GLWidget::updateGeometry needs updates for unit cells

Bugs item #1739844, was opened at 2007-06-19 12:59
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Benoit Jacob (benoitjacob)
Summary: GLWidget::updateGeometry needs updates for unit cells

Initial Comment:
Currently, updateGeometry() only tracks single molecules. The code needs an update to properly handle unit cells. A new SVN update will have the logic, but not necessarily the correct geometric calculation.

Unit cells add translation, starting at the origin, so the center should be at (a + b + c) / 2, although no atom may appear at this point in space. (The a, b, and c vectors are the sides of the parallelepiped defining the unit cell.)

The radius should be the magnitude of this vector from 0,0,0 to the center.

Benoit, could you check this? I’m not sure what needs to happen in updateGeometry – more documentation or comments would be realyl welcome.

Thanks!


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