calc_dads

calc dads: Calculate decay associated difference spectrum from experimental energy scan data and the convolution of sum of exponential decay and instrumental response function

• usage: calc_dads [-h] [–irf {g,c,pv}] [–fwhm_G FWHM_G] [–fwhm_L FWHM_L] [-t0 TIME_ZERO] [–escan_time ESCAN_TIME [ESCAN_TIME …]] [–tau TAU [TAU …]] [–no_base] [-o OUT] escan_file escan_err_file

Note

1. if you set shape of irf to pseudo voigt (pv), then you should provide two full width at half maximum value for gaussian and cauchy parts, respectively.

• positional arguments:

  • escan_file filename for scale corrected energy scan file

  • escan_err_file filename for the scaled estimated experimental error of energy scan file

• optional arguments:

  • -h, –help show this help message and exit

  • –irf {g,c,pv} shape of instrument response functon

    • g: gaussian distribution

    • c: cauchy distribution

    • pv: pseudo voigt profile \({PV}(f_G, f_L) = \eta(f_G, f_L) C(f(f_G, f_L)) + (1-\eta(f_G, f_L)) G(f(f_G, f_L))\) The uniform fwhm parameter \(f(f_G, f_L)\) and mixing parameter \(\eta(f_G, f_L)\) are determined according to Journal of Applied Crystallography. 33 (6): 1311–1316.

  • –fwhm_G FWHM_G
    full width at half maximum for gaussian shape It would not be used when you set cauchy irf function

  • –fwhm_L FWHM_L
    full width at half maximum for cauchy shape It would not be used when you did not set irf or use gaussian irf function

  • -t0 TIME_ZERO, –time_zero TIME_ZERO time zero of energy scan

  • –escan_time ESCAN_TIME [ESCAN_TIME …] time delay for each energy scan

  • –tau TAU [TAU …] lifetime of each decay component

  • –no_base Exclude baseline (i.e. very long lifetime component)

  • -o OUT, –out OUT prefix for output files