9.2 Plotting


Construct input for a plotting program using the table as data. PLOT is a subcommand of TABLE and must follow TABLE or any of its valid subcommands given in the previous section. More than one PLOT command can be included within a single TABLE, and each invocation generates a new plot. However, PLOT must appear after all other TABLE subcommands.

col1, col2,$\dots$ are the names of the table columns to be plotted. These must be an exact subset of those given on the TABLE command. The first column is taken as abscissa, and the values of the remainder will be plotted against it. If no columns are specified, then the entire table is plotted; if a single column is specified, it will be used as abscissa, and all other columns in the table will be plotted as ordinate. options can be chosen from the following.

unix_plot_command consists of the system command needed to start the plotting program, followed by any required options. The whole thing should normally be enclosed in quotation marks to preserve lower-case letters. The default is 'xmgrace'. At present, the Grace program (also known as xmgrace, grace, gracebat), with only numerical data, is supported. The output is also compatible with the portable drop-in replacement for Grace, AptPlot, and if Grace is not found on the system, Molpro will attempt to use AptPlot as default instead.

By default the input file for the plotting program is saved in input.table$n$.plot$m$.agr, where $m$ is an automatically generated sequence number. The name of the plotfile can be modified using the FILE option.
By default, the plot is not shown on the screen but all plot data are saved in the given file. The plotting program can be started interactively by giving the INTERACTIVE option.

If TYPE is specified, type should be set to one of pdf, svg, png, jpeg or eps. The result is that the gracebat program is executed on the plot input file to generate the graph output file in the desired format. This feature depends on the availability of gracebat, and on it supporting the requested output format (for example, at present pdf is supported under Mac OS X, but not in some Linux systems).
rgb should be a string of six hexadecimal digits specifying the red-green-blue colour to use for the background of the plot.
The background of the plot is made transparent (currently implemented only for TYPE=svg).
Prevents spline interpolation of data points
Specifies type of curve to be drawn with points. Possibilities are SPLINE (default; spline interpolation); NONE (equivalent to NOSPLINE); REGRESSION (linear regression line); UPPERBOUNDMAX (maximum gradient line that bounds points from above); UPPERBOUNDMIN (minimum gradient line that bounds points from above); LOWERBOUNDMAX (maximum gradient line that bounds points from below); LOWERBOUNDMIN (minimum gradient line that bounds points from below).
Number of interpolation points (default 20)
LEGEND='x, y'
Position legend at $(x,y)$ on plot.
Do not draw legend; this behaviour is chosen automatically when there is only a single ordinate dataset.
Insert arbitrary Grace command into the plot file; for details, consult http://plasma-gate.weizmann.ac.il/Grace/doc/UsersGuide.html#s5.

The following additional directives can be given before the PLOT directive:

COLOUR,icolour1, icolour2,...
Colour map to be used for columns 1,2,...; zero means to use default values (colours black, blue, red, green cycle)
COLOUR,rgb1, rgb2,...
Absolute colours (6-hex-digit rgb values) to be used for columns 1,2,...;
SYMBOL,isymb1, isymb2,...
Symbol types to be used for columns 1,2,...; -1 means no symbols; zero means to use default values.
LINEWIDTH,width1, width2,...
Line widths to be used for columns 1,2,...; omit to use default values.
LINESTYLE,style1, style2,...
Line styles to be used for columns 1,2,...; omit to use default values.

molpro@molpro.net 2019-06-16