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#12 Normal vector of ring is wrong

open
nobody
None
5
2011-02-15
2011-02-15
wmiaztahrd
No

when I find the ring and then print the normal vector for the attached molecule, it says the norm is along the z-axis, yet, if you look at the input, the norm should be along the y-axis.

Discussion

  •  wmiaztahrd

    wmiaztahrd - 2011-02-15

    The molecule

     
  •  wmiaztahrd

    wmiaztahrd - 2011-02-15

    sorry, I forgot to include:
    Perl v5.8.8 built for x86_64-linux-thread-multi
    PerlMol-0.35

    Here is a short piece of code:

    use Chemistry::File ':auto';
    use Chemistry::Mol;
    use Chemistry::InternalCoords::Builder 'build_zmat';
    use Chemistry::Ring::Find 'find_rings';

    $mol = Chemistry::Mol->read("tmp.xyz");
    build_zmat($mol);
    @rings = find_rings($mol);
    ($norm1, $d1) = $rings[0]->plane;
    print $norm1;

     

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