3.3 Control of Output Files, Print Formats etc.
Control commands are located on the SEARCH menu. Important options are:
- STANDard format print out (default) for 1D information in the probname.jnl
file (see Ex.1). (Vol.2, p.10-45.)
- EXTRA displays PRINT sub-menu from which additional information can be
included in output file and in the DISPLAY menus. The default standard
reference items are: Refcode, Compound and Synonym names, Formula, Author(s),
Reference, Qualifying phrase (if present). (Vol.2, p.10-41.)
- Note: Tests on TEXT (Ex.6) and NUMERIC (Ex.7) items will automatically be
included in the probname.jnl file.
- Various output files can be output by QUEST3D. They are specified
SAVE REFC Produces a probname.gcd file which contains a list of
refcodes for each `kept' entry. (See Section 3.8)
SAVE FDAT Produces a probname.dat file which contains cell information
and 3D coordinates for each `kept' entry. This file is required for
PLUTO (Chapter 5).
SAVE ASER Produces a set of files, probname.ss.ind, probname.ss.tcd and
probname.ss.msk which constitutes a database subset.
SAVE FCON/FBIB Files used in Versions 1 and 2 of CSDS, and have been retained
as some users have software to process them.
Also it is possible to specify these output files in the QUEST sub-menu. Other
files are generated by default by QUEST3D (see Section 2.1 and Exs. 1 to 5).
- POSTSCRIPT command can generate contents of the DISPLAY menus for output
on laser printer. Options are 1D 2D 3D or 2D/3D and number of `frames' per page
can be specified.
- STOP-LIMIT: QUEST3D will exit when a specified number of hits have
accumulated. (Warning: default limit = 1000 hits, raise this if you expect a
large number.) (Vol.2, p.10-67.)
- BEGIN-AT-REFCODE: QUEST3D will skip to a specified refcode and begin the
search there. (Vol.2, p.10-4.)
- GLIST BOND, ANGL, TORS: Save in probname.gls file the complete list of
bond lengths, valence angles and torsion angles. (Vol.2, p.10-16)