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Resolution calculation for NiO from HB1
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Bing Li committed Jan 6, 2025
1 parent b4afdbe commit 8626164
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192 changes: 127 additions & 65 deletions notebooks/La2Ni7_HB1A_resolution.ipynb
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Empty file added scripts/HB1_resolution/NiO.py
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33 changes: 33 additions & 0 deletions test_data/IPTS31591_HB1_exp0917/NiO.json
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{
"type": "xtal",
"a": 4.169962,
"b": 4.169962,
"c": 4.169962,
"alpha": 90,
"beta": 90,
"gamma": 90,
"shape": "cylindrical",
"mosaic_h": 0,
"mosaic_v": 0,
"ub_matrix": [
-0.169779,
-0.168771,
0.014158,
-0.010176,
-0.009845,
-0.239392,
0.169058,
-0.170083,
-0.000192
],
"plane_normal": [
-0.002426,
-0.000797,
0.816481
],
"in_plane_ref": [
0.059037,
-0.998255,
-0.000799
]
}
54 changes: 54 additions & 0 deletions test_data/IPTS31591_HB1_exp0917/exp917/Datafiles/HB1_exp0917_scan0045.dat
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# scan = 45
# date = 9/1/2023
# time = 3:33:34 PM
# proposal = 31591
# experiment = Spin-phonon interaction in Nickel (II) Oxide
# experiment_number = 917
# command = scan h 0 k 0 l 1.3 e 12 27 1 preset countfile Px_600mcu
# builtin_command = scan h 0 k 0 l 1.3 e 12 27 1 preset countfile px_600mcu
# users = Chen Li, Qiyang Sun
# local_contact = Masa Matsuda
# scan_title = 0 0 1.3 E-scan Px NSF/SF
# monochromator = Heusler
# analyzer = Heusler
# sense = +-+
# collimation = 48-80-60-240
# samplename = NiO
# sampletype = crystal
# samplemosaic = 30.000000
# latticeconstants = 4.169962,4.169962,4.169962,90.000000,90.000000,90.000000
# ubmatrix = -0.169779,-0.168771,0.014158,-0.010176,-0.009845,-0.239392,0.169058,-0.170083,-0.000192
# mode = 0
# plane_normal = -0.002426,-0.000797,0.816481
# ubconf = UB30Aug2023_32517PM.ini
# preset_type = countfile
# countfile = guide 16 parq
# countfile = drive hguide on vguide on
# countfile = drive hguide 0.476*sqrt(@(ei))
# countfile = count preset mcu 600
# countfile = drive hguide off vguide off
# countfile = count preset mcu 600
# def_x = e
# def_y = detector_1
# col_headers =
# Pt. h k l e time_1 detector_1 monitor_1 mcu_1 time_2 detector_2 monitor_2 mcu_2 m1 m2 marc mtrans mfocus fguide hguide vguide tbguide aguide bguide cguide s1 s2 sgl sgu slit_pre_bt slit_pre_lf slit_pre_rt slit_pre_tp stl stu a1 a2 q ei ef coldtip sample temp
1 -0.0000 -0.0000 1.2999 11.9992 686.232 41.000 588461.000 600.001 683.584 48.000 588461.000 600.001 -49.1951 30.2065 0.5070 9.0000 279.9974 4.5102 -0.0013 0.0053 0.0074 -0.1308 4.3354 -17.8103 42.1423 -33.2014 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9587 25.5001 13.5010 300.0030 299.6190 300.000
2 -0.0000 -0.0000 1.3001 12.9998 739.702 47.000 588461.000 600.001 738.774 46.000 588461.000 600.001 -49.1951 29.6175 0.5070 9.0000 279.9974 4.5099 0.0007 0.0049 0.0074 0.9216 3.5458 -19.1308 40.4225 -32.0902 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9589 26.5008 13.5010 300.0000 299.6730 300.000
3 -0.0000 -0.0000 1.3000 13.9996 760.362 49.000 588461.000 600.001 760.673 56.000 588461.000 600.001 -49.1951 29.0620 0.5070 9.0000 279.9974 4.5102 0.0007 0.0049 0.0074 0.7609 3.6763 -18.9735 38.6916 -30.9479 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 27.5006 13.5010 300.0000 299.6770 300.000
4 -0.0000 -0.0000 1.2999 14.9995 745.419 30.000 588461.000 600.001 744.051 40.000 588461.000 600.001 -49.1951 28.5366 0.5070 9.0000 279.9974 4.5099 0.0010 0.0049 0.0077 0.5732 3.8050 -18.7988 36.9456 -29.7776 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9587 28.5006 13.5011 299.9990 299.6770 300.000
5 0.0000 -0.0000 1.3000 15.9997 742.517 34.000 588461.000 600.001 742.486 45.000 588461.000 600.001 -49.1951 28.0386 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 0.4344 3.9317 -18.6047 35.1765 -28.5774 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9587 29.5007 13.5010 299.9990 299.6770 300.000
6 -0.0000 -0.0000 1.3000 16.9999 728.858 39.000 588461.000 600.001 729.742 46.000 588461.000 600.001 -49.1951 27.5659 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 0.2676 4.0546 -18.3900 33.3779 -27.3424 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 30.5008 13.5010 300.0000 299.6760 300.000
7 -0.0000 -0.0000 1.3000 17.9999 729.366 45.000 588461.000 600.001 728.810 43.000 588461.000 600.001 -49.1951 27.1163 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 0.0976 4.1762 -18.1553 31.5404 -26.0626 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9588 31.5010 13.5011 299.9990 299.6760 300.000
8 -0.0000 -0.0001 1.3001 19.0004 756.199 43.000 588461.000 600.001 755.140 73.000 588461.000 600.001 -49.1951 26.6878 0.5070 9.0000 279.9974 4.5099 -0.0010 0.0046 0.0077 -0.0764 4.2981 -17.8954 29.6547 -24.7376 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9590 32.5013 13.5010 300.0000 299.6760 300.000
9 0.0000 -0.0000 1.3000 20.0004 790.914 67.000 588461.000 600.001 791.065 102.000 588461.000 600.001 -49.1951 26.2793 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0046 0.0074 -0.2439 4.4165 -17.6104 27.7090 -23.3485 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 33.5013 13.5010 300.0000 299.6760 300.000
10 -0.0000 -0.0001 1.3000 20.9999 804.408 50.000 588461.000 600.001 806.492 91.000 588461.000 600.001 -49.1951 25.8891 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -0.4196 4.5343 -17.2958 25.6869 -21.8959 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9589 34.5009 13.5010 299.9990 299.6750 300.000
11 -0.0000 -0.0000 1.3000 21.9995 799.621 67.000 588461.000 600.001 798.304 78.000 588461.000 600.001 -49.1951 25.5158 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -0.6282 4.4463 -16.9489 23.5685 -20.3554 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 35.5005 13.5010 300.0000 299.6740 300.000
12 -0.0000 -0.0001 1.3000 23.0001 786.778 86.000 588461.000 600.001 786.013 119.000 588461.000 600.001 -49.1951 25.1578 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -0.8269 4.7682 -16.5614 21.3264 -18.7140 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9589 36.5011 13.5010 299.9980 299.6730 300.000
13 -0.0000 -0.0001 1.3000 24.0005 786.836 66.000 588461.000 600.001 789.121 97.000 588461.000 600.001 -49.1951 24.8145 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -1.0355 4.8849 -16.1281 18.9166 -16.9321 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 37.5015 13.5010 299.9990 299.6720 300.000
14 0.0000 -0.0000 1.3000 25.0000 798.669 60.000 588461.000 600.001 794.419 82.000 588461.000 600.001 -49.1951 24.4853 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -1.2581 5.0000 -15.6335 16.2804 -14.9652 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 38.5010 13.5010 299.9990 299.6720 300.000
15 0.0000 -0.0000 1.3000 26.0002 810.723 44.000 588461.000 600.001 809.671 67.000 588461.000 600.001 -49.1951 24.1685 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -1.4993 5.1181 -15.0603 13.3003 -12.7280 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 39.5012 13.5010 300.0000 299.6700 300.000
16 -0.0000 -0.0001 1.3000 27.0003 829.407 68.000 588461.000 600.001 829.560 77.000 588461.000 600.001 -49.1951 23.8638 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -1.7682 5.2369 -14.3755 9.7436 -10.0400 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9588 40.5013 13.5011 300.0000 299.6670 300.000
# Sum of Counts = 836
# Center of Mass = 20.309786+/-1.005584
# Full Width Half-Maximum = 9.030640+/-0.568089
# 10:38:02 PM 9/1/2023 scan completed.
49 changes: 49 additions & 0 deletions test_data/IPTS31591_HB1_exp0917/exp917/Datafiles/HB1_exp0917_scan0059.dat
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# scan = 59
# date = 9/3/2023
# time = 6:54:32 PM
# proposal = 31591
# experiment = Spin-phonon interaction in Nickel (II) Oxide
# experiment_number = 917
# command = scan h 0 k 0 l 1.3 e 16.5 26.5 1 preset countfile Px_600mcu
# builtin_command = scan h 0 k 0 l 1.3 e 16.5 26.5 1 preset countfile px_600mcu
# users = Chen Li, Qiyang Sun
# local_contact = Masa Matsuda
# scan_title = 0 0 1.3 E-scan Px NSF/SF
# monochromator = Heusler
# analyzer = Heusler
# sense = +-+
# collimation = 48-80-60-240
# samplename = NiO
# sampletype = crystal
# samplemosaic = 30.000000
# latticeconstants = 4.169962,4.169962,4.169962,90.000000,90.000000,90.000000
# ubmatrix = -0.169779,-0.168771,0.014158,-0.010176,-0.009845,-0.239392,0.169058,-0.170083,-0.000192
# mode = 0
# plane_normal = -0.002426,-0.000797,0.816481
# ubconf = UB30Aug2023_32517PM.ini
# preset_type = countfile
# countfile = guide 16 parq
# countfile = drive hguide on vguide on
# countfile = drive hguide 0.476*sqrt(@(ei))
# countfile = count preset mcu 600
# countfile = drive hguide off vguide off
# countfile = count preset mcu 600
# def_x = e
# def_y = detector_1
# col_headers =
# Pt. h k l e time_1 detector_1 monitor_1 mcu_1 time_2 detector_2 monitor_2 mcu_2 m1 m2 marc mtrans mfocus fguide hguide vguide tbguide aguide bguide cguide s1 s2 sgl sgu slit_pre_bt slit_pre_lf slit_pre_rt slit_pre_tp stl stu a1 a2 q ei ef coldtip sample temp
1 -0.0000 -0.0001 1.3000 16.4995 728.653 29.000 588461.000 600.001 726.871 46.000 588461.000 600.001 -49.1951 27.7993 0.5070 9.0000 279.9974 4.5102 -0.0007 0.0049 0.0074 -0.2764 4.4303 -17.5743 34.2818 -27.9670 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9589 30.0006 13.5011 299.9990 299.6950 300.000
2 -0.0000 -0.0001 1.3000 17.4997 717.365 44.000 588461.000 600.001 717.426 52.000 588461.000 600.001 -49.1951 27.3383 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0077 0.1829 4.1166 -18.2758 32.4639 -26.7075 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9588 31.0008 13.5011 299.9990 299.6930 300.000
3 -0.0000 -0.0000 1.3000 18.4997 730.636 41.000 588461.000 600.001 731.455 57.000 588461.000 600.001 -49.1951 26.8996 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 0.0110 4.2385 -18.0289 30.6043 -25.4038 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9588 32.0008 13.5011 299.9990 299.6900 300.000
4 0.0000 -0.0000 1.3000 19.4999 763.861 49.000 588461.000 600.001 765.546 78.000 588461.000 600.001 -49.1951 26.4814 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -0.1651 4.3580 -17.7574 28.6903 -24.0477 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9587 33.0009 13.5010 300.0010 299.6830 300.000
5 0.0000 -0.0000 1.3000 20.5001 788.537 48.000 588461.000 600.001 791.681 76.000 588461.000 600.001 -49.1951 26.0820 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -0.3460 4.4761 -17.4570 26.7088 -22.6286 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9587 34.0010 13.5010 300.0000 299.6770 300.000
6 -0.0001 -0.0001 1.3001 21.4999 794.692 66.000 588461.000 600.001 794.086 91.000 588461.000 600.001 -49.1951 25.7003 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -0.5323 4.5925 -17.1275 24.6410 -21.1390 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9589 35.0010 13.5011 300.0010 299.6680 300.000
7 -0.0000 -0.0000 1.3000 22.5003 782.810 82.000 588461.000 600.001 781.901 88.000 588461.000 600.001 -49.1951 25.3347 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0077 -0.7265 4.7103 -16.7606 22.4656 -19.5501 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9589 36.0012 13.5010 300.0000 299.6500 300.000
8 0.0000 -0.0000 1.3000 23.5000 775.806 116.000 588461.000 600.001 776.282 151.000 588461.000 600.001 -49.1951 24.9845 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0046 0.0074 -0.9296 4.8291 -16.3518 20.1451 -17.8394 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9587 37.0009 13.5010 300.0000 299.6250 300.000
9 -0.0000 -0.0001 1.3000 24.4997 782.192 58.000 588461.000 600.001 783.109 86.000 588461.000 600.001 -49.1951 24.6484 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -1.1451 4.9428 -15.8875 17.6325 -15.9770 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9588 38.0008 13.5011 299.9980 299.5540 300.000
10 -0.0000 -0.0000 1.3000 25.5002 794.108 61.000 588461.000 600.001 794.627 75.000 588461.000 600.001 -49.1951 24.3253 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0046 0.0074 -1.3760 5.0585 -15.3588 14.8433 -13.8904 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9663 1.9588 39.0012 13.5010 300.0330 297.7410 300.000
11 -0.0000 -0.0000 1.3000 26.5004 809.462 52.000 588461.000 600.001 807.013 75.000 588461.000 600.001 -49.1951 24.0147 0.5070 9.0000 279.9974 4.5102 -0.0010 0.0049 0.0074 -1.6291 5.1787 -14.7353 11.6185 -11.4595 0.1710 -0.0550 24.0000 11.0000 11.0000 22.0000 0.0000 0.0000 20.9835 41.9661 1.9588 40.0014 13.5011 300.0050 299.5810 300.000
# Sum of Counts = 646
# Center of Mass = 22.122281+/-1.235906
# Full Width Half-Maximum = 5.639551+/-0.711843
# 11:46:55 PM 9/3/2023 scan completed.
20 changes: 20 additions & 0 deletions test_data/IPTS31591_HB1_exp0917/exp917/Datafiles/UBConf/UB30Aug2023_32517PM.ini
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Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
[UBMode]
Mode=2

[Data]
Peak1="0.000000,0.000000,2.000000,-72.362452,50.435700,0.171000,-0.056000,13.500177,13.501206"
Peak2="1.000000,1.000000,1.000000,-61.493160,110.605125,0.171000,-0.055000,13.500177,13.501206"
LatticeParams="4.169962,4.169962,4.169962,90.000000,90.000000,90.000000"
Energy=13.500000

[Matrices]
UBMatrix="-0.169779,-0.168771,0.014158,-0.010176,-0.009845,-0.239392,0.169058,-0.170083,-0.000192"
UBInverse="-2.952213,-0.176949,2.939678,-2.934692,-0.171190,-2.957510,0.246183,-4.162687,-0.003334"
BMatrix="0.239810,-0.000000,-0.000000,0.000000,0.239810,-0.000000,0.000000,0.000000,0.239810"

[AngleMode]
Mode=0
PlaneNormal="-0.002426,-0.000797,0.816481"
InPlaneRef="0.059037,-0.998255,-0.000799"
UpperArc=-0.055955
LowerArc=0.170236
76 changes: 76 additions & 0 deletions test_data/IPTS31591_HB1_exp0917/hb1.json
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@@ -0,0 +1,76 @@
{
"source": {
"shape": "rectangular",
"width": 15.0,
"height": 15.0
},
"guide": {
"in_use": false,
"div_h": 0.0,
"div_v": 0.0
},
"monochromator": {
"type": "Heusler",
"mosaic_h": 30,
"mosaic_v": 30,
"sense": "+",
"shape": "rectangular",
"width": 7.62,
"height": 10.16,
"depth": 0.25,
"curved_h": false,
"curvh": 0.0,
"optimally_curved_h": false,
"curved_v": false,
"curvv": 0.4,
"optimally_curved_v": false
},
"monitor": {
"shape": "rectangular",
"width": 5,
"height": 12
},
"goniometer": {
"sense": "-",
"type": "Y-ZX"
},
"analyzer": {
"type": "Heusler",
"d_spacing": 3.437,
"mosaic_h": 40,
"mosaic_v": 40,
"sense": "+",
"shape": "rectangular",
"width": 7.62,
"height": 7,
"depth": 0.2,
"curved_h": false,
"curvh": 0.0,
"optimally_curved_h": false,
"curved_v": true,
"curvv": 0.0,
"optimally_curved_v": false
},
"detector": {
"shape": "rectangular",
"width": 4,
"height": 12.0
},
"distances": {
"src_mono": 325.0,
"mono_sample": 192.0,
"sample_ana": 91.0,
"ana_det": 61.0,
"mono_monitor": 121.0
},
"collimators": {
"h_pre_mono": 48,
"h_pre_sample": 80,
"h_post_sample": 60,
"h_post_ana": 240,
"v_pre_mono": 140,
"v_pre_sample": 240,
"v_post_sample": 320,
"v_post_ana": 450
}
}

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