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fit_initial.srmise
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2291 lines (2259 loc) · 65.4 KB
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History written: Wed Jul 1 09:49:48 2015
produced by luke
diffpy.srmise version 0.5.2
##### PDF Peak Extraction
## BaselineFunctions
# BaselineFunction 0
function='FromSequence'
module='diffpy.srmise.baselines.fromsequence'
base=None
y=[-1475.0325650706627, -2950.0651301413254, -4425.0976952119881, -5900.1302602826509, -7375.1628253533127, -8850.1953904239745, -10325.227955494638, -11800.260520565302, -13275.293085635964, -14750.325650706625, -16225.358215777289, -17700.390780847953, -19175.423345918618, -20650.455910989276, -22125.488476059942, -23600.521041130603, -25075.553606201265, -26550.586171271931, -28025.459933459599, -29490.66450359999, -30922.864389112267, -32298.695523408274, -33596.022711102938, -34793.92402828217, -35872.675222770908, -36813.734114401064, -37599.724995279517, -38214.42303005611, -38643.368779986711, -38890.463187607907, -38978.523165803032, -38930.29758324947, -38767.462434741778, -38510.636440923663, -38179.39664801996, -37792.294027568765, -37366.869076153373, -36919.66741513431, -36465.762314723048, -36011.685031151355, -35557.60774757967, -35103.530464007978, -34649.453180436292, -34195.375896864593, -33741.298613292922, -33287.221329721207, -32833.144046149522, -32379.066762577819, -31924.989479006141, -31470.912195434459, -31016.83491186277, -30562.757628291063, -30108.680344719356, -29654.603061147711, -29200.525777575986, -28746.448494004322, -28292.371210432615, -27838.293926860926, -27384.216643289248, -26930.139359411234, -26474.542488478357, -26010.083575850655, -25528.358372275903, -25021.398910324362, -24481.667989050857, -23902.053658656267, -23275.863705149979, -22596.820135010832, -21859.053659849822, -21057.103538030915, -20189.157506289514, -19262.2608478449, -18284.582204221027, -17263.909088500266, -16207.653400662406, -15122.856942922259, -14016.196935068139, -12893.991529799485, -11762.205328065833, -10626.439769837914, -9490.3191584519027, -8354.1985470658783, -7218.0779356797575, -6081.9573242938068, -4945.8367129076605, -3809.7161015215393, -2673.5954901353934, -1537.4748787493209, -401.35426736339457, 734.76028191512512, 1862.3074495985777, 2947.158200990089, 3960.1884858314311, 4888.6048315275966, 5719.7202101002222, 6439.2477046714184, 7031.3497219455321, 7478.6872046947792, 7762.4688442382803, 7862.653161699448]
x=[0.10000000000000001, 0.20000000000000001, 0.30000000000000004, 0.40000000000000002, 0.5, 0.59999999999999998, 0.70000000000000007, 0.80000000000000004, 0.90000000000000002, 1.0, 1.1000000000000001, 1.2000000000000002, 1.3000000000000003, 1.4000000000000001, 1.5000000000000002, 1.6000000000000001, 1.7000000000000002, 1.8000000000000003, 1.9000000000000001, 2.0, 2.1000000000000001, 2.2000000000000002, 2.3000000000000003, 2.4000000000000004, 2.5000000000000004, 2.6000000000000001, 2.7000000000000002, 2.8000000000000003, 2.9000000000000004, 3.0000000000000004, 3.1000000000000001, 3.2000000000000002, 3.3000000000000003, 3.4000000000000004, 3.5000000000000004, 3.6000000000000001, 3.7000000000000002, 3.8000000000000003, 3.9000000000000004, 4.0, 4.0999999999999996, 4.2000000000000002, 4.2999999999999998, 4.3999999999999995, 4.5, 4.5999999999999996, 4.7000000000000002, 4.7999999999999998, 4.9000000000000004, 5.0, 5.0999999999999996, 5.2000000000000002, 5.2999999999999998, 5.4000000000000004, 5.5, 5.5999999999999996, 5.7000000000000002, 5.7999999999999998, 5.9000000000000004, 6.0, 6.0999999999999996, 6.2000000000000002, 6.2999999999999998, 6.4000000000000004, 6.5, 6.5999999999999996, 6.7000000000000002, 6.7999999999999998, 6.9000000000000004, 7.0, 7.0999999999999996, 7.2000000000000002, 7.2999999999999998, 7.4000000000000004, 7.5, 7.5999999999999996, 7.7000000000000002, 7.7999999999999998, 7.9000000000000004, 8.0, 8.0999999999999996, 8.1999999999999993, 8.3000000000000007, 8.4000000000000004, 8.5, 8.5999999999999996, 8.6999999999999993, 8.8000000000000007, 8.9000000000000004, 9.0, 9.0999999999999996, 9.1999999999999993, 9.3000000000000007, 9.4000000000000004, 9.5, 9.5999999999999996, 9.7000000000000011, 9.8000000000000007, 9.9000000000000004, 10.0]
## PeakFunctions
# PeakFunction 0
function='GaussianOverR'
module='diffpy.srmise.peaks.gaussianoverr'
base=None
maxwidth=0.7
# PeakFunction 1
function='TerminationRipples'
module='diffpy.srmise.peaks.terminationripples'
base=0
supersample=5.0
qmax=21.299999
extension=4.0
# BaselineObject
owner=0
pars=[]
free=[]
removable=False
static_owner=False
## InitialPeaks
# InitialPeak
owner=1
pars=[1.4405204554516691, -1.2061427641856071, 35515.046652471457]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[2.438434532535517, -1.0172294915807534, 73907.95409899787]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[2.8466518758106782, -1.2304130209246791, 22393.68341747858]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[3.6130030049741437, -0.96813537498221969, 74116.241571422986]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[4.1123544981050593, -0.97808638680046245, 57080.437633499154]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[4.5435374761430225, -1.0237140623085594, 77649.074557792919]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[4.8200332700790085, -1.3157569286768298, 25334.583529360283]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[5.1559926055608667, -0.94684905205981251, 26922.357129268006]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[5.4488979185933921, -0.84101599745930467, 97884.515211333346]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[5.7939320016779119, -0.93814748912840829, 65017.841715670562]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[6.1155712351453602, -0.95320652534244166, 84602.184902963141]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[6.6546577871644779, -0.5034392826881412, 139877.38329477029]
free=[True, True, True]
removable=True
static_owner=False
# InitialPeak
owner=1
pars=[7.0273811314906363, -0.98019977520362001, 42013.802308636514]
free=[True, True, True]
removable=True
static_owner=False
# SrMiseMetadata
pf=[1]
cres=0.05
ModelEvaluator=AIC
Range=[1.0, 7.25]
# Metadata
filename='/home/luke/Workspaces/MSU_Research/diffpy.srmise/docs/examples/data/C60_fine_qmax21.gr'
nyquist=True
qmax=21.299999
qmax_reportedbypdf=21.299999
qmax_fromdata=20.755266780473114
scale=False
supersample=4.0
##### start data
#L x y dx dy edy
0.01 18942.6 0 8.53691 5000
0.02 37722.7 0 16.7546 5000
0.03 56177.6 0 24.347 5000
0.04 74143.9 0 31.0336 5000
0.05 91457.9 0 36.571 5000
0.06 107956 0 40.7633 5000
0.07 123476 0 43.4706 5000
0.08 137856 0 44.6161 5000
0.09 150940 0 44.191 5000
0.1 162578 0 42.2588 5000
0.11 172629 0 38.9611 5000
0.12 180964 0 34.5282 5000
0.13 187472 0 29.307 5000
0.14 192060 0 23.8359 5000
0.15 194658 0 19.0276 5000
0.16 195226 0 16.3851 5000
0.17 193750 0 17.2383 5000
0.18 190254 0 20.9462 5000
0.19 184793 0 25.822 5000
0.2 177460 0 30.698 5000
0.21 168386 0 34.9379 5000
0.22 157737 0 38.1842 5000
0.23 145712 0 40.2361 5000
0.24 132543 0 41.0033 5000
0.25 118488 0 40.4884 5000
0.26 103827 0 38.7838 5000
0.27 88856.5 0 36.0754 5000
0.28 73881.6 0 32.6565 5000
0.29 59209 0 28.9558 5000
0.3 45139.3 0 25.5728 5000
0.31 31959.2 0 23.2628 5000
0.32 19933.4 0 22.7026 5000
0.33 9297.65 0 24.0285 5000
0.34 251.704 0 26.7081 5000
0.35 -7046.27 0 29.9659 5000
0.36 -12484.5 0 33.1496 5000
0.37 -16000.8 0 35.809 5000
0.38 -17584.8 0 37.6619 5000
0.39 -17278 0 38.5549 5000
0.4 -15172.9 0 38.4411 5000
0.41 -11410.1 0 37.3693 5000
0.42 -6173.99 0 35.4819 5000
0.43 312.641 0 33.0201 5000
0.44 7795.7 0 30.331 5000
0.45 15997.5 0 27.8677 5000
0.46 24625.2 0 26.1426 5000
0.47 33380 0 25.5822 5000
0.48 41966.4 0 26.3124 5000
0.49 50100.7 0 28.0791 5000
0.5 57520.3 0 30.4057 5000
0.51 63990.9 0 32.8044 5000
0.52 69313.7 0 34.886 5000
0.53 73330.8 0 36.3811 5000
0.54 75929.5 0 37.131 5000
0.55 77044.7 0 37.0761 5000
0.56 76660.3 0 36.2478 5000
0.57 74808.1 0 34.7652 5000
0.58 71565.9 0 32.8355 5000
0.59 67053.6 0 30.7514 5000
0.6 61428.1 0 28.8765 5000
0.61 54877.1 0 27.5925 5000
0.62 47611.7 0 27.1928 5000
0.63 39858.8 0 27.7571 5000
0.64 31853 0 29.1121 5000
0.65 23828 0 30.9201 5000
0.66 16008.6 0 32.8095 5000
0.67 8603.69 0 34.4622 5000
0.68 1798.99 0 35.646 5000
0.69 -4248.35 0 36.2199 5000
0.7 -9414.3 0 36.1298 5000
0.71 -13611.1 0 35.4048 5000
0.72 -16789.1 0 34.1541 5000
0.73 -18936.8 0 32.5637 5000
0.74 -20079.9 0 30.8888 5000
0.75 -20278.6 0 29.4309 5000
0.76 -19624.1 0 28.4858 5000
0.77 -18233.7 0 28.2603 5000
0.78 -16245 0 28.7926 5000
0.79 -13810.2 0 29.9374 5000
0.8 -11089.1 0 31.4287 5000
0.81 -8242.85 0 32.9701 5000
0.82 -5427.21 0 34.3007 5000
0.83 -2786.99 0 35.2261 5000
0.84 -450.548 0 35.6277 5000
0.85 1474.5 0 35.4644 5000
0.86 2904.71 0 34.7693 5000
0.87 3783.01 0 33.6482 5000
0.88 4079.74 0 32.2736 5000
0.89 3792.54 0 30.8738 5000
0.9 2944.99 0 29.7056 5000
0.91 1584.28 0 29.0051 5000
0.92 -222.159 0 28.9205 5000
0.93 -2390.68 0 29.4595 5000
0.94 -4826.07 0 30.4869 5000
0.95 -7426.55 0 31.7771 5000
0.96 -10088.8 0 33.0821 5000
0.97 -12713 0 34.1826 5000
0.98 -15207.3 0 34.9156 5000
0.99 -17492 0 35.1842 5000
1 -19503 0 34.9606 5000
1.01 -21193.7 0 34.2847 5000
1.02 -22537 0 33.2613 5000
1.03 -23525.9 0 32.053 5000
1.04 -24172 0 30.8661 5000
1.05 -24504.7 0 29.9216 5000
1.06 -24568.6 0 29.4096 5000
1.07 -24419.8 0 29.435 5000
1.08 -24122.2 0 29.9825 5000
1.09 -23743.2 0 30.9231 5000
1.1 -23349 0 32.0586 5000
1.11 -23000.1 0 33.1763 5000
1.12 -22747 0 34.0897 5000
1.13 -22626 0 34.6619 5000
1.14 -22656.6 0 34.8154 5000
1.15 -22838.5 0 34.5356 5000
1.16 -23150.5 0 33.8694 5000
1.17 -23550 0 32.922 5000
1.18 -23973.8 0 31.8483 5000
1.19 -24339.8 0 30.8363 5000
1.2 -24550.2 0 30.0775 5000
1.21 -24495 0 29.7246 5000
1.22 -24056.8 0 29.8486 5000
1.23 -23116.2 0 30.4155 5000
1.24 -21557.6 0 31.2994 5000
1.25 -19274.7 0 32.3219 5000
1.26 -16176.8 0 33.2965 5000
1.27 -12193.8 0 34.0627 5000
1.28 -7281.75 0 34.5058 5000
1.29 -1426.42 0 34.5652 5000
1.3 5353.3 0 34.2379 5000
1.31 13003.6 0 33.5775 5000
1.32 21435 0 32.6893 5000
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