Patches item #3452697, was opened at 2011-12-06 11:38 Message generated for change (Tracker Item Submitted) made by coudert You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3452697&group_id=40728
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: François-Xavier Coudert (coudert) Assigned to: Nobody/Anonymous (nobody) Summary: fillUC: Wrap atoms in unit cell with some fuzziness Initial Comment: In fillUC, applying symmetry transformations to the primitive unit cell contents can lead to rounding errors in the fractional coordinates of the atoms generated by symmetry. That's not a big deal, but it has one minor inconvenience: when an atom at some position (0,y,z) is duplicated, some of its images may end up in (0,y2,z2), or (epsilon,y3,z3) or (1-epsilon,y4,z4) (where epsilon is what you imagine, a very small quantity). That's not even a big deal, and duplicates are appropriately removed with my recent patch [1]. However, from a user point of view, it's still somehow annoying that you end up with part of your cell around (x = 0) and part of it around (x = 1) (and similarly for other faces of the cell, of course). Other software I know (CrystalMaker, for instance) deals with it and manages to keep everything on the same side of the cell. We can easily do that by performing the "wrapping back into unit cell" with some fuzziness. The attached patch implements this approach, by moving all content at x > 0.99999 to x = x - 1 (and similarly for y and z). Thanks for considering the patch! FX [1] http://sourceforge.net/tracker/?func=detail&atid=428742&aid=3452482&group_id=40728 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428742&aid=3452697&group_id=40728 ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
