apparently is the 2nd option a Jmol bug because by typing :
print {1.1}.length = 10
print {1.2}.length = 20
print {1.1 and 1.2}.length = 10
I sent you the file too.
Thanks, Piero
Bob, I sent the file to you
--
Please consider the environment before printing this e-mail.
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: pc...@kent.ac.uk
mobile: +44 (0) 7772-9756456
-----------------------------------------------------------
________________________________________
From: Robert Hanson [hans...@stolaf.edu]
Sent: Thursday, September 02, 2010 8:00 PM
To: jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] how export in fractional coordinates
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<mailto: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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