Crystal structure builder duplicates atoms

Bugs item #2964253, was opened at 2010-03-05 14:54
Message generated for change (Tracker Item Submitted) made by nobody
You can respond by visiting:

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Crystal structure builder duplicates atoms

Initial Comment:
Greetings. Your program is really fantastic thanks for all your hard work.

Here is the bug:
When I enlarge the C axis using the super cell builder on molecules such as the one attached, the resulting structure has duplicate atoms. You can check by using the attached file (I got atom positions from paper: Imberty 1988 Biopolymers v27 p1206) and build up the c axis in super cell builder (aka make c=1 and generate) and you can see if you select rings or if you look in cartesian editor that there are some atom duplicates. This occurs because there are slightly more atoms in this basic structure than should be in one unit cell, so those get duplicated. I have found no solution to this other than random cutting, or using excel to easily find duplicates and erase them. It would be great if you put in a routine to get rid of duplicate atoms, either in the cell builder or seperately.

Thanks so much.

You can respond by visiting: