diffpy.srmise/docs/examples/output/unknown_dG_m17.pwa at 948f470636ec60cda4d98dbad7307e9a46b43768 · kwagoner94/diffpy.srmise · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
Summary written: Wed Jul  1 10:01:38 2015
produced by luke
diffpy.srmise version 0.5.2
##### User comments
# Multimodeling Summary
# ---------------------
# Model: 17 (of 20)
# Class: 14 (of 16, tol=0.2)
# Best model from dG: 11101.3492105-11653.35
# Evaluated at dG: 11653.35
# Akaike probability: 0.317075
##### PDF Peak Extraction Summary
# The information below is not sufficient to replicate extraction.
## PDF 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

## Peak extraction metadata
Range=[1.0, 7.25]
cres=0.05
effective_dy=10549.3484211 (mean)

## Model Quality
# Quality reported by ModelEvaluator: 73.8463613351
# Free parameters in extracted peaks: 30
# Free parameters in baseline: 0
# Length of data in final fit: 43
ModelEvaluator=AIC

## Baseline Functions
# Index Type
0 diffpy.srmise.baselines.fromsequence

## Baseline
# Parameters of baseline, followed by comment which
# gives the index of corresponding Baseline Function.
(no parameters) # 0

## Peak Functions
# Index Type
0 diffpy.srmise.peaks.gaussianoverr
1 diffpy.srmise.peaks.gaussianoverr
2 diffpy.srmise.peaks.terminationripples (base=1)

## Extracted Peaks
# Parameters are given in the natural units of the data,
# where width is measured as full-width at half maximum.
# Each line is followed by a comment which gives the index
# of the corresponding Peak Function.
#L position fwhm area
1.44210250295 0.130428325915 35832.2439651 # 2
2.4381935128 0.212023190385 76746.7096265 # 2
2.84417235718 0.0535008129207 21600.5946356 # 2
3.61450637662 0.207941458649 74135.0780954 # 2
4.1106002479 0.199768143353 56725.5135671 # 2
4.54863084481 0.206744513296 80596.5749092 # 2
4.84325875221 0.0463127148022 20891.8934348 # 2
5.57528069798 0.699999994773 214567.86433 # 2
6.1307417776 0.0503288119213 44881.5927288 # 2
6.70757961403 0.579763985494 194265.843354 # 2