[GSAS-II] Rigid body in sequential refinement

[jlzhu04 at iphy.ac.cn]

Dear Brian,

Thanks for your quick response. For the rigid body refinement, once I inserted the rigid body, the sequential fit will not run, and the following massage shows:




Suppose I can run sequential fit with rigid body, how to refine the bond lengths and origin/rotation of the rigid body for each histogram? or that can be obtained from the refinement of the atomic positions?




Thanks,

Jinlong Zhu

-----原始邮件-----
发件人:"Brian Toby" <bhtoby at comcast.net>
发送时间:2018-11-25 23:51:27 (星期日)
收件人: jlzhu04 at iphy.ac.cn
抄送: "gsas-ii at aps.anl.gov" <gsas-ii at aps.anl.gov>
主题: Re: [GSAS-II] Rigid body in sequential refinement


Jinlong, 


I see no reason why a rigid body refinement should not work as part of a sequential fit. Set up the refinement with a single dataset and then add more.


I assume by the second question you are asking how to get the pressure values into G2 as you import the datasets. The problem there is that it depends on how you are reading in your data. Most dataset formats that GSAS-II reads do not have an established way to define metadata such as pressure and the code has a few different ways to get metadata in to deal with that. You can always add the values by hand, histogram by histogram. If you are asking how to plot values against pressure, when entered, press the s (for sequence) key (also in menu button labeled with K) and select it. 


Brian


On Nov 25, 2018, at 2:35 AM, Jinlong Zhu via GSAS-II <gsas-ii at aps.anl.gov> wrote:



Dear All,

Is that possible to do sequential refinement with rigid body restraints?

and how to set pressure (GPa) as the x axis to show the sequential results?

Thanks,




Jinlong Zhu

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Brian Toby
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bhtoby at comcast.net




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