Dialog Box: Text File with Spectral Data [File Menu]
This will write a text file with data for the observed and calculated IR, Raman, NRVS or IXS spectra in a form that can be read by Kaleidagraph and other X-Y plotting programs.
Each line will have the frequency, the calculated intensity and the observed intensity (if present).
If Bars are selected in the Mode radio box, the calculated part will consist of a vertical (intensity) value of zero at the low-limit frequency; another zero value at the first mode; a point at the maximum for this mode; another zero value, still at the same frequency, and so on. That is, each mode will be represented by three values at the mode frequency; zero, maximum, zero. If Curve is selected, there will be a data point (line in the file) for each frequency Interval.
The units on the Y-axis units (horizontal scale) can be either meV or cm-1 - the Interval will be in the same units. The calculated intensity data will be redone for each of the points on the Interval, and the observed data will be interpolated.
The Normalization mode for NRVS will be as selected in the NRVS Parameters dialog (or in the least-squares section of the Control Window). The choice of Normalization in this dialog will then determine whether the output matches the calculated (absolute NRVS fraction or mode composition factor) or the observed.
File with IXS sequence in zone. When the IXS Spectra box in the Control Window is checked, there is a special group which will write a file containing calculated intensities for a sequence of Q-points along a central zone in reciprocal space. The calculations will be done at integral points, the indices of which are given by multiplying the Zone Indices successively by integers from the Start order through the End order. In the file itself, there will be a header row with the 2-theta values and another with the indices. The observed intensity, if present, is in the first column (after frequencies). Other parameters are as for the main part of the dialog. This only draws the curves, not bars. The file is written when you click the Write File button in the group, not the main OK button, and when the file is complete you are returned to this dialog.