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47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/fileio/oenv.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/utility/binaryinformation.h"
51 #include "gromacs/utility/coolstuff.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/exceptions.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/futil.h"
56 #include "gromacs/utility/smalloc.h"
57 #include "gromacs/utility/sysinfo.h"
59 gmx_bool output_env_get_print_xvgr_codes(const gmx_output_env_t *oenv)
63 xvg_format = output_env_get_xvg_format(oenv);
65 return (xvg_format == exvgXMGRACE || xvg_format == exvgXMGR);
68 static char *xvgrstr(const char *gmx, const gmx_output_env_t *oenv,
69 char *buf, int buflen)
71 /* Supported greek letter names and corresponding xmgrace/xmgr symbols */
72 const char *sym[] = { "beta", "chi", "delta", "eta", "lambda", "mu", "omega", "phi", "psi", "rho", "theta", NULL };
73 const char symc[] = { 'b', 'c', 'd', 'h', 'l', 'm', 'w', 'f', 'y', 'r', 'q', '\0' };
79 xvgf = output_env_get_xvg_format(oenv);
80 bXVGR = (xvgf == exvgXMGRACE || xvgf == exvgXMGR);
84 while (gmx[g] != '\0')
86 /* Check with the largest string we have ("lambda"), add one for \0 */
87 if (b + 6 + 1 >= buflen)
89 gmx_fatal(FARGS, "Output buffer length in xvgstr (%d) too small to process xvg input string '%s'", buflen, gmx);
108 else if (gmx[g] == 'S')
122 else if (gmx[g] == 'N')
124 /* End sub/superscript */
139 else if (gmx[g] == '4')
141 /* Backward compatibility for xmgr normal font "\4" */
145 sprintf(buf+b, "%s", "\\f{}");
148 sprintf(buf+b, "%s", "\\4");
157 else if (gmx[g] == '8')
159 /* Backward compatibility for xmgr symbol font "\8" */
163 sprintf(buf+b, "%s", "\\x");
166 sprintf(buf+b, "%s", "\\8");
173 b = std::strlen(buf);
177 /* Check for special symbol */
179 while (sym[i] != NULL &&
180 gmx_strncasecmp(sym[i], gmx+g, std::strlen(sym[i])) != 0)
187 if (std::isupper(gmx[g]))
194 sprintf(buf+b, "%s%c%s", "\\x", c, "\\f{}");
197 sprintf(buf+b, "%s%c%s", "\\8", c, "\\4");
200 std::strncat(buf+b, gmx+g, std::strlen(sym[i]));
201 b += std::strlen(sym[i]);
202 if (gmx[g+std::strlen(sym[i])] != ' ')
209 g += std::strlen(sym[i]);
210 b = std::strlen(buf);
214 /* Unknown escape sequence, this should not happen.
215 * We do not generate a fatal error, since that might
216 * stop otherwise functioning code from working.
217 * Copy the backslash to the output and continue processing.
234 void xvgr_header(FILE *fp, const char *title, const char *xaxis,
235 const char *yaxis, int exvg_graph_type,
236 const gmx_output_env_t *oenv)
240 if (output_env_get_print_xvgr_codes(oenv))
242 gmx_format_current_time(buf, STRLEN);
243 fprintf(fp, "# This file was created %s", buf);
246 gmx::BinaryInformationSettings settings;
247 settings.generatedByHeader(true);
248 settings.linePrefix("# ");
249 gmx::printBinaryInformation(fp, output_env_get_program_context(oenv),
252 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
253 fprintf(fp, "# %s is part of G R O M A C S:\n#\n",
254 output_env_get_program_display_name(oenv));
255 fprintf(fp, "# %s\n#\n", gmx::bromacs().c_str());
256 fprintf(fp, "@ title \"%s\"\n", xvgrstr(title, oenv, buf, STRLEN));
257 fprintf(fp, "@ xaxis label \"%s\"\n",
258 xvgrstr(xaxis, oenv, buf, STRLEN));
259 fprintf(fp, "@ yaxis label \"%s\"\n",
260 xvgrstr(yaxis, oenv, buf, STRLEN));
261 switch (exvg_graph_type)
264 if (output_env_get_xvg_format(oenv) == exvgXMGR)
266 fprintf(fp, "@TYPE nxy\n");
270 fprintf(fp, "@TYPE xy\n");
274 fprintf(fp, "@TYPE xydy\n");
277 fprintf(fp, "@TYPE xydydy\n");
283 FILE *xvgropen_type(const char *fn, const char *title, const char *xaxis,
284 const char *yaxis, int exvg_graph_type,
285 const gmx_output_env_t *oenv)
289 fp = gmx_fio_fopen(fn, "w");
291 xvgr_header(fp, title, xaxis, yaxis, exvg_graph_type, oenv);
296 FILE *xvgropen(const char *fn, const char *title, const char *xaxis,
297 const char *yaxis, const gmx_output_env_t *oenv)
299 return xvgropen_type(fn, title, xaxis, yaxis, exvggtXNY, oenv);
308 void xvgr_subtitle(FILE *out, const char *subtitle, const gmx_output_env_t *oenv)
312 if (output_env_get_print_xvgr_codes(oenv))
314 fprintf(out, "@ subtitle \"%s\"\n", xvgrstr(subtitle, oenv, buf, STRLEN));
318 void xvgr_view(FILE *out, real xmin, real ymin, real xmax, real ymax,
319 const gmx_output_env_t *oenv)
321 if (output_env_get_print_xvgr_codes(oenv))
323 fprintf(out, "@ view %g, %g, %g, %g\n", xmin, ymin, xmax, ymax);
327 void xvgr_world(FILE *out, real xmin, real ymin, real xmax, real ymax,
328 const gmx_output_env_t *oenv)
330 if (output_env_get_print_xvgr_codes(oenv))
332 fprintf(out, "@ world xmin %g\n"
335 "@ world ymax %g\n", xmin, ymin, xmax, ymax);
339 void xvgr_legend(FILE *out, int nsets, const char** setname,
340 const gmx_output_env_t *oenv)
345 if (output_env_get_print_xvgr_codes(oenv))
347 xvgr_view(out, 0.15, 0.15, 0.75, 0.85, oenv);
348 fprintf(out, "@ legend on\n");
349 fprintf(out, "@ legend box on\n");
350 fprintf(out, "@ legend loctype view\n");
351 fprintf(out, "@ legend %g, %g\n", 0.78, 0.8);
352 fprintf(out, "@ legend length %d\n", 2);
353 for (i = 0; (i < nsets); i++)
357 if (output_env_get_xvg_format(oenv) == exvgXMGR)
359 fprintf(out, "@ legend string %d \"%s\"\n",
360 i, xvgrstr(setname[i], oenv, buf, STRLEN));
364 fprintf(out, "@ s%d legend \"%s\"\n",
365 i, xvgrstr(setname[i], oenv, buf, STRLEN));
372 void xvgr_new_dataset(FILE *out, int nr_first, int nsets,
373 const char **setname,
374 const gmx_output_env_t *oenv)
379 if (output_env_get_print_xvgr_codes(oenv))
382 for (i = 0; (i < nsets); i++)
386 if (output_env_get_xvg_format(oenv) == exvgXMGR)
388 fprintf(out, "@ legend string %d \"%s\"\n",
389 i+nr_first, xvgrstr(setname[i], oenv, buf, STRLEN));
393 fprintf(out, "@ s%d legend \"%s\"\n",
394 i+nr_first, xvgrstr(setname[i], oenv, buf, STRLEN));
405 void xvgr_line_props(FILE *out, int NrSet, int LineStyle, int LineColor,
406 const gmx_output_env_t *oenv)
408 if (output_env_get_print_xvgr_codes(oenv))
410 fprintf(out, "@ with g0\n");
411 fprintf(out, "@ s%d linestyle %d\n", NrSet, LineStyle);
412 fprintf(out, "@ s%d color %d\n", NrSet, LineColor);
416 static const char *LocTypeStr[] = { "view", "world" };
417 static const char *BoxFillStr[] = { "none", "color", "pattern" };
419 void xvgr_box(FILE *out,
421 real xmin, real ymin, real xmax, real ymax,
422 int LineStyle, int LineWidth, int LineColor,
423 int BoxFill, int BoxColor, int BoxPattern, const gmx_output_env_t *oenv)
425 if (output_env_get_print_xvgr_codes(oenv))
427 fprintf(out, "@with box\n");
428 fprintf(out, "@ box on\n");
429 fprintf(out, "@ box loctype %s\n", LocTypeStr[LocType]);
430 fprintf(out, "@ box %g, %g, %g, %g\n", xmin, ymin, xmax, ymax);
431 fprintf(out, "@ box linestyle %d\n", LineStyle);
432 fprintf(out, "@ box linewidth %d\n", LineWidth);
433 fprintf(out, "@ box color %d\n", LineColor);
434 fprintf(out, "@ box fill %s\n", BoxFillStr[BoxFill]);
435 fprintf(out, "@ box fill color %d\n", BoxColor);
436 fprintf(out, "@ box fill pattern %d\n", BoxPattern);
437 fprintf(out, "@box def\n");
441 /* reads a line into ptr, adjusting len and renewing ptr if neccesary */
442 static char *fgets3(FILE *fp, char **ptr, int *len, int maxlen)
444 int len_remaining = *len; /* remaining amount of allocated bytes in buf */
445 int curp = 0; /* current position in buf to read into */
449 if (len_remaining < 2)
451 if (*len + STRLEN < maxlen)
453 /* This line is longer than len characters, let's increase len! */
455 len_remaining += STRLEN;
460 /*something is wrong, we'll just keep reading and return NULL*/
461 len_remaining = STRLEN;
465 if (fgets(*ptr + curp, len_remaining, fp) == NULL)
467 /* if last line, skip */
470 curp += len_remaining-1; /* overwrite the nul char in next iteration */
473 while ((std::strchr(*ptr, '\n') == NULL) && (!feof(fp)));
475 if (*len + STRLEN >= maxlen)
477 return NULL; /* this line was too long */
482 /* We reached EOF before '\n', skip this last line. */
486 /* now remove newline */
487 int slen = std::strlen(*ptr);
488 if ((*ptr)[slen-1] == '\n')
490 (*ptr)[slen-1] = '\0';
497 static int wordcount(char *ptr)
505 for (i = 0; (ptr[i] != '\0'); i++)
507 is[cur] = std::isspace(ptr[i]);
508 if ((0 == i) && !is[cur])
512 else if ((i > 0) && (!is[cur] && is[prev]))
522 static char *read_xvgr_string(const char *line)
524 const char *ptr0, *ptr1;
527 ptr0 = std::strchr(line, '"');
531 ptr1 = std::strchr(ptr0, '"');
534 str = gmx_strdup(ptr0);
535 str[ptr1-ptr0] = '\0';
539 str = gmx_strdup("");
544 str = gmx_strdup("");
550 int read_xvg_legend(const char *fn, double ***y, int *ny,
551 char **subtitle, char ***legend)
557 int k, line = 0, nny, nx, maxx, rval, legend_nalloc, set, nchar;
566 fp = gmx_fio_fopen(fn, "r");
569 if (subtitle != NULL)
579 while ((ptr = fgets3(fp, &tmpbuf, &len, 10*STRLEN)) != NULL && ptr[0] != '&')
590 if (std::strncmp(ptr, "subtitle", 8) == 0)
593 if (subtitle != NULL)
595 *subtitle = read_xvgr_string(ptr);
598 else if (std::strncmp(ptr, "legend string", 13) == 0)
601 sscanf(ptr, "%d%n", &set, &nchar);
604 else if (ptr[0] == 's')
607 sscanf(ptr, "%d%n", &set, &nchar);
610 if (std::strncmp(ptr, "legend", 6) == 0)
621 if (set >= legend_nalloc)
623 legend_nalloc = set + 1;
624 srenew(*legend, legend_nalloc);
625 (*legend)[set] = read_xvgr_string(ptr);
630 else if (ptr[0] != '#')
634 (*ny) = nny = wordcount(ptr);
635 /* fprintf(stderr,"There are %d columns in your file\n",nny);*/
644 /* Allocate column space */
648 for (k = 0; (k < nny); k++)
653 /* Initiate format string */
657 /* fprintf(stderr,"ptr='%s'\n",ptr);*/
658 for (k = 0; (k < nny); k++)
660 std::strcpy(fmt, base);
661 std::strcat(fmt, "%lf");
662 rval = sscanf(ptr, fmt, &lf);
663 /* fprintf(stderr,"rval = %d\n",rval);*/
664 if ((rval == EOF) || (rval == 0))
669 srenew(fmt, 3*(nny+1)+1);
670 srenew(base, 3*nny+1);
671 std::strcat(base, "%*s");
675 fprintf(stderr, "Only %d columns on line %d in file %s\n",
677 for (; (k < nny); k++)
692 if (legend_nalloc > 0)
694 if (*ny - 1 > legend_nalloc)
697 srenew(*legend, *ny-1);
698 for (set = legend_nalloc; set < *ny-1; set++)
700 (*legend)[set] = NULL;
708 int read_xvg(const char *fn, double ***y, int *ny)
710 return read_xvg_legend(fn, y, ny, NULL, NULL);
713 void write_xvg(const char *fn, const char *title, int nx, int ny, real **y,
714 const char **leg, const gmx_output_env_t *oenv)
719 fp = xvgropen(fn, title, "X", "Y", oenv);
722 xvgr_legend(fp, ny-1, leg, oenv);
724 for (i = 0; (i < nx); i++)
726 for (j = 0; (j < ny); j++)
728 fprintf(fp, " %12.5e", y[j][i]);
735 real **read_xvg_time(const char *fn,
736 gmx_bool bHaveT, gmx_bool bTB, real tb, gmx_bool bTE, real te,
737 int nsets_in, int *nset, int *nval, real *dt, real **t)
740 #define MAXLINELEN 16384
741 char line0[MAXLINELEN];
743 int t_nalloc, *val_nalloc, a, narg, n, sin, set, nchar;
745 gmx_bool bEndOfSet, bTimeInRange, bFirstLine = TRUE;
754 fp = gmx_fio_fopen(fn, "r");
755 for (sin = 0; sin < nsets_in; sin++)
763 narg = bHaveT ? 2 : 1;
767 while (!bEndOfSet && fgets(line0, MAXLINELEN, fp))
770 /* Remove whitespace */
771 while (line[0] == ' ' || line[0] == '\t')
775 bEndOfSet = (line[0] == '&');
776 if (line[0] != '#' && line[0] != '@' && line[0] != '\n' && !bEndOfSet)
778 if (bFirstLine && bHaveT)
780 /* Check the first line that should contain data */
781 a = sscanf(line, "%lf%lf", &dbl, &dbl);
784 gmx_fatal(FARGS, "Expected a number in %s on line:\n%s", fn, line0);
788 fprintf(stderr, "Found only 1 number on line, "
789 "assuming no time is present.\n");
800 while ((a < narg || (nsets_in == 1 && n == 0)) &&
801 sscanf(line, "%lf%n", &dbl, &nchar) == 1 && bTimeInRange)
803 /* Use set=-1 as the time "set" */
806 if (!bHaveT || (a > 0))
826 if (set == -1 && ((bTB && dbl < tb) || (bTE && dbl > te)))
828 bTimeInRange = FALSE;
843 srenew(val_nalloc, *nset);
854 t_nalloc = over_alloc_small(n);
855 srenew(*t, t_nalloc);
859 /* else we should check the time of the next sets with set 0 */
863 if (n >= val_nalloc[set])
865 val_nalloc[set] = over_alloc_small(n);
866 srenew(val[set], val_nalloc[set]);
868 val[set][n] = (real)dbl;
874 if (line0[strlen(line0)-1] != '\n')
876 fprintf(stderr, "File %s does not end with a newline, ignoring the last line\n", fn);
878 else if (bTimeInRange)
882 fprintf(stderr, "Ignoring invalid line in %s:\n%s", fn, line0);
888 fprintf(stderr, "Invalid line in %s:\n%s"
889 "Using zeros for the last %d sets\n",
907 for (a = 0; a < n; a++)
914 *dt = (real)((*t)[n-1]-(*t)[0])/(n-1.0);
925 fprintf(stderr, "Set %d is shorter (%d) than the previous set (%d)\n",
928 fprintf(stderr, "Will use only the first %d points of every set\n",