chem cryst
CRYSTALS manual
University of Oxford

Crystals Primer

Chapter 15: Tailoring The Program

15.1: General Instructions

15.2: File processing

15.3: DOS file name limitaions.

15.4: Automatic Disc extension.

15.5: CRYSINIT files.

15.6: Environment Variables

The user has some control over the run-time aspects of the program. Commands put into a CRYSINIT file are automatically obeyed each time CRYSTALS is started. Under VMS this file is in the users root directory, under DOS it is in the current working directory.
 

 \TITLE                       Any text for a title
 \SET UEQUIV type             Geometric or arithmetric mean
 \SET PAUSE value             Pause interval after each 24 lines of OP
 \USE CONTROL                 Skip the SCRIPT startup mode
 \SET GENERATE state          Generate filename 'extensions'
 \SET LOG state               Control the logging of input
 \SET MONITOR state           Control monitoring of input
 \SET PAGE length
 \SET TERMINAL device         Set VT52 or VT100 for SCRIPTS
 \SET COMMUNICATION speed     Set relative line speed
 \SET TIMING state            Enable timing messages
 \SET LIST   state            Messages about disc transfers
 \SET WATCH number            Select lists to watch
 \SET PRINTER state           On or Off
 

When CRYSTALS is running, instructions stored in a data file can be executed with:

              !\USE  filename
 

To find out what is in a file without obeying it, issue:

             !\TYPE  filename
 

CRYSTALS automatically hooks in suitable files or devices to input and output channels. These can be changed while the program is running. For example, the listings can be directed to a new file, so that the previous file can be printed without stopping CRYSTALS. Output can also be directed to specially named files, or devices. The command used is:

\RELEASE devicename filename

Permitted devices include:

       MONITOR   The screen for online work, otherwise the .MON file (not PCs)
       PRINTER   The main listing file
       LOG   The copy (log) of all input
       PUNCH A card image file
 

The filenames can be any system permitted file name. If omitted, a new file with the default name is opened, possibly over-writing the previous file. Special devices are often available

       :TT   The terminal screen (not PCs)
       :LP   The line printer itself
       :NL   The null device (dustbin)
 
  e.g.
     !\RELEASE PRINTER LP:
         sends output directly to the printer
     !\RELEASE LOG
         releases the log file, which could then
         be edited and used as input
     !\RELEASE PRINTER NL:
         sends the full listing to the dustbin.
 

Under VMS file generation numbers prevent accidental over-writing of previous output. Under DOS and UNIX this facility is not available, nor is it always permitted to switch output to and from the screen or printer directly. The command

       !\SET GENERATE ON
 

causes the second part of the file names to be modified to help reduce this problem. This command could be put in the CRYSINIT file. Under DOS, all files for a given structure gave the specific part set to CRFILE, and the extension identifies the type of file.
 

If the .DSC file becomes full, CRYSTALS makes an attempt to extend it. The number of attempts and the increment are set by the program installer. The user can over -ride the defaults. See the section \DISK. The following commands permits very substantial disk extensions.

       !\DISK
       !EXTEND SIZE=10 TRIES=100
       !END
 

These commands could be put in the CRYSINIT file.
 

Their function is similar to a LOGIN.COM or AUTOEXEC.BAT file, and they contain commands the user always wants executing when CRYSTALS starts. The special instruction \USE CONTROL by-passes SCRIPT mode startup.

       !\ A CRYSINIT file to minimise output and pass directly
       !\ into command mode. Disc extensions are set large.
       !\DISK
       !EXTEND FREE=100 SIZE=10 TRIES=100
       !END
       !\SET TIMING OFF
       !\SET WATCH 5
       !\SET LISTS WRITE
       !\SET SRQ OFF
       !\SET SPEED FAST
       !\USE CONTROL
 

The file CRYSTALS.SRT, usually in the directory CRIMAGES, is a master CRYSINIT file obeyed every time CRYSTALS starts. You may edit this, but take care.

       CRDIR  The directory where CRYSTALS expects to find or put files.
       CRIMAGES The directory containing CRYSTALS
       CRSCP The directory containing the SCRIPTS
 

 


[Getting Started | Example Of A Simple Structure | Overview | Basic Data Input | The Model | Fourier Maps | Preparation Of The Model | Refinement | Seeing The Structure | Molecular Geometry | Publication Listings | Cif Files | Documentation | The Data Base | Tailoring The Program | Advanced Refinements | Scripts | Data Lists And Instructions ]