[Ifeffit] Hephaestus edge step calculation

[Guanghui Zhang]

Bruce,
Thanks very much for you quick response. I went to
C:\strawberry\perl\site\lib\Demeter\UI\Hephaestus\Formulas.pm
and changed line 176. I did a test and it worked.
There is a small thing that still needs to be fixed, though. When I selected Morality, the unit did not change from "g/cm^3" to "mol/L". For future Hephaestus users who are not aware of our conversation, the unit might be a little be confusing.
It would be great if you can help change that in the next release.

Thanks,
Guanghui






发件人：Bruce Ravel <bravel at bnl.gov>
发送时间：2015-06-22 10:35
主题：Re: [Ifeffit] Hephaestus edge step calculation
收件人："XAFS Analysis using Ifeffit"<ifeffit at millenia.cars.aps.anl.gov>
抄送：


Guanghui, 

Thanks for the helpful bug report.  Turns out to be a silly typo. 
It's fixed at the head of the github repository and will be in the 
next windows installer. 

If you cannot wait, it is a trivial fix.  See: 

  
https://github.com/bruceravel/demeter/blob/master/lib/Demeter/UI/Hephaestus/Formulas.pm#L176 

On your computer, you can replace the file 

   C:\strawberry\perl\site\lib\Demeter\UI\Hephaestus\Formulas.pm 

or edit it to change line 176, which says 

   $density *= $parent->{density}; 

to 

   $density *= $parent->{density}->GetValue; 


Cheers, 
B 



On 06/18/2015 03:01 PM, Guanghui Zhang wrote: 
> Hello, Bruce. 
> Thanks very much for writing and keeping upgrading the amazing software. 
> I was mainly doing homogeneous catalysis, so most of my samples were 
> solution samples. I found that it was quite convienent to calculate the 
> absoption length and edge step using the old version Hephaestus (ifeffit 
> 1.2.11). Simply go to the Formulas tab, choose Molarity, type in the 
> formula, molarity, and energy. The calculation results will show up 
> after clicking the Compute button. For example, if I type in the Formula 
> as Pt, molarity as 0.03 mol/L and Energy as 11564 eV (Pt L3 edge), the 
> calculation results showed as follows: 
> element   number   barns/atom cm^2/gm 
>   --------- ---------------------------------- 
> Pt       1.000 63044.107      194.641 
> This weighs 195.090 amu. 
> Absorbtion length = 0.878 cm at 11564.00 eV 
> for a 0.03 molar sample. 
> Unit edge step length at Pt L3 edge (11564.0 eV) 
> is 15108.1 microns 
> 
> Remember that a molarity calculation only 
> considers the absorption of the solute. 
> The solvent also absorbs. 
> The Elam database and the total cross-sections 
> were used in the calculation. 
> However, in the new version Hephaestus (Demeter 0.9.22, trial version 4, 
> Windows 8 64 bit). It does not work. 
> If I type the same informaiton, Pt, 0.03 mol/L, 11564 eV. The following 
> results showed up. 
> 
> element number barns/atom cm^2/gm 
> 
> --------- ---------------------------------- 
> 
> Pt 1.000 63044.107 194.641 
> 
> This weighs 195.090 amu. 
> 
> Absorption length = *0.0 micron* at 11564 eV for a 0.03 
> 
> molar sample. 
> 
> Unit edge step length at Pt L3 edge (11564.0 eV) is 
> 
> *0.0 microns* 
> 
> Remember that a molarity calculation only considers 
> 
> the absorption of the solute. The solvent also 
> 
> absorbs. 
> 
> The Elam database and the full cross-sections were 
> 
> used in the calculation. 
> 
> If I do the calculation for the solid samples using "density" instead of 
> "Molarity", the calculation worked fine. 
> I am wondering if there is any problem with my softwar and/or laptop, or 
> there is a missing function in the new version Hephaestus. 
> Thanks 
> Guanghui 
> 2015-06-18 
> ------------------------------------------------------------------------ 
> 
> 
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> Ifeffit at millenia.cars.aps.anl.gov 
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> 


--  
  Bruce Ravel  ------------------------------------ bravel at bnl.gov 

  National Institute of Standards and Technology 
  Synchrotron Science Group at NSLS-II 
  Building 535A 
  Upton NY, 11973 

  Homepage:    http://bruceravel.github.io/home/ 
  Software:    https://github.com/bruceravel 
  Demeter:     http://bruceravel.github.io/demeter/ 
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