[Jmol-developers] [ jmol-Feature Requests-2962639 ] Connect atoms according to sum of radii

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Feature Requests item #2962639, was opened at 2010-03-03 08:21
Message generated for change (Comment added) made by hansonr
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Category: None
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Connect atoms according to sum of radii

Initial Comment:
Jmol has internal criteria based on atomic radii for auto-connecting atoms (bonds). 
bondTolerance and minBondDistance allow some modification, and specific distance 
ranges can also be specified. But it would be good to be able to specify a fractional 
range eg 0.8 to 1.2 of the sum of the pairs of atomic or ionic radii, perhaps
connect 0.8 1.2 ionic (~cations) (~anions);
connect 0.8 1.2 atomic (~cations) (~anions);
where "ionic" means use ionic radii, and "atomic" use atomic radii.
The use of ionic radii is essential for most inorganic structures.


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>Comment By: Bob Hanson (hansonr)
Date: 2010-03-03 12:28

Message:
done. Jmol 11.9.32

connect 80% 120% {~cations} {~anions}

The "5" sign indicates we are talking about combined atomic radii. No need
for the ionic/atomic distinction -- that is taken care of by Jmol based on
formalCharge.

Bob Hanson

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You can respond by visiting: 
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