On Thursday 11 March 2004 08:43 am, Schmithals wrote:
- Making 'Sum of paths (no fit)' produces no output (when no data file is loaded). In 'Co Cubic 2.apj' I set up an Atoms page and ran the FEFF calculation. When choosing 'Sum of paths (no fit)' | all paths from the menu it will indicate a correct calculation but when trying to plot the fit it will fail.
This project file is triggering several repititions of the same bug. The bug (my fault!) is triggered by not having data in the project. I believe that you can avoid this issue simply by importing a data file. It doesn't even have to be a relevant data file if all you want to do is look at the sum of paths. I acknowledge that one can reasonably want to do a sum of paths without importing data. It is my intent that such a thing should be possible and I will work to make it so in the next release.
- Data file can not be read in: When I read in a datafile (Data | Change data file) Athena will correcly show up a dialog and display the data in k-space in the graph window. Any subsequent click on k, R or q-buttons will give the error message: "You have not yet loaded data ...". I am not be able to save the datafile, instead an error message will occur "You cannot write the artemis description file". I tried it with my own data (exp005_absW.chi) and with an example file (cu010k.chi).
Again, I cannot reproduce this problem. This simply does not happen for me. Are there any interesting messages in the command window?
If I first set up a FEFF calculation and afterwards import a data file I am able to plot the data file in k-space but in R-space it will only show a horizontal line. When fitting always a warning message will appear: "There are errors in your math expressions ...". "Co Cubic 3.apj" is an example of such a file. As you can see, the folder chi_data in the zip-file contains no data.
I can reproduce this starting with your project file, but I cannot do so starting from scratch, saving the project, reopening the project, then reading some data in. I did notice that, when staring with your project file, the kmax for the Fourier transform to 0, then the data will plot in k but will be a horizontal line at 0 in R. That seems like correct behavior to me. Did you check your k-range values? Setting kmax to something sensible makes for a sensible FT. As for the fitting message -- I should check to see that kmax > kmin and Rmax > Rmin. I currently do not make that check. B The basic flowchart for an Artemis 0.7 project is this: (1) import data, (2) import or create atoms data, (3) run atoms, (4) check the feff.inp data and run feff, (5) set up your fitting model, (6) hit the big green button. Certainly you should be able to deviate from that script, but if you run into some problem with the code, it may be prudent to follow it. B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/