Patches item #3216454, was opened at 2011-03-16 09:37
Message generated for change (Comment added) made by hansonr
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Category: File IO
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: NickEngland (nickengland)
Assigned to: Bob Hanson (hansonr)
Summary: Added support for new CML convention
Initial Comment:
CML spec for representing a crystal structure has slightly changed, this patch
allows the newer format (where the <crrystal> is outside the <molecule> inside
a <module> to be loaded into jmol.
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>Comment By: Bob Hanson (hansonr)
Date: 2011-03-16 15:03
Message:
I've checked in a few changes in the CML reader that should take care of
this.
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Comment By: NickEngland (nickengland)
Date: 2011-03-16 12:31
Message:
Odd, it works with the older files I have. It passed the JUnit tested when
I tried running it in Eclipse. I normally work with Maven projects though,
so I may not have run them properly. I'll upload the older file I was
testing on.
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Comment By: Bob Hanson (hansonr)
Date: 2011-03-16 11:55
Message:
Unfortunately, this patch breaks reading of older files. I will take a look
at it, but please test using the test data set before submitting patches.
Thanks,
Also, this might be the time to update the CML reader as was done for the
CIF reader. When bonding is shown, we now have the CIF reader loading the
model as per general readers -- as a molecular model, not as a crystal
model. Thus, the unit cell is only on by default when a lattice is given,
as for example,
load test-new.cif {1 1 1}
It would make sense to do that. That way, a model loads the same way it
would be loaded into Mercury.
Bob
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