ORTEX a Program for Visualization of Molecular and Crystal Structure including a PC version of ORTEP III

 
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ORTEX is included in Oscail

ORTEX is a program for the study and display of crystal structures which is very easy to use (see the screen images below). The program can display up to 5,000 atom thermal ellipsoids in user defined colour. Dashed bonds which obey symmetry operations may be added using mouse clicks.

ORTEX can calculate distances, angles, dihedrals and planes for atoms selected with the mouse. This includes symmetry related atoms. ESDs are calculated if a CIF file is present.

There are elaborate lattice searching and packing functions and the auto lattice expansion function can use either bonds or H-bonds / contacts. There are adjustable defaults for most options.

The program is controlled by Oscail and integrates easily with Shelxs and Shelxl and can drive Superflip. Atoms may be deleted or renamed and the results are written to the INS file with the Carbon atoms last and sorted in numerical order. The addition of Diff Map peaks is straightforward and there are many options including for example a Q to C and renumber option.

Hard copy, with adjustable label positions for atoms and comments which may include the Å or º symbols. Direct Printing via windows print manager, to the clipboard or print files in HPGL, PNG, JPG, SVG and Postscript formats are available. PNG is probably the most popular for direct import into WORD POWERPOINT etc. HPGL import into Office/WORD/Powerpoint.is only available up to Office 2003 Download filter from Microsoft.There is no HPGL import filter available for Office 2007. 

The program works directly from Shelx files however a general file conversion utility, FORMATS, which can convert to and from Shelx, CSSR, PDB, CIF and standard files is provided.  

In Line Mode the black bonds are nearer and the red bonds are at the back. Rotation is fast and the background may be white or black. The Unit Cell can be added and the view may be set down the a, b or c directions.



Atom mode may have classic Ortep crosshatch, atom outline or colour filled atoms, .



These are the default cell pack with labels and the Dialog


The unit cell vectors 0-a, 0-b and 0-c are colour coded red, green and blue.



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NaCl Lattice pack. Extra boxes may be added in any direction.
 


M-M distance calculated and ESD shown (CIF file required for ESD).



Hard copy is available in a range of formats and resolutions.

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