fit_static

fit static: fitting static spectrum with

  • ‘voigt’: sum of voigt component

  • ‘thy’ : theoretically calculated line spectrum broadened by voigt function

It also include edge and polynomial type baseline feature.

Note

  1. If fwhm_G of voigt component is zero then this voigt component is treated as lorenzian

  2. If fwhm_L of voigt component is zero then this voigt component is treated as gaussian

  • usage: fit_static [-h] [–mode {voigt,thy}] [–e0_voigt [E0_VOIGT …]] [–fwhm_G_voigt [FWHM_G_VOIGT …]] [–fwhm_L_voigt [FWHM_L_VOIGT …]] [–thy_file THY_FILE] [–fwhm_G_thy FWHM_G_THY] [–fwhm_L_thy FWHM_L_THY] [–policy {shift,scale,both}] [–peak_scale PEAK_SCALE] [–peak_shift PEAK_SHIFT] [–edge {g,l}] [–e0_edge E0_EDGE] [–fwhm_edge FWHM_EDGE] [–base_order BASE_ORDER] [–method_glb {basinhopping, ampgo}] [-o OUTDIR] [–save_fig] filename

  • positional arguments:

    • filename filename for experimental spectrum

  • optional arguments:

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

    • –mode {voigt,thy} Mode of static spectrum fitting

      • ‘voigt’: fitting with sum of voigt componenty

      • ‘thy’: fitting with voigt broadend thoretical spectrum

    • –e0_voigt [E0_VOIGT …] peak position of each voigt component

    • –fwhm_G_voigt [FWHM_G_VOIGT …] full width at half maximum for gaussian shape It would be not used when you set lorenzian line shape

    • –fwhm_L_voigt [FWHM_L_VOIGT …] full width at half maximum for lorenzian shape It would be not used when you use gaussian line shape

    • –thy_file THY_FILE filename which stores thoretical peak position and intensity.

    • –fwhm_G_thy FWHM_G_THY gaussian part of uniform broadening parameter for theoretical line shape spectrum

    • –fwhm_L_thy FWHM_L_THY lorenzian part of uniform broadening parameter for theoretical line shape spectrum

    • –policy {shift,scale,both} Policy to match discrepency between experimental data and theoretical spectrum.

      • ‘shift’: constant shift peak position

      • ‘scale’: constant scale peak position

      • ‘both’: shift and scale peak position

    • –peak_scale PEAK_SCALE inital peak position scale parameter

    • –peak_shift PEAK_SHIFT inital peak position shift parameter

    • –edge {g,l} Type of edge function if not set, edge is not included.

      • ‘g’: gaussian type edge function

      • ‘l’: lorenzian type edge function

    • –e0_edge E0_EDGE edge position

    • –fwhm_edge FWHM_EDGE full width at half maximum parameter of edge

    • –base_order BASE_ORDER Order of polynomial to correct baseline feature. If it is not set then baseline is not corrected

    • –method_glb {basinhopping, ampgo} Global Optimization Method * ‘basinhopping’ : basinhopping Method * ‘ampgo’ : Adaptive Memory Programming for Global Optimization

    • -o OUTDIR, –outdir OUTDIR directory to store output file

    • –save_fig save plot instead of display