MOLPRO

9 TABLES AND PLOTTING 59
FTYP,typ1, typ2, typ3, . . .
DIGITS,dig1, dig2, dig3, . . .
TYPE
SAVE,file,status
TITLE,title
SORT,col1,col2,. . .
PRINT,key1,key2,. . .
NOPRINT,key1,key2,. . .
NOPUNCH
RANGE,start,end
STATISTICS
Simplified form to modify the format. This gives the type (A,
F, or D) for each column (sensible defaults are normally used).
Give the number of digits after the decimal points to be printed
for each column (sensible defaults are normally used).
Specify a data format for the table. The default is TEXT which
gives a plain text file. Other possibilities are CSV (commaseparated
fields suitable for a spreadsheet), LATEX (a LATEX
table environment), MATHEMATICA (Mathematica code that
assigns the table to an array), MATLAB (Matlab code that assigns
the table to an array), MAPLE (Maple code that assigns
the table to an array), HTML (an HTML TABLE construction),
and XML (an XML document containing a tree representing the
table. The actual format is XHTML).
Specify a file on which the table will be written. If status is
NEW, the file is rewound, otherwise it is appended. If file has a
suffix that is one of txt, csv, tex, m, mpl, html,
xml, and a TYPE command is not specified, then the type will
be set to that which is conventionally appropriate for the suffix.
If file is omitted, then a file name is automatically generated,
with the form input.tablen.ext: input is the basename of the
input file (or molpro if running from standard input); n is a
sequence number that is incremented by one each time a table
is produced; ext is a suffix appropriate to the file format, eg
txt, html, etc.
Specify one line of a title (several TITLE cards may follow
each other). Note that titles are only displayed in the SAVE
file, if the SAVE command is given before the TITLE card.
Sort rows according to increasing values of the given columns.
The columns are sorted in the order they are specified.
Specify print options (TABLE, HEADING, TITLE, WARNING,
FORMAT, SORT). The default is print for the first three, and
noprint for the last three.
Disable print for given keys.
Don’t write data to the punch file (data are written by default).
Specify start and end indices of the variables to be printed.
Print also linear regression and quadratic fits of the data columns.
9.2 Plotting
[PLOT[,col1,col2,...][,options]
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,... 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