Bugs item #3010297, was opened at 2010-06-02 02:10 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3010297&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: File Input/Output Group: None Status: Closed Resolution: Fixed Priority: 5 Private: No Submitted By: mpjohans (mpjohans) Assigned to: Miguel (migueljmol) Summary: HyperChem .hin import broken in 12.0 RC Initial Comment: Somewhere between 11.8.24 and 12.0.RC11 (and still broken in 12.0.RC15) the import of the HyperChem .hin file format broke. A simple test.hin that doesn't open: --- forcefield mm+ sys 0 1 1 seed -1110 mol 1 atom 1 - O O2 - 0 1.019665 0.7672257 8.592104e-017 2 2 s 3 s atom 2 - H HO - 0 1.280643 1.672272 -1.432772e-016 1 1 s atom 3 - H HO - 0 1.833129 0.292298 2.211988e-016 1 1 s endmol 1 --- If the first three lines (forcefield, sys, seed) are removed, it does open, though. ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2010-06-02 10:47 Message: I think we are OK -- Jmol 12.0 had moved the check to the first line of the file, that's all. There was a conflict with AIMS files, but that is fixed. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-06-02 10:44 Message: Fixed for Jmol 12.0.RC16 ---------------------------------------------------------------------- Comment By: Angel Herraez (aherraez) Date: 2010-06-02 10:44 Message: 1. It's going to be difficult to decide if a file is HIN format if the data structure is so variable at the beginning. 2. I think it important to follow the standard specification for the file format. So, please, yes, try to find that doc. 3. Add a link to the specification at http://wiki.jmol.org/index.php/File_formats/Coordinates#HIV_.2F_HIN_.28Hyperchem.29 (or pass it to me and I will add it there) ---------------------------------------------------------------------- Comment By: mpjohans (mpjohans) Date: 2010-06-02 10:04 Message: In principle there could be a lot of lines, but usually not. The "extra" lines can also be present at the end of the file, after the specification of the molecule (or molecules). I checked the HyperChem web site (http://www.hyper.com) for a full specification, but couldn't find it, at least not without registering. I can do that if necessary, though. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-06-02 09:53 Message: Is that to say that there could be many lines - 10 -20 -100 - prior to "mol 1"? ---------------------------------------------------------------------- Comment By: mpjohans (mpjohans) Date: 2010-06-02 09:50 Message: They are part of the HIN file standard specification, along with a bunch of other keywords. But from Jmol's point of view, I guess they could be considered comments ("real" comment lines start with a ; character). Thanks for looking into this! ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-06-02 09:35 Message: Do you know where those three lines are coming from? Are they just comments? ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-06-02 09:34 Message: until fixed, you will need to use: load "hyperchem::xxxx.hin" that is, force Jmol to use the hyperchem reader. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3010297&group_id=23629 ------------------------------------------------------------------------------ _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
