Commit 1f490d22 authored by Zhang, Yuanpeng's avatar Zhang, Yuanpeng ⭐
Browse files

fix little issue with the final multi peaks fitting step

parent af9e3ed0

2023_1_1A_Group_CAL/NOMAD_196177_2023-08-07_shifter.h5

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+1.78 MiB

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2023_1_1A_Group_CAL/input_configs/NOMAD_196177_2023-08-07_shifter.json

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{

    "Diamond": "/SNS/NOM/IPTS-31346/nexus/NOM_196177.nxs.h5",

    "Instrument": "NOM",

    "Date": "2023-08-07",

    "SampleEnv": "Shifter",

    "OutputDir": "/SNS/NOM/shared/CALIBRATION/2023_1_1A_Group_CAL",

    "DiaLattParam": 3.5671299351,

    "GenShadowMask": "shadow_mask.in",

    "GroupMethod": "KMEANS_ED",

    "SaveInitCalTable": true,

    "Quiet": true,

    "ArbCalFile": "arb_starting_cal.h5",

    "MaskFile": "outputmask.xml"

}

autoreduce/NOMAD_196177_2023-08-07_shifter.h5

+932 KiB (1.78 MiB)

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cal_config.json

+2 −2
Original line number Diff line number Diff line 
{

    "Diamond": "/SNS/NOM/IPTS-31346/nexus/NOM_192520.nxs.h5",

    "Diamond": "/SNS/NOM/IPTS-31346/nexus/NOM_196177.nxs.h5",

    "Instrument": "NOM",

    "Date": "2023-06-14",

    "Date": "2023-08-07",

    "SampleEnv": "Shifter",

    "OutputDir": "/SNS/NOM/shared/CALIBRATION/2023_1_1A_Group_CAL",

    "DiaLattParam": 3.5671299351,

utils/nom_cal.py

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Original line number Diff line number Diff line
@@ -624,6 +624,9 @@ for bank in range(mtd["dia_calibrant_d_cc_f_tof"].getNumberHistograms()): 
                h_current = mtd[f"pdcal_diag_{bank + 1}_fitparam"].row(row_i)["height"]

                h_last = mtd[f"pdcal_diag_{bank + 1}_fitparam"].row(row_i - 1)["height"]

                extra_cond = abs(w_last - w_current) < 1E-10 and abs(h_current - h_last) < 1E-10

            else:

                extra_cond = int_tmp < 0 or chi2_tmp / int_tmp > chi_s_min_pd



            if int_tmp < 0 or chi2_tmp / int_tmp > chi_s_min_pd or extra_cond:

                int_tmp = list()

                tof_cent = float(peak_list[row_i][0]) * difc_arb
@@ -734,10 +737,13 @@ for bank in range(mtd["dia_calibrant_d_cc_f_tof"].getNumberHistograms()): 


        if bank == 5:

            range_str = "0.3"

            pf_use = "Gaussian"

        else:

            pf_use = "BackToBackExponential"



        PDCalibration(InputWorkspace=f"dia_calibrant_d_cc_f_tof_{bank + 1}",

                      TofBinning="300, -0.0001, 16667",

                      PeakFunction="BackToBackExponential",

                      PeakFunction=pf_use,

                      BackgroundType="Linear",

                      PeakPositions=center_str,

                      PeakWindow=range_str,
@@ -757,10 +763,13 @@ for bank in range(mtd["dia_calibrant_d_cc_f_tof"].getNumberHistograms()): 
                h_current = mtd[f"pdcal_diag_{bank + 1}_fitparam"].row(row_i)["height"]

                h_last = mtd[f"pdcal_diag_{bank + 1}_fitparam"].row(row_i - 1)["height"]

                extra_cond = abs(w_last - w_current) < 1E-10 and abs(h_current - h_last) < 1E-10

            else:

                extra_cond = int_tmp < 0 or chi2_tmp / int_tmp > chi_s_min_pd



            if int_tmp < 0 or chi2_tmp / int_tmp > chi_s_min_pd or extra_cond:

                PDCalibration(InputWorkspace=f"dia_calibrant_d_cc_f_tof_{bank + 1}",

                      TofBinning="300, -0.0001, 16667",

                      PeakFunction="BackToBackExponential",

                      PeakFunction=pf_use,

                      BackgroundType="Linear",

                      PeakPositions=peak_list[row_i][0],

                      PeakWindow=f"{peak_list[row_i][1]}, {peak_list[row_i][2]}",