Feature request - Hephaestus: Plot multiple standards at once
Dear All, I'm using Hephaestus' standards library to help with some XANES fingerprinting and it's very useful. I would find it quite helpful to be able to select two (or more) standards from the list and plot them on the same graph for comparison. Regards, Ian ---- Ian Godfrey PhD Student, UCL/JAIST Programme Industrial Doctorate Centre in Molecular Modelling and Materials Science, Department of Chemistry, University College London and School of Materials Science, Japan Advanced Institute of Science and Technology i.godfrey@ucl.ac.ukmailto:i.godfrey@ucl.ac.uk i.godfrey@jaist.ac.jpmailto:i.godfrey@jaist.ac.jp
On 02/16/2015 11:41 PM, Godfrey, Ian wrote:
Dear All,
I'm using Hephaestus' standards library to help with some XANES fingerprinting and it's very useful.
I would find it quite helpful to be able to select two (or more) standards from the list and plot them on the same graph for comparison.
Hi Ian, That would not be a hard thing to implement, but I am hesitant to head down this road. I don't want to implement a sort of "Athena lite" in Hephaestus. Seems like what you really want to do is display Hephaestus' standards data in Athena. That way you can actually plot it with your own data. On Windows it can be found in C:\strawberry\perl\site\lib\Demeter\share\standards\data On linux, from the command line, you can find the data by doing ls `perl -e 'use Demeter::Here; print Demeter::Here::here, $/'`/share/standards/data HTH, B -- Bruce Ravel ------------------------------------ bravel@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/
Hi Bruce,
Thanks for the hint - exactly what I need.
Thanks,
Ian
----
Ian Godfrey
PhD Student,
UCL/JAIST Programme
Industrial Doctorate Centre in Molecular Modelling and Materials Science,
Department of Chemistry,
University College London
and
School of Materials Science,
Japan Advanced Institute of Science and Technology
i.godfrey@ucl.ac.uk i.godfrey@jaist.ac.jp
________________________________________
From: ifeffit-bounces@millenia.cars.aps.anl.gov
Dear All,
I'm using Hephaestus' standards library to help with some XANES fingerprinting and it's very useful.
I would find it quite helpful to be able to select two (or more) standards from the list and plot them on the same graph for comparison.
Hi Ian, That would not be a hard thing to implement, but I am hesitant to head down this road. I don't want to implement a sort of "Athena lite" in Hephaestus. Seems like what you really want to do is display Hephaestus' standards data in Athena. That way you can actually plot it with your own data. On Windows it can be found in C:\strawberry\perl\site\lib\Demeter\share\standards\data On linux, from the command line, you can find the data by doing ls `perl -e 'use Demeter::Here; print Demeter::Here::here, $/'`/share/standards/data HTH, B -- Bruce Ravel ------------------------------------ bravel@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/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Dear Bruce,
Following on from this, I noticed the following - I'm not sure whether it's intended behaviour or a bug: The Athena project file with the Ag standard data in has substantially more compounds than are visible in the Hephaestus UI - please see the attached screenshots. I assume they're all supposed to be accessible from the Hephaestus standards library?
(These screenshots were taken in 0.9.21 x64 (beta 3 iirc), Windows 8.1 Pro x64 )
Regards,
Ian
----
Ian Godfrey
PhD Student,
UCL/JAIST Programme
Industrial Doctorate Centre in Molecular Modelling and Materials Science,
Department of Chemistry,
University College London
and
School of Materials Science,
Japan Advanced Institute of Science and Technology
i.godfrey@ucl.ac.uk i.godfrey@jaist.ac.jp
________________________________________
From: ifeffit-bounces@millenia.cars.aps.anl.gov
Dear All,
I'm using Hephaestus' standards library to help with some XANES fingerprinting and it's very useful.
I would find it quite helpful to be able to select two (or more) standards from the list and plot them on the same graph for comparison.
Hi Ian, That would not be a hard thing to implement, but I am hesitant to head down this road. I don't want to implement a sort of "Athena lite" in Hephaestus. Seems like what you really want to do is display Hephaestus' standards data in Athena. That way you can actually plot it with your own data. On Windows it can be found in C:\strawberry\perl\site\lib\Demeter\share\standards\data On linux, from the command line, you can find the data by doing ls `perl -e 'use Demeter::Here; print Demeter::Here::here, $/'`/share/standards/data HTH, B -- Bruce Ravel ------------------------------------ bravel@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/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
On 02/21/2015 04:29 AM, Godfrey, Ian wrote:
Following on from this, I noticed the following - I'm not sure whether it's intended behaviour or a bug: The Athena project file with the Ag standard data in has substantially more compounds than are visible in the Hephaestus UI - please see the attached screenshots. I assume they're all supposed to be accessible from the Hephaestus standards library?
Hi Ian, Neither intended nor a bug. Laziness, pure and simple! Apparently, I started entering the content of the Ag project file into the annotations file: https://github.com/bruceravel/demeter/blob/master/lib/Demeter/share/standard... then stopped. It's kind of tedious work -- the little energy point annotations that Hephaestus plots don't appear out of thin air. If you wanted to finish off the annotations and send them to me, that would be a welcome contribution. This file can be found on your machine at C:\strawberry\site\perl\lib\Demeter\share\standards\standards.ini. The location and people are the same for all the Ag data in that project file. B -- Bruce Ravel ------------------------------------ bravel@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/
Hi Bruce, #If you wanted to finish off the annotations and send them to me, that #would be a welcome contribution. This file can be found on your machine #at C:\strawberry\site\perl\lib\Demeter\share\standards\standards.ini. #The location and people are the same for all the Ag data in that project #file. I've sent a expanded version of standards.ini to you via GitHub. The points of interest I added were all identified from the derivatives. I've assumed that all the data were recorded by the same people (Lenke et al) as the dataset titles ("merge from...") all displayed the same original file path which matched the files already added as being recorded by Lenke. All the best, Ian
participants (2)
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Bruce Ravel
-
Godfrey, Ian