include/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  * check out http://www.gromacs.org for more information.
   7  * Copyright (c) 2012, by the GROMACS development team, led by
   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39 #ifndef _xvgr_h
  40 #define _xvgr_h
  41
  42 #include "visibility.h"
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45 #include "viewit.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 /***************************************************
  52  *            XVGR   DEFINITIONS
  53  ***************************************************/
  54 enum {
  55   elNone, elSolid, elDotted, elDashed,
  56   elLongDashed, elDotDashed, elNR
  57 };
  58 /* xvgr line-styles */
  59
  60 enum {
  61   ecWhite, ecFrank, ecBlack=ecFrank,
  62   ecRed, ecGreen, ecBlue, ecYellow, ecBrown, ecGray,
  63   ecPurple, ecLightBlue, ecViolet, ecHolland, ecLila, ecDarkGray,
  64   ecAquamarine, ecOlive, ecNR
  65 };
  66 /* xvgr line-colors */
  67
  68 enum {
  69   eppNone, eppColor, eppPattern, eppNR
  70 };
  71 /* xvgr pattern type */
  72
  73 enum {
  74   evView, evWorld, evNR
  75 };
  76 /* view type */
  77
  78 /***************************************************
  79  *            XVGR   ROUTINES
  80  ***************************************************/
  81
  82 /* Strings such as titles, lables and legends can contain escape sequences
  83  * for formatting. Currently supported are:
  84  * \s : start subscript
  85  * \S : start superscript
  86  * \N : end sub/superscript
  87  * \symbol : where symbol is the full name of a greek letter
  88  *           (see the xvgrstr function in xvgr.c for the full list)
  89  *           when starting with a capital, a capital symbol will be printed,
  90  *           note that symbol does not need to be followed by a space
  91  * \8 : (deprecated) start symbol font
  92  * \4 : (deprecated) end symbol font
  93  */
  94
  95 GMX_LIBGMX_EXPORT
  96 gmx_bool output_env_get_print_xvgr_codes(const output_env_t oenv);
  97 /* Returns if we should print xmgrace or xmgr codes */
  98
  99 enum {
 100   exvggtNONE, exvggtXNY, exvggtXYDY, exvggtXYDYDY, exvggtNR
 101 };
 102
 103 GMX_LIBGMX_EXPORT
 104 void xvgr_header(FILE *fp,const char *title,const char *xaxis,
 105                         const char *yaxis,int exvg_graph_type,
 106                         const output_env_t oenv);
 107 /* In most cases you want to use xvgropen_type, which does the same thing
 108  * but takes a filename and opens it.
 109  */
 110
 111 GMX_LIBGMX_EXPORT
 112 FILE *xvgropen_type(const char *fn,const char *title,const char *xaxis,
 113                            const char *yaxis,int exvg_graph_type,
 114                            const output_env_t oenv);
 115 /* Open a file, and write a title, and axis-labels in Xvgr format
 116  * or write nothing when oenv specifies so.
 117  * The xvgr graph type enum is defined above.
 118  */
 119
 120 GMX_LIBGMX_EXPORT
 121 FILE *xvgropen(const char *fn,const char *title,const char *xaxis,
 122                       const char *yaxis,const output_env_t oenv);
 123 /* Calls xvgropen_type with graph type xvggtXNY. */
 124
 125 /* Close xvgr file, and clean up internal file buffers correctly */
 126 GMX_LIBGMX_EXPORT
 127 void xvgrclose(FILE *fp);
 128
 129 GMX_LIBGMX_EXPORT
 130 void xvgr_subtitle(FILE *out,const char *subtitle,
 131                           const output_env_t oenv);
 132 /* Set the subtitle in xvgr */
 133
 134 GMX_LIBGMX_EXPORT
 135 void xvgr_view(FILE *out,real xmin,real ymin,real xmax,real ymax,
 136                       const output_env_t oenv);
 137 /* Set the view in xvgr */
 138
 139 GMX_LIBGMX_EXPORT
 140 void xvgr_world(FILE *out,real xmin,real ymin,real xmax,real ymax,
 141                        const output_env_t oenv);
 142 /* Set the world in xvgr */
 143
 144 GMX_LIBGMX_EXPORT
 145 void xvgr_legend(FILE *out,int nsets,const char** setnames,
 146                  const output_env_t oenv);
 147 /* Make a legend box, and also modifies the view to make room for the legend */
 148
 149
 150 GMX_LIBGMX_EXPORT
 151 void xvgr_new_dataset(FILE *out,
 152                       int nr_first, int nsets, const char **setnames,
 153                       const output_env_t oenv);
 154 /* End the previous data set(s) and start new one(s).
 155     nr_first = the global set number of the first new set (or 0 if no legend)
 156     nsets = the number of sets (or 0 if no legends)
 157     setnames = the set names (or NULL if no legends)
 158 */
 159
 160 GMX_LIBGMX_EXPORT
 161 void xvgr_line_props(FILE *out,int NrSet,int LineStyle,int LineColor,
 162                             const output_env_t oenv);
 163 /* Set xvgr line styles and colors */
 164
 165 void xvgr_box(FILE *out,
 166                      int LocType,
 167                      real xmin,real ymin,real xmax,real ymax,
 168                      int LineStyle,int LineWidth,int LineColor,
 169                      int BoxFill,int BoxColor,int BoxPattern,
 170                      const output_env_t oenv);
 171 /* Make a box */
 172
 173 GMX_LIBGMX_EXPORT
 174 int read_xvg_legend(const char *fn,double ***y,int *ny,
 175                            char **subtitle,char ***legend);
 176 /* Read an xvg file for post processing. The number of rows is returned
 177  * fn is the filename, y is a pointer to a 2D array (to be allocated by
 178  * the routine) ny is the number of columns (including X if appropriate).
 179  * If subtitle!=NULL, read the subtitle (when present),
 180  * the subtitle string will be NULL when not present.
 181  * If legend!=NULL, read the legends for the sets (when present),
 182  * 0 is the first y legend, the legend string will be NULL when not present.
 183  */
 184
 185 GMX_LIBGMX_EXPORT
 186 int read_xvg(const char *fn,double ***y,int *ny);
 187 /* As read_xvg_legend, but does not read legends. */
 188
 189 GMX_LIBGMX_EXPORT
 190 void write_xvg(const char *fn,const char *title,int nx,int ny,real **y,
 191                       const char** leg, const output_env_t oenv);
 192 /* Write a two D array (y) of dimensions nx rows times
 193  * ny columns to a file. If leg != NULL it will be written too.
 194  */
 195
 196
 197 /* This function reads ascii (xvg) files and extracts the data sets to a
 198  * two dimensional array which is returned.
 199  */
 200 GMX_LIBGMX_EXPORT
 201 real **read_xvg_time(const char *fn,
 202                             gmx_bool bHaveT,
 203                             gmx_bool bTB,real tb,
 204                             gmx_bool bTE,real te,
 205                             int nsets_in,int *nset,int *nval,
 206                             real *dt,real **t);
 207 #ifdef __cplusplus
 208 }
 209 #endif
 210
 211 #endif  /* _xvgr_h */