From: Matt S. <mes...@gm...> - 2009-01-26 08:38:36
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The symmetry perception routine is done and will be committed once I get the build problem figured out. Here is some sample output: C:\Documents and Settings\MES\Desktop\structures\symmetry pdbs\S4\tetraphenyl-methane.pdb Point Group: S4 E - (NaN, NaN, NaN) S4 - (0.00449859161478609, 0.02330168793802263, -0.9997183573450686) C2 - (0.004906107832780361, 0.023216255594106564, -0.9997184281497078) The procedure I developed finds the full set of symmetry operations and point group for a given IAtomContainer with 3d coordinates. It contains what I consider to be some improvements over existing methods. A publication describing the method will be forthcoming. 2 questions: It does not yet handle screw and glide symmetries. Is this something that people would like to see? Should I alter the code to round off the coordinates? -Matt Sprague |