Reports and Images

ORTEP

The ORTEP representation of a molecular structure has been around since the early 1970s, and is still one of the clearest ways to display the results of x-ray structural analyses.

Olex2 provides the tools to create these images 'interactively' - i.e. the orientation of the molecule and the position of labels on the screen is what you will get in the file, although we don't currently offer a preview of the actual ORTEP image in the Structure window.

From the Olex2 GUI

You can find a number of controls for ORTEP images under Tools > Images > Postscript Images on the GUI. We suggest that you install Ghostview on your machine - that way you can see the created ps files immediately (if you don't close Ghostview, it will automatically update an image if a new version arrives!). Press the GO button in Olex2 and see what you get! Not all options for generating ORTEP images are currently implemented on the GUI, but you can always make use of the command line.

From the Command Line

There are many more settings available from the command line - an overview of the available commands are here.

You can also type

help pictps

in Olex2 to get a list of available commands

With this, you will be able to generate every image you might possibly want. You may want to start from the GUI, get the 'look' you like from there, then type 'log'. Towards the end of the log file will be the command that was actually issued to create the image, for example:

pictps sucrose.ps -lw_ellipse=0.4 -lw_octant=1.0 -lw_pie=0.6 -div_pie=5 -scale_hb=0.6

You can copy and paste this command into Olex2, and then add any command you wish after it.

Example: If you want to control the atoms that are shown with cut-out octants, the following will be useful:

-octants=$C

In addtion to all heteroatoms, all carbon atoms will be shown with octants.

-octants=$C,-C35

In addtion to all heteroatoms, all carbon atoms except C35 will be shown with octants.

Tools > Images > Bitmap Images

Olex2 supports various bitmap formats, but we recommend that you use the .png format (it uses a lossless compression that produces relatively small files, especially when the image isn't full half-tone, i.e. images of your structrues!)

In the size pane, if you either choose or type

• a number smaller than 100: the resulting image size will be that multiple of your current screensize
• a number larger than 100: the resulting image size will have a width of that number in pixels

The image will be saved to the current folder.