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Commenting workflow and fixes to dr calculations and resolution calculation (#77)
* adding comments to reflectivity processing workflow and correcting q bin steps * fix to compute resolution function and adding new resolution function for gaussian equivalent ready for future testing * correct errors on previous changes after testing * correct errors on previous changes after testing * corrected propagation of weighted workflow errors * fixes after running tests and new test files * clarify the q range Signed-off-by: Jose Borreguero <borreguero@gmail.com> * stub unit test file for event_reduction Signed-off-by: Jose Borreguero <borreguero@gmail.com> * reorder function options for clarity * rename parameters in error calculation for clarity * fix removal of negative qz * remove unnecessary import * add test for trapezoidal to gaussian function * add additional clarification points from PR responses * refactor error calculation for normalized reflectivity to improve robustness --------- Signed-off-by: Jose Borreguero <borreguero@gmail.com> Co-authored-by: Jose Borreguero <borreguero@gmail.com>
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‎reduction/data/reference_fbck.txt‎

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‎reduction/data/reference_r201284_quick.txt‎

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‎reduction/data/reference_rq.txt‎

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‎reduction/data/reference_rq_201282.txt‎

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‎reduction/data/reference_rq_avg.txt‎

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‎reduction/data/reference_short_nobck.txt‎

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1-
# Experiment IPTS-1234 Run 198388
2-
# Reduction 2.0.9
3-
# Run title: test
1+
# Experiment IPTS-28662 Run 198388
2+
# Reduction unknown
3+
# Run title: sample1_pcps_d2obuffer-198382-7.
44
# Run start time: 2022-12-07T05:50:40.745408667
5-
# Reduction time: Wed Apr 12 15:02:13 2023
5+
# Reduction time: Fri Jul 11 13:43:31 2025
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# Q summing: False
77
# TOF weighted: False
88
# Bck in Q: False
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# Theta offset: 0
910
# DataRun NormRun TwoTheta(deg) LambdaMin(A) LambdaMax(A) Qmin(1/A) Qmax(1/A) SF_A SF_B
10-
# 198388 198403 0.0817804 2.5026 5.84094 0.005 0.2052 332.49 0.0087
11-
# 198389 198403 0.161934 2.50312 5.84062 0.005 0.4060 1251.1 0.0344
12-
# dQ0[1/Angstrom] = 0
13-
# dQ/Q = 0.0276199
11+
# 198388 198403 4.68567 2.5026 5.84094 0.0879 0.2052 332.49 0.0087
12+
# 198389 198403 9.27811 2.50312 5.84062 0.1740 0.4060 1251.1 0.0344
1413
# Q [1/Angstrom] R dR dQ [FWHM]
15-
0.0891900245767729 0.0002447540638881 0.0000133962937753 0.0024623432623375
16-
0.0909738250683083 0.0002503773807390 0.0000135922222283 0.0025115901275842
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0.0965421509530894 0.0002140524949046 0.0000113728932556 0.0026653195361134
20-
0.0984729939721511 0.0001971958049540 0.0000104239251455 0.0027186259268357
21-
0.1004424538515942 0.0001968337448828 0.0000103365085768 0.0027729984453724
22-
0.1024513029286260 0.0001774426898238 0.0000092670497769 0.0028284584142798
23-
0.1045003289871986 0.0001701477602883 0.0000088276575632 0.0028850275825654
24-
0.1065903355669425 0.0001627784397077 0.0000083983924154 0.0029427281342168
25-
0.1087221422782814 0.0001422927048471 0.0000073051106190 0.0030015826969011
26-
0.1108965851238470 0.0001389629319530 0.0000071219558108 0.0030616143508391
27-
0.1131145168263240 0.0001288529950236 0.0000065693540871 0.0031228466378559
28-
0.1153768071628505 0.0001188334155090 0.0000060390859586 0.0031853035706130
29-
0.1176843433061075 0.0001102886886269 0.0000055941108129 0.0032490096420253
30-
0.1200380301722296 0.0000993100506575 0.0000050298794422 0.0033139898348658
31-
0.1224387907756742 0.0000905533284159 0.0000045734385648 0.0033802696315631
32-
0.1248875665911877 0.0000857594660423 0.0000043277766882 0.0034478750241944
33-
0.1273853179230114 0.0000748679803550 0.0000038047119676 0.0035168325246782
34-
0.1299330242814717 0.0000683816168925 0.0000034874129115 0.0035871691751718
35-
0.1325316847671011 0.0000596948083988 0.0000030394240548 0.0036589125586752
36-
0.1351823184624432 0.0000542742256813 0.0000027932684314 0.0037320908098487
37-
0.1378859648316920 0.0000486180220242 0.0000024908601909 0.0038067326260457
38-
0.1406436841283258 0.0000411690955544 0.0000021342902086 0.0038828672785666
39-
0.1434565578108924 0.0000362825195748 0.0000019130967819 0.0039605246241380
40-
0.1463256889671102 0.0000313706240099 0.0000016976556626 0.0040397351166207
41-
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42-
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43-
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48-
0.1714438661599344 0.0000050437258954 0.0000006004985373 0.0047331935461530
49-
0.1748727434831331 0.0000034554681031 0.0000005329300560 0.0048278574170760
50-
0.1783701983527958 0.0000020368181208 0.0000005189224870 0.0049244145654175
51-
0.1783701983527958 0.0000046919083675 0.0000002665986814 0.0049265730321469
52-
0.1819376023198517 0.0000024827984228 0.0000005000394350 0.0050229028567259
53-
0.1819376023198517 0.0000037259968412 0.0000002129144259 0.0050251044927899
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0.1855763543662488 0.0000013097203277 0.0000004851390805 0.0051233609138604
55-
0.1855763543662488 0.0000032047948099 0.0000001837849489 0.0051256065826457
56-
0.1892878814535737 0.0000013207837668 0.0000004776806254 0.0052258281321376
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0.1930736390826452 0.0000028051567239 0.0000001592946979 0.0053326810885846
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0.1930736390826452 0.0000000389726437 0.0000004820679539 0.0053303446947804
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0.1969351118642981 0.0000027001125461 0.0000001523201310 0.0054393347103563
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0.2008738141015841 0.0000025760588571 0.0000001447509917 0.0055481214045634
62-
0.2048912903836158 0.0000025965570230 0.0000001444458411 0.0056590838326547
63-
0.2089891161912881 0.0000026607962357 0.0000001459605208 0.0057722655093077
64-
0.2131688985151138 0.0000028172461539 0.0000001522141469 0.0058877108194939
65-
0.2174322764854161 0.0000030234836123 0.0000001619332708 0.0060054650358838
66-
0.2217809220151244 0.0000031511139155 0.0000001676252188 0.0061255743366015
67-
0.2262165404554269 0.0000034312809005 0.0000001801336897 0.0062480858233335
68-
0.2307408712645355 0.0000038950729150 0.0000002015795785 0.0063730475398002
69-
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70-
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71-
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72-
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73-
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74-
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75-
0.2650487317624796 0.0000035509274500 0.0000001788787385 0.0073206283682159
76-
0.2703497063977292 0.0000035377011625 0.0000001770791821 0.0074670409355803
77-
0.2757567005256837 0.0000033985783643 0.0000001694678325 0.0076163817542919
78-
0.2812718345361974 0.0000031531602235 0.0000001572031806 0.0077687093893777
79-
0.2868972712269214 0.0000031675549109 0.0000001572146163 0.0079240835771653
80-
0.2926352166514598 0.0000029998928330 0.0000001490977131 0.0080825652487086
81-
0.2984879209844890 0.0000027351333958 0.0000001363374559 0.0082442165536827
82-
0.3044576794041788 0.0000025694976712 0.0000001276914381 0.0084091008847564
83-
0.3105468329922624 0.0000026567754695 0.0000001316773814 0.0085772829024515
84-
0.3167577696521076 0.0000026246350475 0.0000001295634750 0.0087488285605006
85-
0.3230929250451497 0.0000024072067467 0.0000001191322525 0.0089238051317106
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0.3295547835460527 0.0000024409771290 0.0000001204941403 0.0091022812343448
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0.3567206961920864 0.0000025524353270 0.0000001249769861 0.0098526019374193
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0.3638551101159281 0.0000024689991699 0.0000001209629201 0.0100496539761677
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0.3711322123182467 0.0000024830110242 0.0000001213055540 0.0102506470556910
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94-
0.3861259536959039 0.0000024043279025 0.0000001175568383 0.0106647731967409
14+
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