Broadening Basic Example

Basic usage example for broadening utility. Yon can find example file from TRXASprefitpack-example broadening subdirectory.

Peak position shifting

  1. Go to shift subdirectory. In shift subdirectory, you can find example_calc_peak.txt file. It is simplified version of thoretically calculated x-ray absorption spectrum peak and its intensity.

  2. Type broadening -h. Then it prints help message. You can find detailed description of arguments in the utility section of this document.

  3. Type broadening example_calc_peak.txt 2825 2845 0.25 0.003 0.5 2.0 -1.25 -o example It calculates voigt broadened spectrum with 0.5 eV gaussian and 2.0 eV lorenzian fwhm from 2825 eV to 2845 eV with 0.25 eV energy step. Then it scales peak intensity by 0.003. Finally it right shifts peak position by 1.25 eV. The last argument is peak_factor when --scale_energy is not set, it left shifts peak position by peak_factor.

  4. Then you can find example_thy_stk.txt and example_thy.txt files. example_thy_stk.txt contains peak infromation and example_thy.txt contains voigt broadened spectrum from 2825 eV to 2845 eV with 0.25 eV step. You can plot example_thy.txt file using common visualization software like gnuplot.

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Peak position scaling

  1. Go to scale subdirectory. In scale subdirectory, you can find example_calc_peak.txt file. It contains thoretically calculated IR peak information.

  2. Type broadening example_calc_peak.txt 500 3500 1 0.001 15 0 0.96 --scale_energy -o example. It calculates voigt broadened spectrum with 15 cm-1 gausian and 0 eV lorenzian fwhm (i.e. gaussian function with 15 cm-1 fwhm) from 500 cm-1 to 3500 cm-1 with 1 cm-1 step. Then it scales peak intensity by 0.001. Since --scale_energy is set, it uniformly scales peak position by 0.96.

  3. Then you can find example_thy_stk.txt and example_thy.txt files. example_thy_stk.txt contains peak infromation and example_thy.txt contains gaussian broadened spectrum from 500 cm-1 to 3500 cm-1 with 1 cm-1 step. You can plot example_thy.txt file using common visualization software like gnuplot.

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