Piero, on the first issue, I have a feeling this is a bug in the Crystal
file reader, because there's no way Jmol is combining 1.1 atoms into 1.2
atoms. Just can't happen. Do the following:
print {1.1}.length
print {1.2}.length
print {1.1 and 1.2}.length
I have a hunch the reader is copying the atoms multiple times and you are
going to see something like this:
10
20
0
(Crystal file reader bug)
But you might also get
10
20
10
(Jmol select bug)
Which is it? Please send me that file (again).
Bob
On Thu, Sep 2, 2010 at 12:57 PM, P.Canepa <pc...@kent.ac.uk> wrote:
> Dear all,
>
> When I do like var xyzCoord = {1.2}.label(" %16.9[xyz]"); print xyzCoord i
> get
>
> Fe 0.355299979 0.355300009 0.355300009
> Fe1 0.144699976 0.144699991 0.144699991
> Fe1 0.644700050 0.644700050 0.644700050
> Fe 0.855300009 0.855300069 0.855300069
> O 0.555899978 0.944100022 0.250000030
> O 0.249999970 0.555899978 0.944100022
> O 0.944100022 0.250000060 0.555900037
> O 0.444100022 0.055900037 0.750000060
> O 0.750000000 0.444100022 0.055900037
> O 0.055899978 0.750000000 0.444099993
> Fe 0.355299652 0.355299652 0.355299652
> Fe1 0.144700378 0.144700363 0.144700378
> Fe1 0.644700468 0.644700408 0.644700408
> Fe 0.855299592 0.855299652 0.855299592
> O 0.555843592 0.944156408 0.249999940
> O 0.249999970 0.555843532 0.944156349
> O 0.944156468 0.249999881 0.555843532
> O 0.444156408 0.055843621 0.749999881
> O 0.750000000 0.444156408 0.055843621
> O 0.055843592 0.749999940 0.444156379
>
> which includes the second frame but also the first. Now if I type var
> xyzCoord = {1.3}.label(" %16.9[xyz]"); print xyzCoord
> I get 1, 2 and 3 and so on .
> <https://lists.sourceforge.net/lists/listinfo/jmol-users>
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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