Hi Geoff, The Confab branch is ready for merging, or at least consideration for merging, to the master. I would appreciate if you could check it out and let me know if you want any clarification. I've left the confab and calcrmsd executables in there, but I plan to remove them as they are replaced by the --confab op and -oconfabreport format.
One possible bone of contention is that I have changed IsSetupNeeded() for forcefields to always return true. I had some discussion on the list about this several years ago after it caused me to lose a couple of days chasing a segfault where Setup was needed but the function returned false - I was pretty annoyed at the time so I didn't push the issue. In short, I don't think that this function should be part of OB; I think that it is the client's responsibility to implement a function like this if it wants to (e.g. Avogadro actually knows whether a molecule has been changed). A compromise would be to have some sort of flag or option to force this function to be ignored. I don't think there's not much else there that people might disagree with. There were some changes to reduce torsions based on graph symmetry. There actually was code in rotor.cpp and friends to do this but it was disabled. Furthermore it detected graph symmetry by applying the torsion and checking the RMSDs, rather than, well, using graph symmetry. Regards, Noel ------------------------------------------------------------------------------ Try New Relic Now & We'll Send You this Cool Shirt New Relic is the only SaaS-based application performance monitoring service that delivers powerful full stack analytics. Optimize and monitor your browser, app, & servers with just a few lines of code. Try New Relic and get this awesome Nerd Life shirt! http://p.sf.net/sfu/newrelic_d2d_apr _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
