Bugs item #964835, was opened at 2004-06-02 10:26
Message generated for change (Tracker Item Submitted) made by Item Submitter
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Submitted By: Miguel (migueljmol)
Assigned to: Miguel (migueljmol)
Summary: deal with lone pairs
Initial Comment:
need to come up with some strategy/approach for dealing
with lone pairs of electrons ... as in
samples/xyz/met-enkaphalin_movie.xyz
---------------------------- Original Message
---------------------------- Subject: Re:
[Jmol-developers] element symbol LP
From: "Bob Hanson" <[EMAIL PROTECTED]>
Date: Tue, June 1, 2004 18:52
To: [EMAIL PROTECTED]
--------------------------------------------------------------------------
Rendering of a lone pair would be nice. I suppose
someone out there has a program that wants to "fake" a
display of a lone pair of electrons. This could take
the shape of anything from a teardrop (point on closest
atom; center of tear on xyz coordinate) or, more
likely, just a pair of dots like this:
X :
whose imaginary connecting line is perpendicular to the
line connecting the xyz coordinate to that of the
nearest atom.
Chime ignores these.
Miguel wrote:
>>>The file samples/xyz/met-enkaphalin_movie.xyz
contains the element symbol
>>>'LP'
>>>...
>>>H 2.056 2.462 -4.930
>>>S 3.057 4.570 -4.353
>>>LP 3.502 4.170 -4.030
>>>LP 2.652 5.106 -4.475
>>>C 3.658 4.243 -6.025
>>>H 4.409 3.452 -5.958
>>>...
>>>
>>>Do you know what this is supposed to be?
>>
>>Lone pair.
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