Problems with Ortep

Q 1. Why does Ortep-3 give a blank screen when I read in a CIF ?

A 1. This is either because:

  1. There is a syntax error in your CIF. In this case the Ortep Message about using the coordinates from data_ block xx will NOT appear, but short error message(s) from CIFTBX flash on the status bar. Ortep-3 for Windows does not provide CIF checking algorithms (use WinGX for this purpose). You must ensure that your CIF fulfills all the syntax requirements.
    NOTE - the CIF parsing routines used by WinGX and Ortep CANNOT READ a CIF with even a single syntax error. These must be corrected before they can be read.
  2. There is some vital information missing in the CIF, e.g. cell constants. In this case you will see the Ortep Message box about using the coordinates from data_ block xx, but additional error message(s) will flash on the status bar. Please read the Ortep-3 for Windows documentation for the required CIF items.

Q 2. Why do the colours in my printed HPGL file not correspond to those on screen ?

A 2. The HPGL format does not support colours directly - it merely stipulates pen numbers for the graphic objects. The colours associated with any particular pen number are not dictated by the HPGL file, but by your local interpreter of the HPGL file, e.g. the PrintGL program. In other words you need to adjust the parameters associated with your local HPGL interpreter. If the HPGL file is imported into MS-Word, for instance, then the colour associations are fixed by the filter, and a particular pen number is always given the same colour.
On the other hand, the PostScript format DOES directly support colour and will give you the same colours as on screen. It should be used in preference to HPGL if the exact colour hue is important.

Q 3. Why does the POV-Ray file written by Ortep-3 not work with the new version of POV-Ray 3.5 ?

A 3. The latest release of Ortep produces compatible files, but there is only a trivial difference. To make your file work, open the .POV file in a text editor (NOT a word processor !!!) and change the line

# version = 3.0
# version = 3.5 ;
Thats all !!

Q 4. Why does Ortep-3 sometimes crash when I read in a SHELX file with disordered atoms ?

A 1. This is because of the SHELX PART intructions - they sometimes cause problems with the routine which writes out the Ortep instruction file. I should fix this, but in the meantime, just "REM" out the PART instructions and Ortep should be OK.

Louis J. Farrugia

Department of Chemistry, Joseph Black Building,
University Of Glasgow, Glasgow G12 8QQ
Telephone +44 (0)141 330 5137
FAX +44 (0)141 330 4888


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