2.2 Output Files

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2.2 Output Files

After the background is found, autobk will write autobk.log, containing a synopsis of the program inputs and outputs. An output data file for the $\ensuremath{\chi(k)}$ found from the background removal will also be written. There are several additional data files that can be written, each of which contains different ways of representing data in the background removal process. Many of these are of only diagnostic interest, but some (especially those representing $\ensuremath{\mu_{0}(E)}$ and pre-edge subtracted $\ensuremath{\mu(E)}$ ) are quite convenient. Each optional output file has its own keyword to select whether or not it is written. The naming conventions for the output files will be discussed in the next section.

The most useful of the optional outputs is $\ensuremath{\mu_{0}(E)}$ , which will be written by default (i.e. , unless you put bkgout = false in autobk.inp). This will give the $\ensuremath{\mu_{0}(E)}$ at the same energy points as the input $\ensuremath{\mu(E)}$ data. Outside the energy region used in the background removal (e.g. , in the pre-edge region), this function will take the same values of the input absorption data. The background can also be written to k -space using bkgksp = true. The data itself can be written in R -space (that is, after the Fourier transform with the same window and k -weighting on $\ensuremath{\chi(k)}$ used for the background removal) using datrsp = true. If a standard $\ensuremath{\chi(k)}$ is used in the background removal, it can be written to k -space using theksp = true and to R -space using thersp = true. This will contain the standard after its amplitude has been altered in the fit.

All outputs in k -space will be written between $\ensuremath{k_{\rm min}}$ and $\ensuremath{k_{\rm max}}$ . Outputs in R -space will be written between 0 and 10.0Å. Since the Fourier Transform Window (which smoothes the data and reduces ``ringing'' in $\ensuremath{\tilde\chi(R)}$ ) used in background removal is typically much sharper than for analysis, the R -space outputs from autobk are not intended for general use, but only for diagnostic checks of the background removal.

Next: 2.3 Data File Formats Up: 2 Input and Output Files Previous: 2.1 Input Files

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