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
-----------------------------------------------------------
------------------------------------------------------------------------------
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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.
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