Chem3D - comment

s.r.chinn
Posts: 345
Joined: 2007-08-16
Location: United States

A possibly interesting supplement to Chem3D may be found on the latest Igor Blog post:
https://www.igorpro.net/blog/


rkigorexch
Posts: 24
Joined: 2007-08-22
Location: Switzerland

Thanks Stephen for the comment and suggestion. Im glad to see Chem3D has been noticed!

The blog entry explains how to use a single path for many bonds, with NaN breaks between the individual bonds. While this reduces the number of data items in the gizmo, Chem3D intentionally does not use this method. Each bond is a separate path, with only start and end points. This is because it is easy for the user to click on a bond and individually modify it. For example, to emphasize a critical or interesting bond by changing the color (or other properties). Other possible uses are to detect special atom pairs and modify the bonds/paths between them. Or to detect double and triple bonds, again to change their representation. These changes can be implemented by the user in Chem3DmakeBonds, to meet their individual requirements.

Rich K


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