The set statement allows one to change certain parameters that
control X-PLOR program execution and output. The following is
a list of the available statements:
- determines whether program
execution will be terminated in batch mode if an
error is encountered. OFF means no termination in any case,
NORMal means program terminates except in the case of
minor errors, and ALL means program always terminates if
an error is encountered. In interactive mode, i.e., if
the error occurs due to a
that was typed interactively, the error message will be printed without
program termination (default: normal).
- specifies an output file for DISPlay statement
(Section 2.8). The display output can be
redirected to the standard output by specifying
``SET DISPlay=OUTPUT END" (default: OUTPUT).
- determines whether the input stream will be
echoed to standard output. ON means input stream is echoed;
OFF means echo is turned off. In interactive mode,
the echo is always turned off.
- deals with the fact that normally X-PLOR automatically
determines whether the input comes from an interactive device. This
flag overules the automatic assignment. Statements that are
affected are ECHO and ABORt (default: depends on input device).
- specifies a log-file for an interactive session. This
allows one to specify a journal file during an interactive session that
contains all statements that were typed (default: none).
determines whether messages will be printed. OFF means
only very important messages are printed. NORMal means
most messages will be printed. ALL means all
messages will be printed.
- specifies the number
of significant digits for
symbols representing real numbers to output; this
does not affect the internal precision of the calculations (default: 6).
- specifies an output file for all PRINt statements
- is a seed for X-PLOR's internal random-number generator
. It can be any positive
- determines whether timing information is
given for benchmarking X-PLOR. ON means
timing information is given; OFF means no timing
information is given (default: OFF).
- the value of cosine of the angle between two
bonds above which the bonds are considered
colinear and the corresponding DIHE, IMPR or
CDIH enery is truncated to zero (default: 0.99). The current value can
be accessed via the $DIHED_TOL variable.