On 20/12/10 14:55, David Komander wrote:
> Dear all
> I have noticed a (related?) CRYST1 problem/bug/feature.
> superposing 2 molecules in 2 different cells, and saving the moved molecule, changed the CRYST1 record of the saved file to the one from the reference molecule.
>
> original pdb
> CRYST1 60.400 72.150 133.010 90.00 90.00 90.00 P 21 21 21
> SCALE1 0.016556 0.000000 0.000000 0.00000
> SCALE2 0.000000 0.013860 0.000000 0.00000
> SCALE3 0.000000 0.000000 0.007518 0.00000
>
> after coot SSM and save_as
> CRYST1 69.675 39.000 36.255 90.00 111.69 90.00 C 1 2 1
> SCALE1 0.014352 0.000000 0.005709 0.00000
> SCALE2 0.000000 0.025641 0.000000 0.00000
> SCALE3 0.000000 0.000000 0.029684 0.00000
>
> this generates very funny results in PyMol. Changing the CRYST record after saving to the original cell seems to fix this, but surely the CRYST record should stay the same upon loading and saving a pdb-file?
>
> I wonder if this is to do with me? I am running coot on a MBP, snow leopard, and just upgraded to the latest version of everything using the latest builds from Bill Scott. Let me know if I have left out some crucial information.
>
Hello David,
Yes, saving and loading a file should not change the CELL card.
Which version are you using?
$ coot --version-full
This code was updated in rev 3272.
After SSMing, the moving molecule should match the CELL, SCALE and ORIGx
cards of the reference molecule.
Paul.
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