That's not quite the syntax. For that you need LOAD DATA, not just DATA. But
actually that won't work. What that does is to assume the 0 0 5 is
Cartesian.
First, you simple xyz format, not JME:
data "append"
1
comment line
Ne 0 0 5
end "append"
like that, on separate lines. If you need to use fractional coordinates, you
will need to do something like this:
Var pt = point(0, 0, 5).xyz
Var s = 'data "append"\n1\n\nNe ' + format("%12.3p",pt) + '\nend "append" '
script inline @s
That .xyz there converts the fractional coordinates {0 0 5} to Cartesian.
Bob
On Tue, Nov 23, 2010 at 10:39 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
> Bob
> should it work like that with fractional?
>
> data "append" 1 Ne 0 0 5 try "append" unitcell [ 9.345846 , 9.345846 ,
> 9.345846 , 55.22805 , 55.22805 , 55.22805 ]
>
> Thanks, Piero
>
> On Tue, Nov 23, 2010 at 12:34 PM, P.Canepa <pc...@kent.ac.uk> wrote:
>
>>
>> -------------------------------------------
>> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
>> Sent: Tuesday, November 23, 2010 12:31:46 PM
>> To: jmol-users@lists.sourceforge.net
>> Subject: Re: [Jmol-users] FW: FW: problem adding more than atom
>> sequentially.
>> Auto forwarded by a Rule Piero,
>>
>> I don't think that will be a problem. When you add atoms, unless you
>> specify the unit cell within the LOAD command:
>>
>> LOAD DATA "append" ..... end "append" UNITCELL ....
>>
>> Jmol will assume you are adding Cartesians. If you want to add atoms using
>> fractional coordinates with slab or polymer, we may have to do a little work
>> to get that right -- I did not test that. On option in that case would be to
>> convert those coordinates to Cartesians first using, for example:
>>
>> Var xyz = point(a, b, c).xyz
>>
>> and then using the coordinates of that point in your LOAD command.
>>
>> Bob
>>
>>
>> On Tue, Nov 23, 2010 at 5:52 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
>>
>>> ok Good to know . Take your time.
>>> Remeber to consider SLABs, and POLYMERs. In Slab crystal set the z (old
>>> c) not in fractionals but in Cartesian. for polymer is the same for y and z
>>> (old b a, and c respectively).
>>> Many thanks, Piero
>>>
>>>
>>> On Tue, Nov 23, 2010 at 11:51 AM, pieremanuele canepa
>>> <pc...@kent.ac.uk>wrote:
>>>
>>>>
>>>>
>>>> On Tue, Nov 23, 2010 at 11:46 AM, P.Canepa <pc...@kent.ac.uk> wrote:
>>>>
>>>>>
>>>>> -------------------------------------------
>>>>> From: Robert Hanson[SMTP:hans...@stolaf.edu<smtp%3ahans...@stolaf.edu>]
>>>>>
>>>>> Sent: Tuesday, November 23, 2010 11:45:54 AM
>>>>> To: jmol-users@lists.sourceforge.net
>>>>> Subject: Re: [Jmol-users] FW: problem adding more than atom
>>>>> sequentially.
>>>>> Auto forwarded by a Rule Piero, this is fixed on the SVN.
>>>>>
>>>>> On Sun, Nov 21, 2010 at 4:52 PM, Robert Hanson <hans...@stolaf.edu>wrote:
>>>>>
>>>>>> Well, OK, I found the problem, at least. Jmol is not set up to merge
>>>>>> new atoms into a crystallographic model. Still working...
>>>>>>
>>>>>> Bob
>>>>>>
>>>>>>
>>>>>> 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
>>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> 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
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> *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
>>>> -----------------------------------------------------------
>>>>
>>>>
>>>
>>>
>>> --
>>> *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
>>> -----------------------------------------------------------
>>>
>>>
>>>
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>>>
>>
>>
>> --
>> 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
>>
>
>
>
> --
> *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
> -----------------------------------------------------------
>
>
>
> ------------------------------------------------------------------------------
> Increase Visibility of Your 3D Game App & Earn a Chance To Win $500!
> Tap into the largest installed PC base & get more eyes on your game by
> optimizing for Intel(R) Graphics Technology. Get started today with the
> Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs.
> http://p.sf.net/sfu/intelisp-dev2dev
> _______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> 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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Tap into the largest installed PC base & get more eyes on your game by
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http://p.sf.net/sfu/intelisp-dev2dev
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