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39 #include "gromacs/fileio/xvgr.h"
47 #ifdef HAVE_SYS_TIME_H
51 #include "gromacs/legacyheaders/copyrite.h"
52 #include "gromacs/legacyheaders/oenv.h"
54 #include "gromacs/fileio/gmxfio.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/utility/exceptions.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/futil.h"
60 #include "gromacs/utility/smalloc.h"
62 gmx_bool output_env_get_print_xvgr_codes(const output_env_t oenv)
66 xvg_format = output_env_get_xvg_format(oenv);
68 return (xvg_format == exvgXMGRACE || xvg_format == exvgXMGR);
71 static char *xvgrstr(const char *gmx, const output_env_t oenv,
72 char *buf, int buflen)
74 /* Supported greek letter names and corresponding xmgrace/xmgr symbols */
75 const char *sym[] = { "beta", "chi", "delta", "eta", "lambda", "mu", "omega", "phi", "psi", "rho", "theta", NULL };
76 const char symc[] = { 'b', 'c', 'd', 'h', 'l', 'm', 'w', 'f', 'y', 'r', 'q', '\0' };
82 xvgf = output_env_get_xvg_format(oenv);
83 bXVGR = (xvgf == exvgXMGRACE || xvgf == exvgXMGR);
87 while (gmx[g] != '\0')
89 /* Check with the largest string we have ("lambda"), add one for \0 */
90 if (b + 6 + 1 >= buflen)
92 gmx_fatal(FARGS, "Output buffer length in xvgstr (%d) too small to process xvg input string '%s'", buflen, gmx);
111 else if (gmx[g] == 'S')
125 else if (gmx[g] == 'N')
127 /* End sub/superscript */
142 else if (gmx[g] == '4')
144 /* Backward compatibility for xmgr normal font "\4" */
148 sprintf(buf+b, "%s", "\\f{}");
151 sprintf(buf+b, "%s", "\\4");
160 else if (gmx[g] == '8')
162 /* Backward compatibility for xmgr symbol font "\8" */
166 sprintf(buf+b, "%s", "\\x");
169 sprintf(buf+b, "%s", "\\8");
180 /* Check for special symbol */
182 while (sym[i] != NULL &&
183 gmx_strncasecmp(sym[i], gmx+g, strlen(sym[i])) != 0)
197 sprintf(buf+b, "%s%c%s", "\\x", c, "\\f{}");
200 sprintf(buf+b, "%s%c%s", "\\8", c, "\\4");
203 strncat(buf+b, gmx+g, strlen(sym[i]));
205 if (gmx[g+strlen(sym[i])] != ' ')
217 /* Unknown escape sequence, this should not happen.
218 * We do not generate a fatal error, since that might
219 * stop otherwise functioning code from working.
220 * Copy the backslash to the output and continue processing.
237 void xvgr_header(FILE *fp, const char *title, const char *xaxis,
238 const char *yaxis, int exvg_graph_type,
239 const output_env_t oenv)
241 char pukestr[100], buf[STRLEN];
244 if (output_env_get_print_xvgr_codes(oenv))
247 gmx_ctime_r(&t, buf, STRLEN);
248 fprintf(fp, "# This file was created %s", buf);
251 gmx::BinaryInformationSettings settings;
252 settings.generatedByHeader(true);
253 settings.linePrefix("# ");
254 gmx::printBinaryInformation(fp, output_env_get_program_context(oenv),
257 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
258 fprintf(fp, "# %s is part of G R O M A C S:\n#\n",
259 output_env_get_program_display_name(oenv));
260 bromacs(pukestr, 99);
261 fprintf(fp, "# %s\n#\n", pukestr);
262 fprintf(fp, "@ title \"%s\"\n", xvgrstr(title, oenv, buf, STRLEN));
263 fprintf(fp, "@ xaxis label \"%s\"\n",
264 xvgrstr(xaxis, oenv, buf, STRLEN));
265 fprintf(fp, "@ yaxis label \"%s\"\n",
266 xvgrstr(yaxis, oenv, buf, STRLEN));
267 switch (exvg_graph_type)
270 if (output_env_get_xvg_format(oenv) == exvgXMGR)
272 fprintf(fp, "@TYPE nxy\n");
276 fprintf(fp, "@TYPE xy\n");
280 fprintf(fp, "@TYPE xydy\n");
283 fprintf(fp, "@TYPE xydydy\n");
289 FILE *xvgropen_type(const char *fn, const char *title, const char *xaxis,
290 const char *yaxis, int exvg_graph_type,
291 const output_env_t oenv)
295 fp = gmx_fio_fopen(fn, "w");
297 xvgr_header(fp, title, xaxis, yaxis, exvg_graph_type, oenv);
302 FILE *xvgropen(const char *fn, const char *title, const char *xaxis,
303 const char *yaxis, const output_env_t oenv)
305 return xvgropen_type(fn, title, xaxis, yaxis, exvggtXNY, oenv);
314 void xvgr_subtitle(FILE *out, const char *subtitle, const output_env_t oenv)
318 if (output_env_get_print_xvgr_codes(oenv))
320 fprintf(out, "@ subtitle \"%s\"\n", xvgrstr(subtitle, oenv, buf, STRLEN));
324 void xvgr_view(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, "@ view %g, %g, %g, %g\n", xmin, ymin, xmax, ymax);
333 void xvgr_world(FILE *out, real xmin, real ymin, real xmax, real ymax,
334 const output_env_t oenv)
336 if (output_env_get_print_xvgr_codes(oenv))
338 fprintf(out, "@ world xmin %g\n"
341 "@ world ymax %g\n", xmin, ymin, xmax, ymax);
345 void xvgr_legend(FILE *out, int nsets, const char** setname,
346 const output_env_t oenv)
351 if (output_env_get_print_xvgr_codes(oenv))
353 xvgr_view(out, 0.15, 0.15, 0.75, 0.85, oenv);
354 fprintf(out, "@ legend on\n");
355 fprintf(out, "@ legend box on\n");
356 fprintf(out, "@ legend loctype view\n");
357 fprintf(out, "@ legend %g, %g\n", 0.78, 0.8);
358 fprintf(out, "@ legend length %d\n", 2);
359 for (i = 0; (i < nsets); i++)
363 if (output_env_get_xvg_format(oenv) == exvgXMGR)
365 fprintf(out, "@ legend string %d \"%s\"\n",
366 i, xvgrstr(setname[i], oenv, buf, STRLEN));
370 fprintf(out, "@ s%d legend \"%s\"\n",
371 i, xvgrstr(setname[i], oenv, buf, STRLEN));
378 void xvgr_new_dataset(FILE *out, int nr_first, int nsets,
379 const char **setname,
380 const output_env_t oenv)
385 if (output_env_get_print_xvgr_codes(oenv))
388 for (i = 0; (i < nsets); i++)
392 if (output_env_get_xvg_format(oenv) == exvgXMGR)
394 fprintf(out, "@ legend string %d \"%s\"\n",
395 i+nr_first, xvgrstr(setname[i], oenv, buf, STRLEN));
399 fprintf(out, "@ s%d legend \"%s\"\n",
400 i+nr_first, xvgrstr(setname[i], oenv, buf, STRLEN));
411 void xvgr_line_props(FILE *out, int NrSet, int LineStyle, int LineColor,
412 const output_env_t oenv)
414 if (output_env_get_print_xvgr_codes(oenv))
416 fprintf(out, "@ with g0\n");
417 fprintf(out, "@ s%d linestyle %d\n", NrSet, LineStyle);
418 fprintf(out, "@ s%d color %d\n", NrSet, LineColor);
422 static const char *LocTypeStr[] = { "view", "world" };
423 static const char *BoxFillStr[] = { "none", "color", "pattern" };
425 void xvgr_box(FILE *out,
427 real xmin, real ymin, real xmax, real ymax,
428 int LineStyle, int LineWidth, int LineColor,
429 int BoxFill, int BoxColor, int BoxPattern, const output_env_t oenv)
431 if (output_env_get_print_xvgr_codes(oenv))
433 fprintf(out, "@with box\n");
434 fprintf(out, "@ box on\n");
435 fprintf(out, "@ box loctype %s\n", LocTypeStr[LocType]);
436 fprintf(out, "@ box %g, %g, %g, %g\n", xmin, ymin, xmax, ymax);
437 fprintf(out, "@ box linestyle %d\n", LineStyle);
438 fprintf(out, "@ box linewidth %d\n", LineWidth);
439 fprintf(out, "@ box color %d\n", LineColor);
440 fprintf(out, "@ box fill %s\n", BoxFillStr[BoxFill]);
441 fprintf(out, "@ box fill color %d\n", BoxColor);
442 fprintf(out, "@ box fill pattern %d\n", BoxPattern);
443 fprintf(out, "@box def\n");
447 /* reads a line into ptr, adjusting len and renewing ptr if neccesary */
448 static char *fgets3(FILE *fp, char **ptr, int *len, int maxlen)
450 int len_remaining = *len; /* remaining amount of allocated bytes in buf */
451 int curp = 0; /* current position in buf to read into */
455 if (len_remaining < 2)
457 if (*len + STRLEN < maxlen)
459 /* This line is longer than len characters, let's increase len! */
461 len_remaining += STRLEN;
466 /*something is wrong, we'll just keep reading and return NULL*/
467 len_remaining = STRLEN;
471 if (fgets(*ptr + curp, len_remaining, fp) == NULL)
473 /* if last line, skip */
476 curp += len_remaining-1; /* overwrite the nul char in next iteration */
479 while ((strchr(*ptr, '\n') == NULL) && (!feof(fp)));
481 if (*len + STRLEN >= maxlen)
483 return NULL; /* this line was too long */
488 /* We reached EOF before '\n', skip this last line. */
492 /* now remove newline */
493 int slen = strlen(*ptr);
494 if ((*ptr)[slen-1] == '\n')
496 (*ptr)[slen-1] = '\0';
503 static int wordcount(char *ptr)
509 if (strlen(ptr) == 0)
513 /* fprintf(stderr,"ptr='%s'\n",ptr); */
515 for (i = 0; (ptr[i] != '\0'); i++)
517 is[cur] = isspace(ptr[i]);
518 if ((i > 0) && (is[cur] && !is[prev]))
527 static char *read_xvgr_string(const char *line)
529 const char *ptr0, *ptr1;
532 ptr0 = strchr(line, '"');
536 ptr1 = strchr(ptr0, '"');
539 str = gmx_strdup(ptr0);
540 str[ptr1-ptr0] = '\0';
544 str = gmx_strdup("");
549 str = gmx_strdup("");
555 int read_xvg_legend(const char *fn, double ***y, int *ny,
556 char **subtitle, char ***legend)
562 int k, line = 0, nny, nx, maxx, rval, legend_nalloc, set, nchar;
571 fp = gmx_fio_fopen(fn, "r");
574 if (subtitle != NULL)
584 while ((ptr = fgets3(fp, &tmpbuf, &len, 10*STRLEN)) != NULL && ptr[0] != '&')
595 if (strncmp(ptr, "subtitle", 8) == 0)
598 if (subtitle != NULL)
600 *subtitle = read_xvgr_string(ptr);
603 else if (strncmp(ptr, "legend string", 13) == 0)
606 sscanf(ptr, "%d%n", &set, &nchar);
609 else if (ptr[0] == 's')
612 sscanf(ptr, "%d%n", &set, &nchar);
615 if (strncmp(ptr, "legend", 6) == 0)
626 if (set >= legend_nalloc)
628 legend_nalloc = set + 1;
629 srenew(*legend, legend_nalloc);
630 (*legend)[set] = read_xvgr_string(ptr);
635 else if (ptr[0] != '#')
639 (*ny) = nny = wordcount(ptr);
640 /* fprintf(stderr,"There are %d columns in your file\n",nny);*/
649 /* Allocate column space */
653 for (k = 0; (k < nny); k++)
658 /* Initiate format string */
662 /* fprintf(stderr,"ptr='%s'\n",ptr);*/
663 for (k = 0; (k < nny); k++)
667 rval = sscanf(ptr, fmt, &lf);
668 /* fprintf(stderr,"rval = %d\n",rval);*/
669 if ((rval == EOF) || (rval == 0))
674 srenew(fmt, 3*(nny+1)+1);
675 srenew(base, 3*nny+1);
680 fprintf(stderr, "Only %d columns on line %d in file %s\n",
682 for (; (k < nny); k++)
695 if (legend_nalloc > 0)
697 if (*ny - 1 > legend_nalloc)
699 srenew(*legend, *ny-1);
700 for (set = legend_nalloc; set < *ny-1; set++)
702 (*legend)[set] = NULL;
710 int read_xvg(const char *fn, double ***y, int *ny)
712 return read_xvg_legend(fn, y, ny, NULL, NULL);
715 void write_xvg(const char *fn, const char *title, int nx, int ny, real **y,
716 const char **leg, const output_env_t oenv)
721 fp = xvgropen(fn, title, "X", "Y", oenv);
724 xvgr_legend(fp, ny-1, leg, oenv);
726 for (i = 0; (i < nx); i++)
728 for (j = 0; (j < ny); j++)
730 fprintf(fp, " %12.5e", y[j][i]);
737 real **read_xvg_time(const char *fn,
738 gmx_bool bHaveT, gmx_bool bTB, real tb, gmx_bool bTE, real te,
739 int nsets_in, int *nset, int *nval, real *dt, real **t)
742 #define MAXLINELEN 16384
743 char line0[MAXLINELEN];
745 int t_nalloc, *val_nalloc, a, narg, n, sin, set, nchar;
747 gmx_bool bEndOfSet, bTimeInRange, bFirstLine = TRUE;
756 fp = gmx_fio_fopen(fn, "r");
757 for (sin = 0; sin < nsets_in; sin++)
765 narg = bHaveT ? 2 : 1;
769 while (!bEndOfSet && fgets(line0, MAXLINELEN, fp))
772 /* Remove whitespace */
773 while (line[0] == ' ' || line[0] == '\t')
777 bEndOfSet = (line[0] == '&');
778 if (line[0] != '#' && line[0] != '@' && line[0] != '\n' && !bEndOfSet)
780 if (bFirstLine && bHaveT)
782 /* Check the first line that should contain data */
783 a = sscanf(line, "%lf%lf", &dbl, &dbl);
786 gmx_fatal(FARGS, "Expected a number in %s on line:\n%s", fn, line0);
790 fprintf(stderr, "Found only 1 number on line, "
791 "assuming no time is present.\n");
802 while ((a < narg || (nsets_in == 1 && n == 0)) &&
803 sscanf(line, "%lf%n", &dbl, &nchar) == 1 && bTimeInRange)
805 /* Use set=-1 as the time "set" */
808 if (!bHaveT || (a > 0))
828 if (set == -1 && ((bTB && dbl < tb) || (bTE && dbl > te)))
830 bTimeInRange = FALSE;
845 srenew(val_nalloc, *nset);
856 t_nalloc = over_alloc_small(n);
857 srenew(*t, t_nalloc);
861 /* else we should check the time of the next sets with set 0 */
865 if (n >= val_nalloc[set])
867 val_nalloc[set] = over_alloc_small(n);
868 srenew(val[set], val_nalloc[set]);
870 val[set][n] = (real)dbl;
876 if (line0[strlen(line0)-1] != '\n')
878 fprintf(stderr, "File %s does not end with a newline, ignoring the last line\n", fn);
880 else if (bTimeInRange)
884 fprintf(stderr, "Ignoring invalid line in %s:\n%s", fn, line0);
890 fprintf(stderr, "Invalid line in %s:\n%s"
891 "Using zeros for the last %d sets\n",
909 for (a = 0; a < n; a++)
916 *dt = (real)((*t)[n-1]-(*t)[0])/(n-1.0);
927 fprintf(stderr, "Set %d is shorter (%d) than the previous set (%d)\n",
930 fprintf(stderr, "Will use only the first %d points of every set\n",