Hi, I checked the space groups. While group P2 is correct and conform to the openbabel database, there is an issue with group P2c which should have the inversion as member, (-x,-y,-z) and not (-x,y,-z) as listed in your file. Not sure if it is related to your problem though
Regards, Jean Brefort Le lundi 18 avril 2016 à 16:58 +0200, Cohen, Ronald a écrit : > I have complex cif files (produced by a crystallography program) and > it is not generating the correct atoms for the space groups P2c or P2 > . I attach the files here. The cif format is quite complex, so it is > not so easy to see what is the problem. I downloaded and built the > latest release on github (https://github.com/openbabel/openbabel) and > it builds as Open Babel 2.3.90 -- Apr 18 2016 -- 10:50:49 . I also > attach output from Crystalmaker which seems to be correct. Thank you > for any help! > > Ron > > --- > Ronald Cohen > Geophysical Laboratory > Carnegie Institution > 5251 Broad Branch Rd., N.W. > Washington, D.C. 20015 > rco...@carnegiescience.edu > office: 202-478-8937 > skype: ronaldcohen > https://twitter.com/recohen3 > https://www.linkedin.com/profile/view?id=163327727 > ------------------------------------------------------------------- > ----------- > Find and fix application performance issues faster with Applications > Manager > Applications Manager provides deep performance insights into multiple > tiers of > your business applications. It resolves application problems quickly > and > reduces your MTTR. Get your free trial! > https://ad.doubleclick.net/ddm/clk/302982198;130105516;z > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ Find and fix application performance issues faster with Applications Manager Applications Manager provides deep performance insights into multiple tiers of your business applications. It resolves application problems quickly and reduces your MTTR. Get your free trial! https://ad.doubleclick.net/ddm/clk/302982198;130105516;z _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
