diff --git a/pure code not instalable as environment/PDF_generator.py b/pure code not instalable as environment/PDF_generator.py index 91ff64401ffdcdc1eb543474503e91c0a76c2313..709fb4afcabd368de21c7a4bf79f2af2403b0336 100644 --- a/pure code not instalable as environment/PDF_generator.py +++ b/pure code not instalable as environment/PDF_generator.py @@ -122,15 +122,14 @@ endScan = bg.platoend_index # Save the files for the BG subtration as .dat bg.outputDatFile(rootdir + '/processed/' + meas_sampleName + '/Dat_files/bg_Dat/') -# Here we extract some of the data from the class to use it later, -# when we work with the sample and not the BG +# Here we extract some of the data from the background subtraction in the sample section. bg.getRampPlatoLists(bg_heat_ranges) -bg_plato_list = bg.plato_list -bg_ramp_list = bg.ramp_list # Save everthing done to a log file. bg.PrintLogFile(rootdir + '/processed/' + meas_sampleName + '/Log_files/bg_Log/') + + # Finish for the BG part: Now to the real sample #-----------------------------------------------------------------------------------------# @@ -152,7 +151,6 @@ endScan = meas.platoend_index # Also here we process and save to .dat meas.outputDatFile(rootdir + '/processed/' + meas_sampleName + '/Dat_files/meas_type1_uncorrected_Dat/') -original = meas.I # Finish loading the sample: Now to the BG subtraction and PDF generation #-----------------------------------------------------------------------------------------# @@ -168,10 +166,11 @@ original = meas.I #Background subtraction, filtering and baseline correction meas.getRampPlatoLists(meas_heat_ranges) -meas.bgSubtraction(bg_plato_list,bg_ramp_list,meas_heat_ranges,bg_sampleName,FactorMax=FactorMax, Qmaxinst=Qmaxinst, +meas.bgSubtraction(bg.plato_list,bg.ramp_list,meas_heat_ranges,bg_sampleName,FactorMax=FactorMax, Qmaxinst=Qmaxinst, empty_glas_int=empty_glas_int, empty_glas=empty_glas, Qmin=Qmin, use_PDF_maximization=use_PDF_maximization, outputPath=rootdir + '/processed/' + meas_sampleName + '/PDF_files/meas_type1_uncorrected_PDF/', single_BG_file=r'C:/Users/admin/Nextcloud/MyData/bt_1222/in_situ_reactions/varex/data/Normed_and_Averaged/lk_zns_background_insitu_oaws_1_00001_002-n=None/lk_zns_background_insitu_oaws_1_00001-17040.chi') + meas.outputMatFile(rootdir + '/processed/' + meas_sampleName + '/Mat_files/meas_type1_uncorrected_Mat/') meas.PrintLogFile(rootdir + '/processed/' + meas_sampleName + '/Log_files/meas_type1_uncorrected_Log/') @@ -190,30 +189,5 @@ meas.checkPhases(check_phases_at_scan,references=references,savefig='png',output # In addition 2D and 1D plots of the data over time can be plottet meas.plot2dTemp(savefig='svg',outputPath=rootdir + '/processed/' + meas_sampleName + '/XRD_Plots/meas_2D_plot/') meas.plot1dvsTime(step_width=2,maxQ=15, max_index=30, plot_temp=True,savefig='svg',outputPath=rootdir + '/processed/' + meas_sampleName + '/XRD_Plots/meas_1D_plot/') -#~~~~~~~~~~~~~~~~~ XRD Phase Check end ~~~~~~~~~~~~~~~~~~~~~# - -# Now we come to the PDf generation itself (appart from the one performed for BG subtraction) -#-----------------------------------------------------------------------------------------# -# In the beginning I tried with 3 types of aproches -# 1. Giving PDFgetX3 the sample and BG file + the subtraction factor (no corrections done) -# --> This is now implemented directly in the BG subtraction, when using PDF maximization for it. -# 2. Subtracting the BG and the give PDFgetX3 just the subtracted sample file -# (This approche works not that well as PDFgetX3 accounts for the BG subtraction scale and alters the PDF in a profidable manner, -# however here one can do baseline corrections quite easily) -# 3. Doing the corrections first, then accounting for the scale of the BG and subracting the corrections from both BG and sample, -# then giving PDFgetX3 both corrected files and the scale -# (This approche can be helpfull, but in the end corrections are after the FT not that important as a good BG subtraction) - -# The difference between Qmaxinst and Qmaxinst_integrate is just that one is used as a mask for the BG subtraction -# and the other as the limit for PDFgetX3. Often they can be set just to be the same, -# so I didn“t incllude 2 varibles in the class and I now set the here: -Qmaxinst = Qmaxinst_integrate - -#This line is used already in the phase check but is missing if one comments it out, -# because you already now the data set and just want to reprocess the PDF. -meas.I = meas.subtracted_I - -# Here we create the .dat for PDFgetX3 to take: -meas.outputDatFile(rootdir + '/processed/' + meas_sampleName + '/Dat_files/meas_type2_corrected_prior_Dat/')