From: SourceForge.net <no...@so...> - 2010-07-30 06:00:43
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Feature Requests item #3036296, was opened at 2010-07-28 17:18 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=3036296&group_id=23629 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: Closed Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: complete molecule fragments Initial Comment: Unless I've missed it, a simple method to fill a unit-cell and then complete any molecular fragments that straddles the cell boundaries would be great. Presently I might have one hydrogen from a water molecule near a cell face; given the information that this atom should be connected to an O and that to another H, it should be possible to complete the fragment, as is done simply in Diamond. ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2010-07-30 01:00 Message: Glad to be of assistance. ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2010-07-29 19:35 Message: Magnificent sir, thankyou! ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-07-29 07:55 Message: It is simple enough to do this. The defaults are there for a reason -- that we want to represent the file data as directly as possible, without any assumptions about what the user "probably" wants. To do as you suggest, you would simply do the following: load "myfile.cif" {444 666 1} display within(molecule, cell=555) # loading a 3x3x3 set of unit cells # display only the molecules that have one or more atoms within the unit cell. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=3036296&group_id=23629 |