Feature Requests
From CRYSTALS
Add feature requests to the bottom of this page. If they're
good, we might get around to adding them one day. As this is a
'discussion' type page, please indent your comments appropriately.
I will refactor the page occasionally and maybe organise things into
sub-categories.
There is a possibilty to change the type of an atom in the graphics window, but the types available seem to be hardcoded. It would be nice to take them from the composition stored in CRYSTALS.
- Indeed it would. Currently the menus can't be redefined after they are created. Although the text can be changed, that wouldn't help in this case as we don't know how many elements are needed.
- Just for info, the types are actually defined in popup-atom.srt in your CRYSTALS directory, so if you want to add some of your favourite elements then it is simply a matter of understanding the format used there - fairly simple. Richard Cooper 16:57, 8 Oct 2004 (BST)
I would like torsion angles in the CIF. I think it is an Acta journal requirement.
- It isn't. Richard Cooper 16:57, 8 Oct 2004 (BST)
In the CIF Goodies: For the pull-down for Unit Cell Refinement, a reference to Bruker's SAINT would be great (I'm sure many people use SAINT for data integration and cell refinement).
- Will do. Richard Cooper 16:57, 8 Oct 2004 (BST)
What's happening about the linux version? Your website says it should have been released four years ago...
- Oh. Click the link to see what is to be done: Linux version. Richard Cooper 16:57, 8 Oct 2004 (BST)
Good to hear that there is apparantly more than one person waiting for the Linux version ... (A. van der Lee).
What's happening about the Mac version?
Click the link to see what is to be done: Mac version.
Would it be possible to include a mechanism to shift molecules by symmetry operators and by unit cell translations? I haven't found a method for doing that (aside from manually altering the coordinates within the atom list file).
- It is possible. I've added a bit to the FAQ, see: move atoms by symmetry Richard Cooper 16:57, 8 Oct 2004 (BST)
I would like it if CRYSTALS put the current folder name in the title bar when first starting up. Currently it only does this if you choose File->Open DSC and open another structure.
In the CIF Goodies: for the pull-down menu for Structure Solution a reference to SIR2002 would be useful; the majority of my structures is solved by this program.
- It will be done. In the mean time, it is possible to associate the Sir2002 reference with the
'Unknown' default option in the CIF Goodies dialog:
- Edit \wincrys\script\reftab.dat
- Replace reference number #001 with the proper Sir2002 reference. (It will be something like the Sir92 reference #011, I imagine).
- reftab.dat must be in alphabetical order by the first authors name, so move the new reference down the file to the right place.
- Richard Cooper 11:14, 13 Oct 2004 (BST)
Could crystals calculate the Flack parameter, and report that? Thanks! --Beetstra 15:29, 15 Jan 2008 (UTC)
I would like it if CRYSTALS ......
