Bugs item #3561720, was opened at 2012-08-25 09:13 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3561720&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: Application Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: k. siegmund (iridos) Assigned to: Bob Hanson (hansonr) Summary: Please don't auto-detect of best representation on load Initial Comment: Hi, when loading files from the gui interface, the types of molecules in the file is auto-detected and the appropriate representation chosen. This _only_ happens when a (pdb) file is loaded from the gui, not when a pdb entry is fetched from the net or a file is specified via the commandline. What's worse, autodetect sometimes fails (e.g. on single amino/nucleic acids e.g. guanosine) and no molecule is shown. Please make it an option in GUI to switch between default and autodetected representation. Cheers, I. ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2012-08-29 17:21 Message: That's fixed for Jmol 13.1.2 and 13.0.2. See http://chemapps.stolaf.edu/jmol/Jmol-13.zip I'm leaving the drag-drop and file|open dialogs to default to show cartoons. Just about all programs do that. But I've added a "PDB cartoons" checkbox to the dialog so that it is easy enough to turn that off. ---------------------------------------------------------------------- Comment By: Angel Herraez (aherraez) Date: 2012-08-29 08:43 Message: I've never quite liked the different default rendering depending on the method used for loading the file, but I won't fight over this feature. There is, however, a point in Iridos's observation with single-residue "proteins" or "nucleics", or otherwise any pdb-formatted file that is not a macromolecule. I've had such seemingly empty Jmol on occasions, until I changed the rendering via popup menu. Quite confusing for users. Maybe we could implement an additional filter that checks e.g. for a minimum number of residues=groups in addition to the pdb filetype. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2012-08-29 05:26 Message: Yes, thanks. That makes it clearer. "Autodetection" for me was in relation to determining file type, not rendering. The cartoon-rendering script reads: zap; load "C:/jmol-dev/bobtest/1crn.pdb";if (_loadScript = '' && defaultLoadScript == '' && _filetype == 'Pdb') { select protein or nucleic;cartoons Only;color structure; select * } so all you have to do is set defaultLoadScript " " to turn that automated rendering off. ---------------------------------------------------------------------- Comment By: k. siegmund (iridos) Date: 2012-08-29 01:19 Message: Sorry for the delay... When I open a file from the commandline, e.g.jmol 2BQ2.pdb.gz (which is PDB entry 2BQ2), then I get a balls-and-sticks representation of the molecule (a short piece of DNA) and "history" of the console shows "load "2BQ2.pdb.gz" Loading a structure via "file->get PDB" again results in a ball-and-stick representation If i use the GUI instead to open the same file (File->open), the console shows: zap; load "file:///[...]2BQ2.pdb.gz";if (_loadScript = '' && defaultLoadScript == '' && _filetype == 'Pdb') { select protein or nucleic;cartoons Only;color structure; select * } Consequently, all protein/DNA moieties are displayed in a cartoon representation. This is ok if it works, but pretty annoying if it doesnt... loading a file with just one guanine molecule is detected as DNA, but a cartoon-representation of a single molecule is an empty screen. While that's a separate bug as such, I think the bigger problem is, that auto-detection can fail in various ways and so the user should have control to switch it on and off? Hope that helped to make my first post clearer. cheers, I. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2012-08-25 16:14 Message: Also -- I don't see how there could be no difference between any of these loads -- the exact same methods are executed. So very important to provide the exact commands you are giving that seem to be causing the problem. Version of Jmol? ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2012-08-25 15:12 Message: Sorry, you will have to be more specific. What exactly are you trying to do, what is the site in question, and where is the problem? It sounds to me like the site you are using for the source of files is not serving up good PDB files. I'd like to see some of them... ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3561720&group_id=23629 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
