CrystalMaker Online Help

AtomSpecsDlog.htmlTEXTStMlB>≥{•≥{•ÅÅÎ CrystalMaker Online Help

Edit Atom Specifications Dialog

This dialog lets you edit atom colours and their radii.

The Edit Atom Specifications dialog (Edit > Atom Specs) lets you override CrystalMaker's default atom colouring and size specifications, and define your own schemes for the currently-plotted structure. (The default atom colours and radii can be controlled from the Elements dialog (Edit > Elements), and various different atom colour/radius sets can be loaded from disc.)

You can access the Edit Atom Specs dialog in one of two ways:-

Select the Edit > Atom Specs menu command; or
In the Edit Crystal dialog, click the Spheres button

In the Edit Atom Specs dialog, you may group atoms according to element name (the default option), or according to crystallographic site. The latter option makes it easy to distinguish between sites that have the same chemical occupancy, but are not related by symmetry.

To group atoms by site, uncheck the Group atoms by element checkbox. All the atoms in the asymmetric unit are now listed, and you can change their colours and radii independently of each other.

Changing Atom Colours

To change the colour of an atom, ensure that the Colours radio button is selected, then click the coloured box to the right of the atom symbol. The standard Macintosh colour picker will be displayed, prompting you to select a new colour.

Setting Atomic Radii

Atomic radii are used by CrystalMaker in two ways:-

To define atom sizes in crystal plots. (In space-filling plots atoms are drawn according to their exact radii values; in other plot modes they are usually scaled to approximately 40% of their standard radii.)
To calculate bond distances in the Edit Bond Specs dialog and for use in other bond searches/generation routines.

You can edit atomic radii by selecting the Radii radio button. Atomic radii are listed next to their corresponding element symbols or site labels. Click on the radius you wish to change and a dialog box will appear prompting you to enter a new radius value, in Angstrom units (1 A = 0.1 nm = 1E-10 m).

Main Menu