-
Notifications
You must be signed in to change notification settings - Fork 1
/
PeakFitting_GUI.py
566 lines (488 loc) · 20.7 KB
/
PeakFitting_GUI.py
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
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
#!/usr/bin/env python
"""
Data fitting program
A GUI-version program for spectra fitting
"""
from __future__ import print_function
__author__ = "LI Kezhi"
__date__ = "$2017-11-30$"
__version__ = "0.1"
import matplotlib
matplotlib.use('TkAgg')
import matplotlib.pyplot as plt
import numpy as np
from scipy import integrate
from scipy.integrate import simps
from lmfit.models import VoigtModel, LinearModel, PolynomialModel
from matplotlib.backends.backend_tkagg import FigureCanvasTkAgg, NavigationToolbar2TkAgg
# implement the default mpl key bindings
from matplotlib.backend_bases import key_press_handler
from matplotlib.figure import Figure
import sys
if sys.version_info[0] < 3:
import Tkinter as Tk
import tkMessageBox
else:
import tkinter as Tk
from FileDialog import LoadFileDialog
root = Tk.Tk()
root.wm_title("Data ftting")
# Default plotting
fig = Figure(figsize=(5, 4), dpi=100)
axe = fig.add_subplot(111)
# a tk.DrawingArea
figWindow = []
canvas = []
toolbar = []
def createFigWindow(fig):
'''
A general method to create a new window for plotting
Input: fig generated by pyplot
'''
figWindow.append(Tk.Tk())
figIndex = len(figWindow)
figWindow[-1].wm_title('Figure ' + str(figIndex))
figWindow[-1].geometry('650x500+500+200') # To avoid unstable size refreshing
canvas.append(FigureCanvasTkAgg(fig, figWindow[-1]))
canvas[-1].show()
canvas[-1].get_tk_widget().pack(side=Tk.TOP, fill=Tk.BOTH, expand=1)
toolbar.append(NavigationToolbar2TkAgg(canvas[-1], figWindow[-1]))
toolbar[-1].update()
canvas[-1]._tkcanvas.pack(side=Tk.TOP, fill=Tk.BOTH, expand=1)
return figWindow[-1], canvas[-1], toolbar[-1]
# Initial plotting window
axe.text(0.3, 0.5, 'Welcome to use this plotting script!')
createFigWindow(fig)
##### Open files #####
fileLabelFrame = Tk.LabelFrame(root, text='Step 1: Select a data file')
fileLabelFrame.pack(side=Tk.TOP, fill=Tk.X)
filename = Tk.StringVar(root)
def openFile():
'''
Open a file for inspection
Effect: open the file in a new window
Return: the route of the file
'''
global filename
fd = LoadFileDialog(fileButton)
filename = fd.go()
text = open(filename, 'r').read()
newWindow = Tk.Tk()
newWindow.wm_title('Preview')
preview = Tk.Text(newWindow, width=80, height=40, wrap=Tk.NONE)
scrollbarX = Tk.Scrollbar(newWindow, orient=Tk.HORIZONTAL)
scrollbarY = Tk.Scrollbar(newWindow, orient=Tk.VERTICAL)
scrollbarX.pack(side=Tk.BOTTOM, fill=Tk.X)
scrollbarY.pack(side=Tk.RIGHT, fill=Tk.Y)
preview.config(xscrollcommand=scrollbarX.set)
preview.config(yscrollcommand=scrollbarY.set)
scrollbarX.config(command=preview.xview)
scrollbarY.config(command=preview.yview)
preview.pack(fill=Tk.BOTH)
preview.insert(Tk.INSERT, str(text))
fileButton = Tk.Button(fileLabelFrame, text='Open...', command=openFile)
fileButton.pack(side=Tk.LEFT)
##### Plot #####
plotLabelFrame = Tk.LabelFrame(root, text='Step 2: Set plotting paramaters')
plotLabelFrame.pack(side=Tk.TOP, fill=Tk.X)
# Parameter: rows to skip
skipRowsFrame = Tk.Frame(plotLabelFrame)
skipRowsFrame.pack(side=Tk.TOP)
Tk.Label(skipRowsFrame, text='Lines to skip: ').pack(side=Tk.LEFT)
vSkipRows = Tk.IntVar(root)
vSkipRows.set(0)
entrySkipRows = Tk.Entry(skipRowsFrame, textvariable=vSkipRows, width=4)
entrySkipRows.pack(side=Tk.LEFT)
# Parameter: delimiter
delimiterFrame = Tk.Frame(plotLabelFrame)
delimiterFrame.pack(side=Tk.TOP)
Tk.Label(delimiterFrame, text='Delimiter: ').pack(side=Tk.LEFT)
vDelimiter = Tk.StringVar()
r1 = Tk.Radiobutton(delimiterFrame, text="Space/Tab", variable=vDelimiter, value='space')
r2 = Tk.Radiobutton(delimiterFrame, text="Comma", variable=vDelimiter, value='comma')
r1.select()
r2.deselect()
r1.pack(side=Tk.LEFT)
r2.pack(side=Tk.LEFT)
# Parameter: columns to draw
columnFrame = Tk.Frame(plotLabelFrame)
columnFrame.pack(side=Tk.TOP)
Tk.Label(columnFrame, text='Column number of x: ').pack(side=Tk.LEFT)
vColumnX = Tk.IntVar(root)
entryColumnX = Tk.Entry(columnFrame, textvariable=vColumnX, width=4)
vColumnX.set(1)
entryColumnX.pack(side=Tk.LEFT)
Tk.Label(columnFrame, text='Column number of y: ').pack(side=Tk.LEFT)
vColumnY = Tk.IntVar(root)
entryColumnY = Tk.Entry(columnFrame, textvariable=vColumnY, width=4)
vColumnY.set(2)
entryColumnY.pack(side=Tk.LEFT)
# Plot
def plot_data():
'''
A general method to plot the figure and create a new window to display
'''
# print(filename)
if vDelimiter.get() == 'space':
delimiter = None
elif vDelimiter.get() == 'comma':
delimiter = ','
data = np.loadtxt(filename, skiprows=vSkipRows.get(), delimiter=delimiter)
fig = Figure(figsize=(5, 4), dpi=100)
axe = fig.add_subplot(111)
axe.scatter(data[:, vColumnX.get()-1], data[:, vColumnY.get()-1])
figWindowNew, canvasNew, toolbarNew = createFigWindow(fig)
canvasNew.show()
toolbarNew.update()
# canvas._tkcanvas.pack(side=Tk.TOP, fill=Tk.BOTH, expand=1)
figWindowNew.wm_attributes('-topmost') # Activate the plotting window
buttonReadData = Tk.Button(plotLabelFrame, text='Plot', command=plot_data)
buttonReadData.pack(side=Tk.TOP)
##### Background #####
bgLabelFrame = Tk.LabelFrame(root, text='Step 3: Determine the background')
bgLabelFrame.pack(side=Tk.TOP, fill=Tk.X)
# Parameter: fitting range
rangeFrame = Tk.Frame(bgLabelFrame)
rangeFrame.pack(side=Tk.TOP)
rangeStartFrame = Tk.Frame(rangeFrame)
rangeStartFrame.pack(side=Tk.TOP, anchor=Tk.W)
Tk.Label(rangeStartFrame, text='Background - Left zone:').pack(side=Tk.TOP, anchor=Tk.W)
Tk.Label(rangeStartFrame, text='x: from ').pack(side=Tk.LEFT)
vStartLeftX = Tk.DoubleVar(root)
entryStartLeftX = Tk.Entry(rangeStartFrame, textvariable=vStartLeftX, width=6)
entryStartLeftX.pack(side=Tk.LEFT)
Tk.Label(rangeStartFrame, text=' to ').pack(side=Tk.LEFT)
vStartRightX = Tk.DoubleVar(root)
entryStartRightX = Tk.Entry(rangeStartFrame, textvariable=vStartRightX, width=6)
entryStartRightX.pack(side=Tk.LEFT)
rangeEndFrame = Tk.Frame(rangeFrame)
rangeEndFrame.pack(side=Tk.TOP, anchor=Tk.W)
Tk.Label(rangeEndFrame, text='Background - Right zone:').pack(side=Tk.TOP, anchor=Tk.W)
Tk.Label(rangeEndFrame, text='x: from ').pack(side=Tk.LEFT)
vEndLeftX = Tk.DoubleVar(root)
entryEndLeftX = Tk.Entry(rangeEndFrame, textvariable=vEndLeftX, width=6)
entryEndLeftX.pack(side=Tk.LEFT)
Tk.Label(rangeEndFrame, text=' to ').pack(side=Tk.LEFT)
vEndRightX = Tk.DoubleVar(root)
entryEndRightX = Tk.Entry(rangeEndFrame, textvariable=vEndRightX, width=6)
entryEndRightX.pack(side=Tk.LEFT)
# Parameter: background form
bgFormFrame = Tk.Frame(bgLabelFrame)
bgFormFrame.pack(side=Tk.TOP)
Tk.Label(bgFormFrame, text='Background line shape: 1 for linear, 2 for parabola and n for higher rank polynomial').pack(side=Tk.TOP)
Tk.Label(bgFormFrame, text='Choice: ').pack(side=Tk.LEFT)
vPolynomial = Tk.IntVar(root)
vPolynomial.set(1)
entryPolynomial = Tk.Entry(bgFormFrame, textvariable=vPolynomial, width=4)
entryPolynomial.pack(side=Tk.LEFT)
def select_bg_data(data, selectRange):
'''
Select the data in a given range
Input:
data - a 2-colomn array
selectRange - 4 points
Output:
outdata
'''
startLine1, startLine2 = None, None
endLine1, endLine2 = None, None
head1 = selectRange[0]
head2 = selectRange[1]
end1 = selectRange[2]
end2 = selectRange[3]
for i in xrange(data.shape[0]):
if data[i, 0] >= head1 and startLine1 is None:
startLine1 = i
if startLine1 != None and startLine2 is None and data[i, 0] >= head2:
startLine2 = i
if data[i, 0] >= end1 and endLine1 is None:
endLine1 = i
if endLine1 != None and endLine2 is None and data[i, 0] >= end2:
endLine2 = i
x_bg = np.hstack((data[:, 0][startLine1:startLine2],
data[:, 0][endLine1:endLine2]))
y_bg = np.hstack((data[:, 1][startLine1:startLine2],
data[:, 1][endLine1:endLine2]))
return [x_bg, y_bg]
def fit_background():
'''
Fit the background
'''
bg_mod = PolynomialModel(vPolynomial.get(), prefix='bg_') # Background
if vDelimiter.get() == 'space':
delimiter = None
elif vDelimiter.get() == 'comma':
delimiter = ','
data = np.loadtxt(filename, skiprows=vSkipRows.get(), delimiter=delimiter)
original_data = np.vstack((data[:, vColumnX.get()-1], data[:, vColumnY.get()-1])).T
selectionRange = (vStartLeftX.get(), vStartRightX.get(), vEndLeftX.get(), vEndRightX.get())
x_bg, y_bg = select_bg_data(original_data, selectionRange)
pars = bg_mod.guess(y_bg, x=x_bg)
mod = bg_mod
init = mod.eval(pars, x=x_bg)
out = mod.fit(y_bg, pars, x=x_bg)
axe.cla()
axe.plot(data[:, vColumnX.get()-1], data[:, vColumnY.get()-1], 'b.')
axe.plot(x_bg, out.eval(), 'r-') # Background plotting
# axe.xlim([original_data[0, 0], original_data[1, -1]])
figWindowNew, canvasNew, toolbarNew = createFigWindow(fig)
canvasNew.show()
toolbarNew.update()
# canvas._tkcanvas.pack(side=Tk.TOP, fill=Tk.BOTH, expand=1)
figWindowNew.wm_attributes('-topmost') # Activate the plotting window
buttonReadData = Tk.Button(bgLabelFrame, text='Fit background', command=fit_background)
buttonReadData.pack(side=Tk.TOP)
##### Fitting parameters #####
peakNumLabelFrame = Tk.LabelFrame(root, text='Step 4: Determine the number of peaks')
peakNumLabelFrame.pack(side=Tk.TOP, fill=Tk.X)
peakNumber = Tk.IntVar(root)
peakNumber.set(1) # default value
Tk.Label(peakNumLabelFrame, text='Number of peaks: ').pack(side=Tk.LEFT)
peakNumberChoices = (1, 2, 3, 4, 5)
peakNumberOption = Tk.OptionMenu(peakNumLabelFrame, peakNumber, *peakNumberChoices)
peakNumberOption.pack(side=Tk.LEFT)
# The below lines are put at the end
# buttonPeakNumber = Tk.Button(peakNumLabelFrame, text='Enter', command=lambda :1)
# buttonPeakNumber.pack(side=Tk.LEFT)
##### Peak parameters #####
peakParFrames = []
peakParBgFrame = Tk.Frame(root)
peakParBgFrame.pack(side=Tk.TOP)
def generateStep5():
if len(peakParFrames) > 0:
peakParFrames[-1].destroy()
peakParLabelFrame = Tk.LabelFrame(peakParBgFrame, text='Step 5: Peak parameters')
peakParFrames.append(peakParLabelFrame)
peakParLabelFrame.pack(side=Tk.TOP, fill=Tk.X)
numPeaks = peakNumber.get()
peakCenter = []
peakAmplitude = []
peakSigma = []
peakGLRatio = []
entryCenter = []
entryAmplitude = []
entrySigma = []
entryGLRatio = []
PEAK_NAMES = []
for i in xrange(numPeaks):
PEAK_NAMES.append('Peak_' + str(i))
peakCenter.append(Tk.DoubleVar(root))
peakCenter[i].set(0)
peakAmplitude.append(Tk.DoubleVar(root))
peakAmplitude[i].set(1)
peakSigma.append(Tk.DoubleVar(root))
peakSigma[i].set(1)
peakGLRatio.append(Tk.DoubleVar(root))
peakGLRatio[i].set(0.8)
peakInfoFrame = Tk.LabelFrame(peakParLabelFrame, text='Peak ' + str(i+1))
peakInfoFrame.pack(side=Tk.TOP)
Tk.Label(peakInfoFrame, text='Center: ').pack(side=Tk.LEFT)
entryCenter.append(Tk.Entry(peakInfoFrame, textvariable=peakCenter[i], width=6))
entryCenter[i].pack(side=Tk.LEFT)
Tk.Label(peakInfoFrame, text='Amplitude: ').pack(side=Tk.LEFT)
entryAmplitude.append(Tk.Entry(peakInfoFrame, textvariable=peakAmplitude[i], width=6))
entryAmplitude[i].pack(side=Tk.LEFT)
Tk.Label(peakInfoFrame, text='Sigma: ').pack(side=Tk.LEFT)
entrySigma.append(Tk.Entry(peakInfoFrame, textvariable=peakSigma[i], width=6))
entrySigma[i].pack(side=Tk.LEFT)
Tk.Label(peakInfoFrame, text='Gauss/Lorentz: ').pack(side=Tk.LEFT)
entryGLRatio.append(Tk.Entry(peakInfoFrame, textvariable=peakGLRatio[i], width=6))
entryGLRatio[i].pack(side=Tk.LEFT)
def fit_preview():
'''
The fitting-preview function
'''
bg_mod = PolynomialModel(vPolynomial.get(), prefix='bg_') # Background
if vDelimiter.get() == 'space':
delimiter = None
elif vDelimiter.get() == 'comma':
delimiter = ','
data = np.loadtxt(filename, skiprows=vSkipRows.get(), delimiter=delimiter)
original_data = np.vstack((data[:, vColumnX.get()-1], data[:, vColumnY.get()-1])).T
selectionRange = (vStartLeftX.get(), vStartRightX.get(), vEndLeftX.get(), vEndRightX.get())
x = data[:, vColumnX.get()-1]
y = data[:, vColumnY.get()-1]
x_bg, y_bg = select_bg_data(original_data, selectionRange)
# Background fitting
pars = bg_mod.guess(y_bg, x=x_bg)
mod = bg_mod
init = mod.eval(pars, x=x_bg)
out = mod.fit(y_bg, pars, x=x_bg)
pars = out.params
# Peak fitting
peaks = []
peakParameters = {}
for i, peak in enumerate(PEAK_NAMES):
peakParameters[peak] = {}
peakParameters[peak]['center'] = peakCenter[i].get()
peakParameters[peak]['amplitude'] = peakAmplitude[i].get()
peakParameters[peak]['sigma'] = peakSigma[i].get()
mod = bg_mod
for i, peak in enumerate(PEAK_NAMES):
peaks.append(VoigtModel(prefix=peak)) # Peak information
pars.update(peaks[i].make_params())
pars[peak + 'center'].set(
peakParameters[peak]['center']
# peakParameters[peak]['center'][0],
# min=peakParameters[peak]['center'][1],
# max=peakParameters[peak]['center'][2]
)
pars[peak + 'amplitude'].set(
peakParameters[peak]['amplitude']
# peakParameters[peak]['amplitude'][0],
# min=peakParameters[peak]['amplitude'][1]
)
pars[peak + 'sigma'].set(
peakParameters[peak]['sigma']
# peakParameters[peak]['sigma'][0],
# min=peakParameters[peak]['sigma'][1],
# max=peakParameters[peak]['sigma'][2]
)
mod += peaks[i]
init = mod.eval(pars, x=x) # Initial guess
axe.cla()
axe.plot(x, y, 'b.')
axe.plot(x, init, 'k--')
figWindowNew, canvasNew, toolbarNew = createFigWindow(fig)
canvasNew.show()
toolbarNew.update()
figWindowNew.wm_attributes('-topmost') # Activate the plotting window
def fit_spectra():
'''
The fitting function
'''
bg_mod = PolynomialModel(vPolynomial.get(), prefix='bg_') # Background
if vDelimiter.get() == 'space':
delimiter = None
elif vDelimiter.get() == 'comma':
delimiter = ','
data = np.loadtxt(filename, skiprows=vSkipRows.get(), delimiter=delimiter)
original_data = np.vstack((data[:, vColumnX.get()-1], data[:, vColumnY.get()-1])).T
selectionRange = (vStartLeftX.get(), vStartRightX.get(), vEndLeftX.get(), vEndRightX.get())
fittingRange = (vStartLeftX.get(), vEndRightX.get(), vEndRightX.get(), vEndRightX.get())
# x = data[:, vColumnX.get()-1]
# y = data[:, vColumnY.get()-1]
x_bg, y_bg = select_bg_data(original_data, selectionRange)
x, y = select_bg_data(original_data, fittingRange)
# Background fitting
pars = bg_mod.guess(y_bg, x=x_bg)
mod = bg_mod
init = mod.eval(pars, x=x_bg)
out = mod.fit(y_bg, pars, x=x_bg)
pars = out.params
# Peak fitting
peaks = []
peakParameters = {}
for i, peak in enumerate(PEAK_NAMES):
peakParameters[peak] = {}
peakParameters[peak]['center'] = peakCenter[i].get()
peakParameters[peak]['amplitude'] = peakAmplitude[i].get()
peakParameters[peak]['sigma'] = peakSigma[i].get()
mod = bg_mod
for i, peak in enumerate(PEAK_NAMES):
peaks.append(VoigtModel(prefix=peak)) # Peak information
pars.update(peaks[i].make_params())
pars[peak + 'center'].set(
peakParameters[peak]['center']
# peakParameters[peak]['center'][0],
# min=peakParameters[peak]['center'][1],
# max=peakParameters[peak]['center'][2]
)
pars[peak + 'amplitude'].set(
peakParameters[peak]['amplitude']
# peakParameters[peak]['amplitude'][0],
# min=peakParameters[peak]['amplitude'][1]
)
pars[peak + 'sigma'].set(
peakParameters[peak]['sigma']
# peakParameters[peak]['sigma'][0],
# min=peakParameters[peak]['sigma'][1],
# max=peakParameters[peak]['sigma'][2]
)
mod += peaks[i]
out = mod.fit(y, pars, x=x) # Fit
comps = out.eval_components(x=x)
pars = out.params
# Update parameters
for i, peak in enumerate(PEAK_NAMES):
peakParameters[peak] = {}
peakParameters[peak]['center'] = pars[peak + 'center'].value
peakParameters[peak]['amplitude'] = pars[peak + 'amplitude'].value
peakParameters[peak]['sigma'] = pars[peak + 'sigma'].value
peakCenter[i].set(peakParameters[peak]['center'])
peakAmplitude[i].set(peakParameters[peak]['amplitude'])
peakSigma[i].set(peakParameters[peak]['sigma'])
axe.cla()
axe.plot(x, y, 'b.')
axe.plot(x, out.best_fit, 'r-') # plot fitting result
axe.plot(x, comps['bg_'], 'g-') # plot background and the peaks
for i, peak in enumerate(PEAK_NAMES):
axe.plot(x, comps[peak] + comps['bg_'], 'k-')
figWindowNew, canvasNew, toolbarNew = createFigWindow(fig)
canvasNew.show()
toolbarNew.update()
figWindowNew.wm_attributes('-topmost') # Activate the plotting window
# Report
result_txt = out.fit_report(min_correl=0.5)
result_txt += '\n'
result_txt += '===================\n'
for i, peak in enumerate(PEAK_NAMES):
area = simps(comps[peak], x) # Integration results
result_txt += 'Area ' + repr(i) + ': ' + repr(area) + '\n'
reportWindow = Tk.Tk()
reportWindow.wm_title('Report')
reportFrame = Tk.Frame(reportWindow)
reportFrame.pack(side=Tk.TOP)
reportText = Tk.Text(reportFrame, width=80, height=40, wrap=Tk.NONE)
scrollbarX = Tk.Scrollbar(reportFrame, orient=Tk.HORIZONTAL)
scrollbarY = Tk.Scrollbar(reportFrame, orient=Tk.VERTICAL)
scrollbarX.pack(side=Tk.BOTTOM, fill=Tk.X)
scrollbarY.pack(side=Tk.RIGHT, fill=Tk.Y)
reportText.config(xscrollcommand=scrollbarX.set)
reportText.config(yscrollcommand=scrollbarY.set)
scrollbarX.config(command=reportText.xview)
scrollbarY.config(command=reportText.yview)
reportText.pack(fill=Tk.BOTH)
reportText.insert(Tk.INSERT, result_txt)
resultFittingData = np.vstack((x, out.data, out.best_fit, comps['bg_'])) # Fitting result
headerStr = 'x OriginalData Fit Background'
for i, peak in enumerate(PEAK_NAMES):
resultFittingData = np.vstack((resultFittingData, comps[peak]))
headerStr += ' peak' + repr(i)
graphFit = np.transpose(resultFittingData)
def save_report():
resultFile = open(filename + '_result.txt', 'w')
resultFile.write(result_txt)
resultFile.close()
np.savetxt(
filename + '_graph.txt', graphFit, newline='\n',
header=headerStr
)
if sys.version_info[0] < 3:
tkMessageBox.showinfo('Message', 'The files are successfully saved as: ' + filename + '_result.txt' + ' and ' + filename + '_graph.txt')
buttonSave = Tk.Button(reportWindow, text='Save report', command=save_report)
buttonSave.pack(side=Tk.BOTTOM)
bottonPeakParFrame = Tk.Frame(peakParLabelFrame)
bottonPeakParFrame.pack(side=Tk.TOP)
buttonPreview = Tk.Button(bottonPeakParFrame, text='Preview', command=fit_preview)
buttonPreview.pack(side=Tk.LEFT)
buttonFit = Tk.Button(bottonPeakParFrame, text='Fit data', command=fit_spectra)
buttonFit.pack(side=Tk.LEFT)
# These lines belong to the previous section
generateStep5()
buttonPeakNumber = Tk.Button(peakNumLabelFrame, text='Enter', command=generateStep5)
buttonPeakNumber.pack(side=Tk.LEFT)
##########
def on_key_event(event):
print('you pressed %s' % event.key)
key_press_handler(event, canvas, toolbar)
canvas[-1].mpl_connect('key_press_event', on_key_event)
def _quit():
root.quit() # stops mainloop
root.destroy() # this is necessary on Windows to prevent
# Fatal Python Error: PyEval_RestoreThread: NULL tstate
button = Tk.Button(root, text='Quit', command=_quit)
button.pack(side=Tk.TOP)
Tk.mainloop()
# If you put root.destroy() here, it will cause an error if
# the window is closed with the window manager.