/icsd/cifdraw.php?filen=help/kcaf3.cif
It seems that even if vanilla Jmol doesn't do quite what you want, the
scripting language is now so powerful that you can modify the behavior as
required.
Thanks again Bob.
__
Dr Alan Hewat, NeutronOptics, Grenoble
the question what volume is available for those atoms)
Alan.
Robert Hanson said:
On Sun, Mar 14, 2010 at 9:49 AM, Alan Hewat he...@ill.fr wrote:
Bob has immediately corrected this problem with isosurfaces for large
numbers of invisible atoms in 11.9.33_dev. It works perfectly. Many
thanks.
Now I
atoms.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
alan.he...@neutronoptics.com +33.476.98.41.68
http://www.NeutronOptics.com/hewat
ON VISIBLE.
The point is that sometimes you want to select even the invisible atom
sites, but would prefer only the visible atom selection to be hallowed.
Alan.
Alan Hewat said:
I'm coming back to this because I think I understand why isosurface
scripts that work with Jmol 11.8.18 no longer work
then.
Alan
Alan Hewat said:
Bob has immediately corrected this problem with isosurfaces for large
numbers of invisible atoms in 11.9.33_dev. It works perfectly. Many
thanks.
Now I have an associated question :-) Why is the qualifier VISIBLE
imposed for set picking SELECT with SITE
{ 1 1 1 };...
But obviously I need the original construct in order to construct all the
polyhedra :-)
Alan.
On Wed, Feb 10, 2010 at 3:50 AM, Alan Hewat he...@ill.fr wrote:
Is it possible that some isosurface scripts have been broken with recent
Jmol updates ? For example the isosurface POCKET
% is a clearer
syntax and will be the suggested method.
see http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11.zip
Bob
On Sun, Feb 28, 2010 at 5:39 PM, Alan Hewat he...@ill.fr wrote:
Whether bonds connecting atoms are drawn or not should depend on the sum
of the atom or ionic radii, and should
the minimum bond distance for autobonding. Should be set prior to
file loading for proper maintainence of the Jmol state.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
alan.he...@neutronoptics.com +33.476.98.41.68
http://www.NeutronOptics.com/hewat
radii, and atomic use atomic radii.
The use of ionic radii is essential for most inorganic structures.
On Wed, Mar 3, 2010 at 5:29 AM, Alan Hewat he...@ill.fr wrote:
Thanks Angel. bondTolerance and minBondDistance look useful, but only to
add a fixed distance
;
it would be good to be able to connect them within a range of fractions of
their combined ionic or atomic radii eg:
connect (~cations) (~anions) 0.8 1.2 ionic;
or
connect (~cations) (~anions) 0.8 1.2 atomic;
Alan
__
Dr Alan Hewat, NeutronOptics
Yes, I got the syntax wrong; I meant something like:
connect 0.8 2.5 (~cations) (~anions);
connect 0.8 1.2 ionic (~cations) (~anions);
connect 0.8 1.2 atomic (~cations) (~anions);
Alan Hewat said:
connect (~cations) (~anions) 0.8 2.5;
connect (~cations) (~anions) 0.8 1.2 ionic;
connect
familiar with the syntax than you
imagine :-) And I posted this to the list because it may be of general
interest.
Thanks again Bob, Alan.
On Thu, Feb 11, 2010 at 1:35 PM, Alan Hewat alan.he...@neutronoptics.com
wrote:
You could create your own property name and assign it to just the atoms
you
cavities switch :-)
Alan.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
alan.he...@neutronoptics.com +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
alan.he...@neutronoptics.com +33.476.98.41.68
http://www.NeutronOptics.com/hewat
Alan Hewat wrote Sept 2006:
Can we eventually use our own table of radii ?
...
David Brown tells me that the best values for ionic radii are still
those of Shannon and Prewitt 1969, Acta Cryst. B25, 925-946 (for oxides)
and Shannon 1976 Acta Cryst. A32, 751-767 (for halides)
Bob and others
need me to do this. Just:
create a list that looks like this:
{Na and formalcharge = 1}.vdw = 1.3
{Cl and formalcharge = -1}.vdw = 2.4
etc.
then run it as a default script. True, it's van der waals, but you
probably
don't care. Right?
Bob
On Thu, Feb 4, 2010 at 9:18 AM, Alan Hewat he
.
This needs checking!
Also, it occurs to me that MAYBE the reason CIF format docs do not
define these terms is that they are not known for sure -- that the
betaij values might imply different definitions. Just something to check
out.
Bob
Alan Hewat wrote:
Bob Hanson said:
This is fixed
Beta_ij,
as recently as 2007, even though it is not officially defined in CIF :-)
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
it is the minimum ellipsoid radius. But it
bumps the selection halo up.
of course, then you have to turn spacefill and ellipsoids on/off
together
Bob
Alan Hewat wrote:
More specifically,the manual says The size of the halo, originally 20%
of the van der Waals radius of the atom, can be set
So far as I can see, selection halos don't display with thermal ellipsoids
in jmol 11.5.37, even though the atoms are indeed selected.
Alan.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http
Hmm. let me re-phrase that ;-) The selection halos do display with thermal
ellipsoids, but they are so small that they are sometimes hidden by the
ellipsoids. With atom spheres they re-scale according to the size of the
spheres.
Alan.
Alan Hewat said:
So far as I can see, selection halos don't
.
Alan.
Alan Hewat said:
Hmm. let me re-phrase that ;-) The selection halos do display with thermal
ellipsoids, but they are so small that they are sometimes hidden by the
ellipsoids. With atom spheres they re-scale according to the size of the
spheres.
Alan.
Alan Hewat said:
So far as I can
image to use to verify. hexagonal lattice would be good.
Alan Hewat wrote:
Oops! For B_i_j and Beta_i_j CIF files below read B_ij and Beta_ij. Alan.
Alan Hewat said:
I have finally sorted out ICSD to search for papers reporting Uij, Bij,
or
Betaij and to output these as CIF's. (Although
.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
-
Check out
Oops! For B_i_j and Beta_i_j CIF files below read B_ij and Beta_ij. Alan.
Alan Hewat said:
I have finally sorted out ICSD to search for papers reporting Uij, Bij, or
Betaij and to output these as CIF's. (Although Beta_i_j is not officially
defined as a CIF field, there are hundreds of older
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
-
This SF.net email is sponsored
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
-
This SF.net
.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
-
This SF.net
://chemapps.stolaf.edu/jmol/docs/examples-11/ellipsoids.jpg
http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11_5.zip
Bob
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
://chemapps.stolaf.edu/jmol/docs/examples-11/ellipsoids.jpg
http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11_5.zip
Bob
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
http://chemapps.stolaf.edu/jmol/docs/examples-11/ellipsoids.jpg
http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11_5.zip
Bob
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
/examples-11/new.htm
http://chemapps.stolaf.edu/jmol/docs/examples-11/ellipsoids.jpg
http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11_5.zip
Bob
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http
anisotropic
examples, add disorder to the Title/Comments box (if you have access
to the full database). This is particularly useful to see what is
happening in disordered structures.
Alan (BTW, sorry for the multiple posts earlier).
Alan Hewat said:
Those examples look great Bob. This will be very
International Union of Crystallographye-mail: [EMAIL PROTECTED]
5 Abbey Square, Chester CH1 2HU, England
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
organic
structures. They are perhaps less useful for large organic molecules where
PDB format usually applies.
Alan.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com/hewat
be upgraded.
Bob
Alan Hewat wrote:
I strongly support Brian's request for drawing anisotropic temperature
ellipsoids, and agree with Rich that the full ellipsoid surface should be
drawn, with an option for showing axial lengths. Actually, near the end
of
last year we discussed standards for output
the same even though when I
view the file from the jmol window the new contents are
correctly listed i.e. the drawing no longer corresponds with the contents
listed by view !!!
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax
of the GET query string which is not used
by Jmol.
Thanks Dave. I was surprised and delighted that something so simple
worked. Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet
.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http://www.ill.fr/dif/people/hewat
OK Bob, 11.3.44 is almost perfect :-) But what's with the change in
luminosity of the lattice dimension text block with rotation of the model
? Should lighting not be disabled before the text is drawn?
Alan.
__
Dr Alan Hewat, NeutronOptics, Grenoble
...
Thanks, Alan.
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
http://www.NeutronOptics.com
, the latest jmol 11.3.42 and the latest java update (maybe that
is the problem :-) )
Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http://www.ill.fr/dif/people/hewat
gadgets for that matter, don't miss the i-rack YouTube
clip http://www.youtube.com/watch?v=AGHty_S0TU0
No exit stategy ? Wait until you see our next product, i-ran.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
, which are usually not molecular.
Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http://www.ill.fr/dif/people/hewat
of
materials eg; SciLinks http://www.scilinks.org/ and the Liverpool Physical
Sciences Centre http://www.physsci.heacademy.ac.uk/Resources/WebReviews.aspx
links to Science pages for Teaching etc etc...
Alan.
_
Dr Alan Hewat, ILL Grenoble
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
, is there some way I can get the real-time slabbing of the isosurface back
with this 3D slabbing :-)
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif
, not the details of the display.
What I don't have quite right are the limits of the sliders, and for that
I still have to work out how to get the Z-limits of the visible structure.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax
with multiple
planes.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
://www.blueshoes.org/_bsJavascript/components/slider/examples/example9.html
This could eventually be adapted to displaying such
slabs/sub-volumes.
Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
the unwanted
detail in (x,y). Except of course if you then try rotating around the bit
that is interesting...
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
/cifdraw.php?id[]=70186
I should have remembered that since I have already used isosurface ignore(xxx)
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
the new features, but am looking forward to finding time to try
out the math package.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
catching up on all the new Jmol features).
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/
_
-
Take Surveys. Earn
.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http://www.ill.fr/dif/people/hewat
eg to a PDF file using
input type='button' value='Print'
See eg
http://icsd.ill.fr/icsd/cifdraw.php?filen=help/y12367.cif for an
example of that.
Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
.
Unfortunately Crystallographica also uses a CIF non-standard end-of-file line:
_eof
which also causes 10.9.80 to fail ( _eof should simply be ignored - it is
flagged as a Warning by Encifer).
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE
, but the _eof line seems to be standard and
always throws Jmol.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
for different audiences by constructing one's own scripts and menus.
(When I work out how to use multiple CIF frames correctly).
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/
_
-
Using
Alan Hewat said:
But I too have a problem with 10.9.74, or perhaps with my script that
works with 10.9.73, and I don't use data_global :-) I'm sure it will soon
be sorted.
I just checked. There is already a 10.9.75, and it now works fine, also
with AMS files :-) Thanks Bob.
Alan
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
I am continually delighted by how fast this is moving. I no sooner think
of something new I would like to do, and Bob has already implemented it.
In particular I have updated ICSD to 10.9.72 with ionic isosurfaces and
have been experimenting.
1) A zeolite structure such as:
in Zeolite-rho.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
this field. Fractional
numbers are rounded toward 0.
Alan Hewat wrote:
Firstly, I was wrong :-) in thinking that Jmol does not have access to
different ionic radii for different valence states (thanks Angel and
Phillip). Bob's table radii.xls does indeed contain the various
valence states
6 Acta Cryst. A32, 751-767 (for halides), so I guess the
values in Jmol are fine (I haven't checked).
_____
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http://w
.
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.
Y3+ 3.
Cu2+33 2.333
O2- -2.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people
the radius for a neighbouring valence state rather than the van der Waals
radius ?
3) I will try to suggest a more complete table of empirical ionic radii with
the help of I.David Brown.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL
displacements (in addition to Ctrl-Alt-drag).
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
. There are holes for unlocated H around that N.
Thanks for the explanation of the +x.x.
we could just add
vdw xx%
Yes, that would be useful, or even better to be able to use the ionic
radii (see later).
Many thanks. Alan.
_
Dr Alan Hewat
the ionic radius appropriately
for each ion for a given structure, but maybe this can be left to jmol
12.00 :-) Jmol 11.00 is pretty complete as it is.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
. I think it must be a question
of file formats (pdb, mol) specifying charges in different ways
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people
to be at the blue
end of the spectrum rather than the red end.
Glad we are finally down to the essentials here. Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http
.
A darker shade of blue or a lighter shade of pale? :-) But I'm not keen on
tritium :-) Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/
_
-
Take
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat
generation will use that :-)
Thanks again for all these exciting new possibilities. Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
The doc says that restrict just hides the atoms, so I can still select them,
but how do I unhide them ?
spacefill 20% does it of course. (I knew it was a dumb question - sorry).
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL
, but the red filter allowed some of the green through :-)
This will depend on the PC screen/projector so individual user tweaking is
ideally needed.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme
comment about individual symmetry operations still stands. Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
, certainly those of
Acta, ICSD etc. even though the CIF standard allows it. Multi-line headers
containing #Jmolscript: should then have no problem with any CIF parsers or
applications.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL
, y, z'
Mind you, I don't know why anyone would want to put a blank line there. Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
symmetric structure might fit his data equally well. A
Symmetry script might allow him to visualise the effect of adding
additional symmetry. (More useful for CIF/ShelX than PDB).
Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL
of structure files, preceded by
#Jmolscript, but this does not appear to work for CIF and some
other file types.
Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http
.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al1 Al3+ 4 c 0. 0.6761(3) 0.250 1.
O1 O2- 4 c 0. 0.3100(5) 0.250 1.
O2 O2- 4 c 0. 0.0841(4) 0.250 1.000
Alan.
_
Dr Alan Hewat, ILL
at
XTALX
uses this method. It is simpler, but it asks more of your
user.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)
http://www.ill.fr/dif/AlanHewat.htm
.
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
Alan Hewat wrote:
http://icsd.ill.fr/icsd/index.php?action=Searchelements=na8+si7+o18
This doesn't give any result for most users. I should have written eg:
http://icsd.ill.fr/icsd/index.php?action=Searchelements=na2+si2+o5
Alan.
_
Dr
use the built-in Windows screen capture and trim it later. Replacing
backgrounds is a common need for technical illustrators, and special
effects video/film makers :-)
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
_
-
Using Tomcat
[EMAIL PROTECTED] said:
Alan Hewat wrote:
What would be great would be to have additional picking commands: set
picking ELEMENT (select all atoms of that element)
easy.
That would already be very helpful. I would then click on any Aluminum
atom for example and so select all (visible) aluminum
with multiple CIF frames working fine on:
http://icsd.ill.fr/icsd/help/CIF-help.html
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
I fly over you in Minneapolis on
my way to ACA in Hawaii :-)
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
ements, but I can't get
that syntax to work for CIF files. Am I missing something simple
?
Sorry if these are dumb questions. Alan.
_
Dr Alan Hewat, ILL Grenoble,
FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guil
='window.print()'
Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
:
_
Dr Alan Hewat, ILL Grenoble, FRANCE [EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm
_
Using Tomcat but need to do more
1 - 100 of 102 matches
Mail list logo
