Set Statement

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:

$<$set-statement$>$:==

ABORt=OFF$\vert$NORMal$\vert$ALL

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 statement that was typed interactively, the error message will be printed without program termination (default: normal).

DISPlay-file=$<$filename$>$

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).

ECHO=ON$\vert$OFF

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.

INTEractive=ON$\vert$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).

JOURnal=$<$filename$>$

specifies a log-file for an interactive session. This statement allows one to specify a journal file during an interactive session that contains all statements that were typed (default: none).

MESSage=OFF$\vert$NORMal$\vert$ALL

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.

PRECision=$<$integer$>$

specifies the number of significant digits for substitution of symbols representing real numbers to output; this does not affect the internal precision of the calculations (default: 6).

PRINt-file=$<$filename$>$

specifies an output file for all PRINt statements (default: OUTPUT).

SEED=$<$real$>$

is a seed for X-PLOR's internal random-number generator . It can be any positive real number.

TIMing=ON$\vert$OFF

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).

TOLTorsion=$<$real$>$

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.