Frank Girgsdies
Fri, 12 Mar 2010 01:14:57 -0800
In the GUI mode, you simply initialize a parameter by entering its name in into the grid on the "codes" tab, without the "=" sign! This is equivalent to changing the line of code you've sent from Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 to Site OH num_posns 4 x 0 y 0 z 0.315309 occ O oh; : 0.5 min =0; max =0.5; beq 1 i.e. delete the "=" sign before the "oh". Thus, I think there is no need to use the "prm" command (or the launch mode) in your case. However, there may be cases where it could be convenient to declare a parameter separately. For example, I have a solid solution series where all lattice parameters are a known function of the stoichiometry parameter "X". If I now want to do some restrictive fitting (instead of four independent monoclinic lattice parameters I would like to refine just "X"), then I can use the following workaround to emulate something like the "prm" command in the GUI: I simply add an additional dummy site to my structure phase. Dummy site means that I may chose the name of the site and the element freely, but set the occupancy to zero. Now, I can use the x, y and z coordinates and the Beq as "containers" for my parameters, because with zero occupancy, the dummy atom will not contribute to the calculated intensities! I enter the starting values for my parameter(s) in the "Values" tab of the grid and the parameter name(s) in the "Codes" tab. If a parameter is not to be refined, a "!" needs to precede the parameter name. Maybe this little workaround is useful to some of you. I should add that this trick works in Topas version 3, I'm not sure if it does with other versions... Best wishes, Frank Habib Boughzala wrote:
So,How to initialize a variable ? Cheers /-------Message original-------/ /*De :*/ Kern, Arnt <mailto:arnt.k...@bruker-axs.de>/*Date :*/ 12/03/2010 09:05:03/*A :*/ 'ian.mad...@csiro.au' <mailto:ian.mad...@csiro.au>; habib.boughz...@ipein.rnu.tn <mailto:habib.boughz...@ipein.rnu.tn>; rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>/*Sujet :*/ RE: Topas prm keywordThe keyword "prm" is exclusive to so-called Launch Mode operation, please see also the Technical Reference manual. Cheers, Arnt------------------------------------------------------------------------ *From:* ian.mad...@csiro.au [mailto:ian.mad...@csiro.au] *Sent:* Freitag, 12. März 2010 08:53 *To:* habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr *Subject:* RE: Topas prm keyword Try prm not Prm (ie with all lower case letters)/Cheers// / /o----------------------------oo0oo----------------------------o/ / Ian Madsen/ / Team Leader - Diffraction Science/ / CSIRO Process Science and Engineering/ / Box 312, Clayton South 3169/ / Victoria, AUSTRALIA/ / Phone +61 3 9545 8785 direct/ / +61 3 9545 8500 switch/ / +61 (0) 417 554 935 mobile/ / FAX +61 3 9562 8919/ / Email //_____ian.mad...@csiro.au_/ <mailto:ian.mad...@csiro.au>/ / /o----------------------------oo0oo----------------------------o/------------------------------------------------------------------------ *From:* Habib Boughzala [mailto:habib.boughz...@ipein.rnu.tn] *Sent:* Friday, 12 March 2010 6:45 PM *To:* rietveld_l@ill.fr *Subject:* Topas prm keyword Hi,My mail is intended to Topas users, especially to Dr. Alan Coelho I am trying to determine the carbonate / hydroxide ratio in some compounds.This is a part of 'str' block In the input file (*.inp) __________________________________________________________________________Str ....Prm oh 0.5 ....Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 Site C num_posns 2 x 0 y 0 z 0 occ C =1 - 0.5 oh; : 1 min =0; max =0.5; beq 1 Site Oc num_posns 12 x 0.040114 y 0.953411 z 0.629971 occ O =(1 - 0.5 oh) / 3; : 1 min =0; max =0.25; beq 1__________________________________________________________________________Topas 4.2 run failed... Error: prm command in unrecognised !!! Any suggestion ? P.S. This keyword is unrecognised too in all tutorials inp file examples !!! Thanks for help Habib Prof. Habib Boughzala.*L*aboratoire de *M*atériaux et *C*ristallochimie. *A*ssociation *T*unisienne de *C*ristallographie I.P.E.I.N. Mrezga, 8000. Nabeul. Tunisie. ------------------------------------------------------------------------------------Bruker AXS GmbH, KarlsruheHRB 107524 Amtsgericht Mannheim, Umsatzsteuer-Ident.Nr. DE812037551, Geschäftsführer - Dr. Frank Burgäzy, Bernard Kolodziej, Stephan Franz Westermann------------------------------------------------------------------------------------Der Inhalt dieser E-Mail ist vertraulich und ausschliesslich fuer den bezeichneten Adressaten bestimmt. Wenn Sie nicht der vorgesehene Adressat dieser E-Mail oder dessen Vertreter sein sollten, so beachten Sie bitte, dass jede Form der Kenntnisnahme, Veroeffentlichung, Vervielfaeltigung oder Weitergabe des Inhalts dieser E-Mail unzulaessig ist. Wir bitten Sie, sich in diesem Fall mit dem Absender der E-Mail in Verbindung zu setzen.The information contained in this email is confidential. It is intended solely for the addressee. Access to this email by anyone else is unauthorized. If you are not the intended recipient, any form of disclosure, reproduction, distribution or any action taken or refrained from in reliance on it, is prohibited and may be unlawful. Please notify the sender immediately.------------------------------------------------------------------------------------<http://www.incredimail.com/app/?tag=default_stamp&id=512&lang=12&rui=105259115>