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Hi Tom-- > The testDist scripts work, but give incorrect output I get the following > 2 lines > in my output files instead of one when running the runTests script: > > /data/tasbu/proj/src/xplor-nih-2.9.7/test/bin.Linux_2.4_i686 > XPLOR-NIH version 2.9.7 > > is at the top of all my output files. Others have also reported this- I think it's because you have bash print out the directory when using the ``cd'' command. Is this correct? If so, I'll see if I can fashion a workaround for the next release. > The more important issue is the I was using a modified version of your > monteCarlo.py code. it looks like I need to test the ic facility a bit better. > > oldCoords = s . pos() > s . setPos ( newCoords ) > s . getEnergy() > s . setPos ( oldCoords ) > > would not re-establish the old positions? Is there something else that > now needs to be reset? Please make sure that newCoords and oldCoords are distinct (not references to the same object). How does the problem manifest itself? Do the energies not get reset? Are the Cartesian atom positions not reset? what is getEnergy()? does this call calcEnergy()? Anyway, I don't this shouldn't be too hard to fix. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFBolN0PK2zrJwS/lYRAs6BAJ9o9FskIv9jpN06UNi5neC4IDHgZACeMp5Z FaK6sxrOnUT3IwX8iPUh0DA= =NpDx -----END PGP SIGNATURE-----
