Hi! Artemis now allows you to easily reuse entire feff calculations within a project. This is something you might want to do in a variety of situations. Here is one example: You have data at several temperatures. After spending some time working on your fitting model for a single data set and at one temperature, you decide to convert your project to a multiple data set, multiple temperature model. You would like to use the same feff calculation and all the same paths to fit each data set, changing only those parameters related to the changing temperature. This is now easy. In the Data menu is an option for "Clone a FEFF calculation". Here is how it works: 1. Select the data set for which you wish to use an already-defined feff calcultion. In my example, you would select the most recetly imported data set. 2. Choose the Clone option from the Data menu. This will pop up a dialog box listing all feff calculations used throughout the project. (If there is only one, it will be a short list!) 3. Choose a feff calculation and click OK. That calculation, all its paths, and all path parameters associated with the paths will be copied to the new data set. You may need to play around with it to see how it works. Once you see, it's quite simple: you select a data set and apply an existing feff calculation to the selected data set. There are two options for cloning a feff calculation. They are called "linking" and "copying". The difference between them is how the files from the feff calculation are handled. A linked clone points at the same set of files, a copied clone makes its own copies of all the files from the feff calculation. You should link when you want to be 100% sure that the exact same feffNNNN.dat files will be used each time the calculation is used. Also, the project file will be significantly smaller when you link compared to when you copy. You should copy if you think you might need to alter the feff calculation in one case separately from the other. Since this is a brand new feature, I suspect that people will find ways to break it. Let me know when that happens. Bruce -- 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/
participants (1)
-
Bruce Ravel