', '\0' };
75 xvgf = output_env_get_xvg_format(oenv);
76 bXVGR = (xvgf == exvgXMGRACE || xvgf == exvgXMGR);
80 while (gmx[g] != '\0')
82 /* Check with the largest string we have ("lambda"), add one for \0 */
83 if (b + 6 + 1 >= buflen)
85 gmx_fatal(FARGS, "Output buffer length in xvgstr (%d) too small to process xvg input string '%s'", buflen, gmx);
104 else if (gmx[g] == 'S')
118 else if (gmx[g] == 'N')
120 /* End sub/superscript */
135 else if (gmx[g] == '4')
137 /* Backward compatibility for xmgr normal font "\4" */
141 sprintf(buf+b, "%s", "\\f{}");
144 sprintf(buf+b, "%s", "\\4");
153 else if (gmx[g] == '8')
155 /* Backward compatibility for xmgr symbol font "\8" */
159 sprintf(buf+b, "%s", "\\x");
162 sprintf(buf+b, "%s", "\\8");
173 /* Check for special symbol */
175 while (sym[i] != NULL &&
176 gmx_strncasecmp(sym[i], gmx+g, strlen(sym[i])) != 0)
190 sprintf(buf+b, "%s%c%s", "\\x", c, "\\f{}");
193 sprintf(buf+b, "%s%c%s", "\\8", c, "\\4");
196 strncat(buf+b, gmx+g, strlen(sym[i]));
198 if (gmx[g+strlen(sym[i])] != ' ')
210 /* Unknown escape sequence, this should not happen.
211 * We do not generate a fatal error, since that might
212 * stop otherwise functioning code from working.
213 * Copy the backslash to the output and continue processing.
230 void xvgr_header(FILE *fp, const char *title, const char *xaxis,
231 const char *yaxis, int exvg_graph_type,
232 const output_env_t oenv)
234 char pukestr[100], buf[STRLEN];
236 if (output_env_get_print_xvgr_codes(oenv))
238 gmx_format_current_time(buf, STRLEN);
239 fprintf(fp, "# This file was created %s", buf);
242 gmx::BinaryInformationSettings settings;
243 settings.generatedByHeader(true);
244 settings.linePrefix("# ");
245 gmx::printBinaryInformation(fp, output_env_get_program_context(oenv),
248 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
249 fprintf(fp, "# %s is part of G R O M A C S:\n#\n",
250 output_env_get_program_display_name(oenv));
251 bromacs(pukestr, 99);
252 fprintf(fp, "# %s\n#\n", pukestr);
253 fprintf(fp, "@ title \"%s\"\n", xvgrstr(title, oenv, buf, STRLEN));
254 fprintf(fp, "@ xaxis label \"%s\"\n",
255 xvgrstr(xaxis, oenv, buf, STRLEN));
256 fprintf(fp, "@ yaxis label \"%s\"\n",
257 xvgrstr(yaxis, oenv, buf, STRLEN));
258 switch (exvg_graph_type)
261 if (output_env_get_xvg_format(oenv) == exvgXMGR)
263 fprintf(fp, "@TYPE nxy\n");
267 fprintf(fp, "@TYPE xy\n");
271 fprintf(fp, "@TYPE xydy\n");
274 fprintf(fp, "@TYPE xydydy\n");
280 FILE *xvgropen_type(const char *fn, const char *title, const char *xaxis,
281 const char *yaxis, int exvg_graph_type,
282 const output_env_t oenv)
286 fp = gmx_fio_fopen(fn, "w");
288 xvgr_header(fp, title, xaxis, yaxis, exvg_graph_type, oenv);
293 FILE *xvgropen(const char *fn, const char *title, const char *xaxis,
294 const char *yaxis, const output_env_t oenv)
296 return xvgropen_type(fn, title, xaxis, yaxis, exvggtXNY, oenv);
305 void xvgr_subtitle(FILE *out, const char *subtitle, const output_env_t oenv)
309 if (output_env_get_print_xvgr_codes(oenv))
311 fprintf(out, "@ subtitle \"%s\"\n", xvgrstr(subtitle, oenv, buf, STRLEN));
315 void xvgr_view(FILE *out, real xmin, real ymin, real xmax, real ymax,
316 const output_env_t oenv)
318 if (output_env_get_print_xvgr_codes(oenv))
320 fprintf(out, "@ view %g, %g, %g, %g\n", xmin, ymin, xmax, ymax);
324 void xvgr_world(FILE *out, real xmin, real ymin, real xmax, real ymax,
325 const output_env_t oenv)
327 if (output_env_get_print_xvgr_codes(oenv))
329 fprintf(out, "@ world xmin %g\n"
332 "@ world ymax %g\n", xmin, ymin, xmax, ymax);
336 void xvgr_legend(FILE *out, int nsets, const char** setname,
337 const output_env_t oenv)
342 if (output_env_get_print_xvgr_codes(oenv))
344 xvgr_view(out, 0.15, 0.15, 0.75, 0.85, oenv);
345 fprintf(out, "@ legend on\n");
346 fprintf(out, "@ legend box on\n");
347 fprintf(out, "@ legend loctype view\n");
348 fprintf(out, "@ legend %g, %g\n", 0.78, 0.8);
349 fprintf(out, "@ legend length %d\n", 2);
350 for (i = 0; (i < nsets); i++)
354 if (output_env_get_xvg_format(oenv) == exvgXMGR)
356 fprintf(out, "@ legend string %d \"%s\"\n",
357 i, xvgrstr(setname[i], oenv, buf, STRLEN));
361 fprintf(out, "@ s%d legend \"%s\"\n",
362 i, xvgrstr(setname[i], oenv, buf, STRLEN));
369 void xvgr_new_dataset(FILE *out, int nr_first, int nsets,
370 const char **setname,
371 const output_env_t oenv)
376 if (output_env_get_print_xvgr_codes(oenv))
379 for (i = 0; (i < nsets); i++)
383 if (output_env_get_xvg_format(oenv) == exvgXMGR)
385 fprintf(out, "@ legend string %d \"%s\"\n",
386 i+nr_first, xvgrstr(setname[i], oenv, buf, STRLEN));
390 fprintf(out, "@ s%d legend \"%s\"\n",
391 i+nr_first, xvgrstr(setname[i], oenv, buf, STRLEN));
402 void xvgr_line_props(FILE *out, int NrSet, int LineStyle, int LineColor,
403 const output_env_t oenv)
405 if (output_env_get_print_xvgr_codes(oenv))
407 fprintf(out, "@ with g0\n");
408 fprintf(out, "@ s%d linestyle %d\n", NrSet, LineStyle);
409 fprintf(out, "@ s%d color %d\n", NrSet, LineColor);
413 static const char *LocTypeStr[] = { "view", "world" };
414 static const char *BoxFillStr[] = { "none", "color", "pattern" };
416 void xvgr_box(FILE *out,
418 real xmin, real ymin, real xmax, real ymax,
419 int LineStyle, int LineWidth, int LineColor,
420 int BoxFill, int BoxColor, int BoxPattern, const output_env_t oenv)
422 if (output_env_get_print_xvgr_codes(oenv))
424 fprintf(out, "@with box\n");
425 fprintf(out, "@ box on\n");
426 fprintf(out, "@ box loctype %s\n", LocTypeStr[LocType]);
427 fprintf(out, "@ box %g, %g, %g, %g\n", xmin, ymin, xmax, ymax);
428 fprintf(out, "@ box linestyle %d\n", LineStyle);
429 fprintf(out, "@ box linewidth %d\n", LineWidth);
430 fprintf(out, "@ box color %d\n", LineColor);
431 fprintf(out, "@ box fill %s\n", BoxFillStr[BoxFill]);
432 fprintf(out, "@ box fill color %d\n", BoxColor);
433 fprintf(out, "@ box fill pattern %d\n", BoxPattern);
434 fprintf(out, "@box def\n");
438 /* reads a line into ptr, adjusting len and renewing ptr if neccesary */
439 static char *fgets3(FILE *fp, char **ptr, int *len, int maxlen)
441 int len_remaining = *len; /* remaining amount of allocated bytes in buf */
442 int curp = 0; /* current position in buf to read into */
446 if (len_remaining < 2)
448 if (*len + STRLEN < maxlen)
450 /* This line is longer than len characters, let's increase len! */
452 len_remaining += STRLEN;
457 /*something is wrong, we'll just keep reading and return NULL*/
458 len_remaining = STRLEN;
462 if (fgets(*ptr + curp, len_remaining, fp) == NULL)
464 /* if last line, skip */
467 curp += len_remaining-1; /* overwrite the nul char in next iteration */
470 while ((strchr(*ptr, '\n') == NULL) && (!feof(fp)));
472 if (*len + STRLEN >= maxlen)
474 return NULL; /* this line was too long */
479 /* We reached EOF before '\n', skip this last line. */
483 /* now remove newline */
484 int slen = strlen(*ptr);
485 if ((*ptr)[slen-1] == '\n')
487 (*ptr)[slen-1] = '\0';
494 static int wordcount(char *ptr)
502 for (i = 0; (ptr[i] != '\0'); i++)
504 is[cur] = isspace(ptr[i]);
505 if ((0 == i) && !is[cur])
509 else if ((i > 0) && (!is[cur] && is[prev]))
519 static char *read_xvgr_string(const char *line)
521 const char *ptr0, *ptr1;
524 ptr0 = strchr(line, '"');
528 ptr1 = strchr(ptr0, '"');
531 str = gmx_strdup(ptr0);
532 str[ptr1-ptr0] = '\0';
536 str = gmx_strdup("");
541 str = gmx_strdup("");
547 int read_xvg_legend(const char *fn, double ***y, int *ny,
548 char **subtitle, char ***legend)
554 int k, line = 0, nny, nx, maxx, rval, legend_nalloc, set, nchar;
563 fp = gmx_fio_fopen(fn, "r");
566 if (subtitle != NULL)
576 while ((ptr = fgets3(fp, &tmpbuf, &len, 10*STRLEN)) != NULL && ptr[0] != '&')
587 if (strncmp(ptr, "subtitle", 8) == 0)
590 if (subtitle != NULL)
592 *subtitle = read_xvgr_string(ptr);
595 else if (strncmp(ptr, "legend string", 13) == 0)
598 sscanf(ptr, "%d%n", &set, &nchar);
601 else if (ptr[0] == 's')
604 sscanf(ptr, "%d%n", &set, &nchar);
607 if (strncmp(ptr, "legend", 6) == 0)
618 if (set >= legend_nalloc)
620 legend_nalloc = set + 1;
621 srenew(*legend, legend_nalloc);
622 (*legend)[set] = read_xvgr_string(ptr);
627 else if (ptr[0] != '#')
631 (*ny) = nny = wordcount(ptr);
632 /* fprintf(stderr,"There are %d columns in your file\n",nny);*/
641 /* Allocate column space */
645 for (k = 0; (k < nny); k++)
650 /* Initiate format string */
654 /* fprintf(stderr,"ptr='%s'\n",ptr);*/
655 for (k = 0; (k < nny); k++)
659 rval = sscanf(ptr, fmt, &lf);
660 /* fprintf(stderr,"rval = %d\n",rval);*/
661 if ((rval == EOF) || (rval == 0))
666 srenew(fmt, 3*(nny+1)+1);
667 srenew(base, 3*nny+1);
672 fprintf(stderr, "Only %d columns on line %d in file %s\n",
674 for (; (k < nny); k++)
689 if (legend_nalloc > 0)
691 if (*ny - 1 > legend_nalloc)
693 srenew(*legend, *ny-1);
694 for (set = legend_nalloc; set < *ny-1; set++)
696 (*legend)[set] = NULL;
704 int read_xvg(const char *fn, double ***y, int *ny)
706 return read_xvg_legend(fn, y, ny, NULL, NULL);
709 void write_xvg(const char *fn, const char *title, int nx, int ny, real **y,
710 const char **leg, const output_env_t oenv)
715 fp = xvgropen(fn, title, "X", "Y", oenv);
718 xvgr_legend(fp, ny-1, leg, oenv);
720 for (i = 0; (i < nx); i++)
722 for (j = 0; (j < ny); j++)
724 fprintf(fp, " %12.5e", y[j][i]);
731 real **read_xvg_time(const char *fn,
732 gmx_bool bHaveT, gmx_bool bTB, real tb, gmx_bool bTE, real te,
733 int nsets_in, int *nset, int *nval, real *dt, real **t)
736 #define MAXLINELEN 16384
737 char line0[MAXLINELEN];
739 int t_nalloc, *val_nalloc, a, narg, n, sin, set, nchar;
741 gmx_bool bEndOfSet, bTimeInRange, bFirstLine = TRUE;
750 fp = gmx_fio_fopen(fn, "r");
751 for (sin = 0; sin < nsets_in; sin++)
759 narg = bHaveT ? 2 : 1;
763 while (!bEndOfSet && fgets(line0, MAXLINELEN, fp))
766 /* Remove whitespace */
767 while (line[0] == ' ' || line[0] == '\t')
771 bEndOfSet = (line[0] == '&');
772 if (line[0] != '#' && line[0] != '@' && line[0] != '\n' && !bEndOfSet)
774 if (bFirstLine && bHaveT)
776 /* Check the first line that should contain data */
777 a = sscanf(line, "%lf%lf", &dbl, &dbl);
780 gmx_fatal(FARGS, "Expected a number in %s on line:\n%s", fn, line0);
784 fprintf(stderr, "Found only 1 number on line, "
785 "assuming no time is present.\n");
796 while ((a < narg || (nsets_in == 1 && n == 0)) &&
797 sscanf(line, "%lf%n", &dbl, &nchar) == 1 && bTimeInRange)
799 /* Use set=-1 as the time "set" */
802 if (!bHaveT || (a > 0))
822 if (set == -1 && ((bTB && dbl < tb) || (bTE && dbl > te)))
824 bTimeInRange = FALSE;
839 srenew(val_nalloc, *nset);
850 t_nalloc = over_alloc_small(n);
851 srenew(*t, t_nalloc);
855 /* else we should check the time of the next sets with set 0 */
859 if (n >= val_nalloc[set])
861 val_nalloc[set] = over_alloc_small(n);
862 srenew(val[set], val_nalloc[set]);
864 val[set][n] = (real)dbl;
870 if (line0[strlen(line0)-1] != '\n')
872 fprintf(stderr, "File %s does not end with a newline, ignoring the last line\n", fn);
874 else if (bTimeInRange)
878 fprintf(stderr, "Ignoring invalid line in %s:\n%s", fn, line0);
884 fprintf(stderr, "Invalid line in %s:\n%s"
885 "Using zeros for the last %d sets\n",
903 for (a = 0; a < n; a++)
910 *dt = (real)((*t)[n-1]-(*t)[0])/(n-1.0);
921 fprintf(stderr, "Set %d is shorter (%d) than the previous set (%d)\n",
924 fprintf(stderr, "Will use only the first %d points of every set\n",