src/gromacs/fileio/xvgr.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2010,2014,2015,2017, by the GROMACS development team, led by
   7  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   8  * and including many others, as listed in the AUTHORS file in the
   9  * top-level source directory and at http://www.gromacs.org.
  10  *
  11  * GROMACS is free software; you can redistribute it and/or
  12  * modify it under the terms of the GNU Lesser General Public License
  13  * as published by the Free Software Foundation; either version 2.1
  14  * of the License, or (at your option) any later version.
  15  *
  16  * GROMACS is distributed in the hope that it will be useful,
  17  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  18  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  19  * Lesser General Public License for more details.
  20  *
  21  * You should have received a copy of the GNU Lesser General Public
  22  * License along with GROMACS; if not, see
  23  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  24  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  25  *
  26  * If you want to redistribute modifications to GROMACS, please
  27  * consider that scientific software is very special. Version
  28  * control is crucial - bugs must be traceable. We will be happy to
  29  * consider code for inclusion in the official distribution, but
  30  * derived work must not be called official GROMACS. Details are found
  31  * in the README & COPYING files - if they are missing, get the
  32  * official version at http://www.gromacs.org.
  33  *
  34  * To help us fund GROMACS development, we humbly ask that you cite
  35  * the research papers on the package. Check out http://www.gromacs.org.
  36  */
  37 #ifndef GMX_FILEIO_XVGR_H
  38 #define GMX_FILEIO_XVGR_H
  39
  40 #include <stdio.h>
  41
  42 #include <string>
  43 #include <vector>
  44
  45 #include "gromacs/utility/basedefinitions.h"
  46 #include "gromacs/utility/real.h"
  47
  48 struct gmx_output_env_t;
  49
  50 /***************************************************
  51  *            XVGR   DEFINITIONS
  52  ***************************************************/
  53 enum {
  54     elNone, elSolid, elDotted, elDashed,
  55     elLongDashed, elDotDashed, elNR
  56 };
  57 /* xvgr line-styles */
  58
  59 enum {
  60     ecWhite, ecFrank, ecBlack = ecFrank,
  61     ecRed, ecGreen, ecBlue, ecYellow, ecBrown, ecGray,
  62     ecPurple, ecLightBlue, ecViolet, ecHolland, ecLila, ecDarkGray,
  63     ecAquamarine, ecOlive, ecNR
  64 };
  65 /* xvgr line-colors */
  66
  67 enum {
  68     eppNone, eppColor, eppPattern, eppNR
  69 };
  70 /* xvgr pattern type */
  71
  72 enum {
  73     evView, evWorld, evNR
  74 };
  75 /* view type */
  76
  77 /***************************************************
  78  *            XVGR   ROUTINES
  79  ***************************************************/
  80
  81 /* Strings such as titles, lables and legends can contain escape sequences
  82  * for formatting. Currently supported are:
  83  * \s : start subscript
  84  * \S : start superscript
  85  * \N : end sub/superscript
  86  * \symbol : where symbol is the full name of a greek letter
  87  *           (see the xvgrstr function in xvgr.c for the full list)
  88  *           when starting with a capital, a capital symbol will be printed,
  89  *           note that symbol does not need to be followed by a space
  90  * \8 : (deprecated) start symbol font
  91  * \4 : (deprecated) end symbol font
  92  */
  93
  94 gmx_bool output_env_get_print_xvgr_codes(const struct gmx_output_env_t *oenv);
  95 /* Returns if we should print xmgrace or xmgr codes */
  96
  97 enum {
  98     exvggtNONE, exvggtXNY, exvggtXYDY, exvggtXYDYDY, exvggtNR
  99 };
 100
 101 void xvgr_header(FILE *fp, const char *title, const std::string &xaxis,
 102                  const std::string &yaxis, int exvg_graph_type,
 103                  const struct gmx_output_env_t *oenv);
 104 /* In most cases you want to use xvgropen_type, which does the same thing
 105  * but takes a filename and opens it.
 106  */
 107
 108 FILE *xvgropen_type(const char *fn, const char *title, const std::string &xaxis,
 109                     const std::string &yaxis, int exvg_graph_type,
 110                     const struct gmx_output_env_t *oenv);
 111 /* Open a file, and write a title, and axis-labels in Xvgr format
 112  * or write nothing when oenv specifies so.
 113  * The xvgr graph type enum is defined above.
 114  */
 115
 116 FILE *xvgropen(const char *fn, const char *title, const std::string &xaxis,
 117                const std::string &yaxis, const struct gmx_output_env_t *oenv);
 118 /* Calls xvgropen_type with graph type xvggtXNY. */
 119
 120 /* Close xvgr file, and clean up internal file buffers correctly */
 121 void xvgrclose(FILE *fp);
 122
 123 void xvgr_subtitle(FILE *out, const char *subtitle,
 124                    const struct gmx_output_env_t *oenv);
 125 /* Set the subtitle in xvgr */
 126
 127 void xvgr_view(FILE *out, real xmin, real ymin, real xmax, real ymax,
 128                const struct gmx_output_env_t *oenv);
 129 /* Set the view in xvgr */
 130
 131 void xvgr_world(FILE *out, real xmin, real ymin, real xmax, real ymax,
 132                 const struct gmx_output_env_t *oenv);
 133 /* Set the world in xvgr */
 134
 135 void xvgrLegend(FILE                           *out,
 136                 const std::vector<std::string> &setNames,
 137                 const struct gmx_output_env_t  *oenv);
 138 /* Make a legend box, and also modifies the view to make room for the legend */
 139
 140 void xvgr_legend(FILE *out, int nsets, const char** setnames,
 141                  const struct gmx_output_env_t *oenv);
 142 /* Make a legend box, and also modifies the view to make room for the legend */
 143
 144 void xvgr_new_dataset(FILE *out,
 145                       int nr_first, int nsets, const char **setnames,
 146                       const struct gmx_output_env_t *oenv);
 147 /* End the previous data set(s) and start new one(s).
 148     nr_first = the global set number of the first new set (or 0 if no legend)
 149     nsets = the number of sets (or 0 if no legends)
 150     setnames = the set names (or NULL if no legends)
 151  */
 152
 153 void xvgr_line_props(FILE *out, int NrSet, int LineStyle, int LineColor,
 154                      const struct gmx_output_env_t *oenv);
 155 /* Set xvgr line styles and colors */
 156
 157 void xvgr_box(FILE *out,
 158               int LocType,
 159               real xmin, real ymin, real xmax, real ymax,
 160               int LineStyle, int LineWidth, int LineColor,
 161               int BoxFill, int BoxColor, int BoxPattern,
 162               const struct gmx_output_env_t *oenv);
 163 /* Make a box */
 164
 165 int read_xvg_legend(const char *fn, double ***y, int *ny,
 166                     char **subtitle, char ***legend);
 167 /* Read an xvg file for post processing. The number of rows is returned
 168  * fn is the filename, y is a pointer to a 2D array (to be allocated by
 169  * the routine) ny is the number of columns (including X if appropriate).
 170  * If subtitle!=NULL, read the subtitle (when present),
 171  * the subtitle string will be NULL when not present.
 172  * If legend!=NULL, read the legends for the sets (when present),
 173  * 0 is the first y legend, the legend string will be NULL when not present.
 174  */
 175
 176 int read_xvg(const char *fn, double ***y, int *ny);
 177 /* As read_xvg_legend, but does not read legends. */
 178
 179 void write_xvg(const char *fn, const char *title, int nx, int ny, real **y,
 180                const char** leg, const struct gmx_output_env_t *oenv);
 181 /* Write a two D array (y) of dimensions nx rows times
 182  * ny columns to a file. If leg != NULL it will be written too.
 183  */
 184
 185
 186 /* This function reads ascii (xvg) files and extracts the data sets to a
 187  * two dimensional array which is returned.
 188  */
 189 real **read_xvg_time(const char *fn,
 190                      gmx_bool bHaveT,
 191                      gmx_bool bTB, real tb,
 192                      gmx_bool bTE, real te,
 193                      int nsets_in, int *nset, int *nval,
 194                      real *dt, real **t);
 195 #endif