The Path page

In this chapter, the method for associating paths with data sets is explained. We will also see how to begin constructing a fitting model.

Shown below is the Data window, which we have already seen, with some data from a gold foil already imported. I have passed the cursor over the active text which says “Import crystal data or a Feff calculation”. Clicking will open the standard file selection dialog, prompting you for an atoms.inp, feff.inp or CIF file. The same thing can be done by clicking the “Add” button above the Feff list in the Main window, by selecting “Open project of data” from the File menu in the Main window, or by using the Control-o keyboard shortcut.

The Data window with no paths associated.

From the file dialog, I select an atoms.inp file containing these crystal data:

title  gold
space  f m 3 m
a = 4.08   rmax = 6.00    core = Au1
  Au     0.00000   0.00000   0.00000  Au1
This crystal data is entered in a FEFF window and posted to the screen.

The ATOMS and FEFF window containing gold metal crystal data.

Running ATOMS then FEFF results in this path list:

The path list for the gold metal calculation.

By clicking on path 0000 in the list then shift-clicking on path 0012, the first 13 paths are selected

The first 13 paths have been selected.

Now click on any of the selected paths. While holding down the left mouse button, drag those paths over to the right side of the Data window and drop them by releasing the mouse button. This will place all 13 of those paths in the path list on the Data window containing the data on the gold foil.

The Data window has been populated with the 13 paths from the Feff calculation.

At this point we can begin examining the paths by plotting them along with the data. The path plotting tools are explained in the chapter on the Plot window.

Also at this point, we can begin creating a fitting model to fit the gold foil data using these paths from the FEFF calculation.