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- removed constraint for asymmetry. negative values are now allowed t…
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…oo. this enables fitting using binding energy data with asymmetry

- modified calculation of area and fwhm, so that the calculation takes care, if the data are present with regards to binding energy scale or kinetic energy scale
- solves #73 as well as some of the topics discussed in #71
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@Julian-Hochhaus
Julian-Hochhaus committed Jun 27, 2023
1 parent a552ec5 commit 124e375
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Showing 2 changed files with 31 additions and 12 deletions.
39 changes: 29 additions & 10 deletions Python/main.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -83,6 +83,7 @@ def __init__(self):
self.error_dialog = QtWidgets.QErrorMessage()
self.displayChoosenBG = QtWidgets.QLabel()
self.delegate = TableItemDelegate()
self.binding_ener=False
self.initUI()

def initUI(self):
Expand Down Expand Up @@ -2403,7 +2404,7 @@ def PeakSelector(self, mod):
if index == 4 or index == 5 or index == 9 or index == 10 or index == 11:
if self.pre[2][5][2 * index_pk + 1] is not None and len(str(self.pre[2][5][2 * index_pk + 1])) > 0:
pars[strind + str(index_pk + 1) + '_gamma'].value = float(self.pre[2][5][2 * index_pk + 1])
pars[strind + str(index_pk + 1) + '_gamma'].min = 0
#pars[strind + str(index_pk + 1) + '_gamma'].min = 0
pars[strind + str(index_pk + 1) + '_gamma'].max=1
if self.pre[2][5][2 * index_pk] == 2:
pars[strind + str(index_pk + 1) + '_gamma'].vary = False
Expand Down Expand Up @@ -2853,7 +2854,10 @@ def fillTabResults(self, x, y, out):
strind = self.list_shape[index]
strind = strind.split(":", 1)[0]
y_components += out.eval_components()[strind + str(index_pk + 1) + '_']
area_components = integrate.simps([y for y, x in zip(y_components, x)])
if self.binding_ener:
area_components = integrate.simps([y for y, x in zip(y_components, x[::-1])],x[::-1])
else:
area_components = integrate.simps([y for y, x in zip(y_components, x)], x)
for index_pk in range(int(len(self.pre[2][0]) / 2)):
index = self.pre[2][0][2 * index_pk + 1]
strind = self.list_shape[index]
Expand All @@ -2878,7 +2882,10 @@ def fillTabResults(self, x, y, out):
str(format(out.params[strind + str(index_pk + 1) + '_height'].value, self.floating)))
self.res_tab.setItem(5, index_pk, item)
y_area = out.eval_components()[strind + str(index_pk + 1) + '_']
area = abs(integrate.simps([y for y, x in zip(y_area, x)], x))
if self.binding_ener:
area = abs(integrate.simps([y for y, x in zip(y_area, x[::-1])], x[::-1]))
else:
area= abs(integrate.simps([y for y, x in zip(y_area, x)], x))
item = QtWidgets.QTableWidgetItem(str(format(area, '.1f') + r' ({}%)'.format(format(100, '.2f'))))
self.res_tab.setItem(7, index_pk, item)
item = QtWidgets.QTableWidgetItem(str(format(area, '.1f') + r' ({}%)'.format(format(100, '.2f'))))
Expand All @@ -2899,7 +2906,10 @@ def fillTabResults(self, x, y, out):
self.res_tab.setItem(row, index_pk, item)
# included area
y_area = out.eval_components()[strind + str(index_pk + 1) + '_']
area = abs(integrate.simps([y for y, x in zip(y_area, x)], x))
if self.binding_ener:
area = abs(integrate.simps([y for y, x in zip(y_area, x[::-1])], x[::-1]))
else:
area = abs(integrate.simps([y for y, x in zip(y_area, x)], x))
item = QtWidgets.QTableWidgetItem(str(format(area, '.1f') + r' ({}%)'.format(format(100, '.2f'))))
self.res_tab.setItem(7, index_pk, item)
item = QtWidgets.QTableWidgetItem(str(format(area, '.1f') + r' ({}%)'.format(format(100, '.2f'))))
Expand All @@ -2926,7 +2936,7 @@ def fillTabResults(self, x, y, out):
if np.max(y_area) != 0:
y_temp = y_area / np.max(y_area)
x_ = [i for i, j in zip(x, y_temp) if j >= 0.5]
fwhm_temp = x_[-1] - x_[0]
fwhm_temp = abs(x_[-1] - x_[0])
item = QtWidgets.QTableWidgetItem(str(format(fwhm_temp, self.floating)))
self.res_tab.setItem(3, index_pk, item)
else:
Expand All @@ -2935,7 +2945,10 @@ def fillTabResults(self, x, y, out):
item = QtWidgets.QTableWidgetItem("Error in calculation")
self.res_tab.setItem(3, index_pk, item)
# included area
area = abs(integrate.simps([y for y, x in zip(y_area, x)], x))
if self.binding_ener:
area= abs(integrate.simps([y for y, x in zip(y_area, x[::-1])], x[::-1]))
else:
area = abs(integrate.simps([y for y, x in zip(y_area, x)], x))
item = QtWidgets.QTableWidgetItem(
str(format(area, '.1f') + r' ({}%)'.format(format(area / area_components * 100, '.2f'))))
self.res_tab.setItem(7, index_pk, item)
Expand Down Expand Up @@ -2972,12 +2985,12 @@ def fillTabResults(self, x, y, out):
if np.max(y_area_p1) != 0 and np.max(y_area_p2) != 0:
y_temp_p1 = y_area_p1 / np.max(y_area_p1)
x_p1 = [i for i, j in zip(x, y_temp_p1) if j >= 0.5]
fwhm_temp_p1 = x_p1[-1] - x_p1[0]
fwhm_temp_p1 = abs(x_p1[-1] - x_p1[0])
item = QtWidgets.QTableWidgetItem(str(format(fwhm_temp_p1, self.floating)))
self.res_tab.setItem(3, index_pk, item)
y_temp_p2 = y_area_p2 / np.max(y_area_p2)
x_p2 = [i for i, j in zip(x, y_temp_p2) if j >= 0.5]
fwhm_temp_p2 = x_p2[-1] - x_p2[0]
fwhm_temp_p2 = abs(x_p2[-1] - x_p2[0])
item = QtWidgets.QTableWidgetItem(str(format(fwhm_temp_p2, self.floating)))
self.res_tab.setItem(4, index_pk, item)
else:
Expand All @@ -2989,8 +3002,12 @@ def fillTabResults(self, x, y, out):
self.res_tab.setItem(4, index_pk, item)

# included area
area_p1 = integrate.simps([y for y, x in zip(y_area_p1, x)])
area_p2 = integrate.simps([y for y, x in zip(y_area_p2, x)])
if self.binding_ener:
area_p1 = abs(integrate.simps([y for y, x in zip(y_area_p1, x[::-1])], x[::-1]))
area_p2 = abs(integrate.simps([y for y, x in zip(y_area_p2, x[::-1])], x[::-1]))
else:
area_p1 = integrate.simps([y for y, x in zip(y_area_p1, x)])
area_p2 = integrate.simps([y for y, x in zip(y_area_p2, x)])
area_ges = area_p1 + area_p2
item = QtWidgets.QTableWidgetItem(
str(format(area_p1, '.1f') + r' ({}%)'.format(format(area_p1 / area_ges * 100, '.2f'))))
Expand Down Expand Up @@ -3042,6 +3059,8 @@ def ana(self, mode):
plottitle = self.plottitle.text()
# self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1)
x0 = self.df[:, 0]
if x0[-1] < x0[0]:
self.binding_ener=True
x0_corrected=np.copy(x0)
if self.correct_energy is not None:
x0_corrected -= self.correct_energy
Expand Down
4 changes: 2 additions & 2 deletions Python/usrmodel.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -189,7 +189,7 @@ def __init__(self, *args, **kwargs):
def _set_paramhints_prefix(self):
self.set_param_hint('amplitude', value=100, min=0)
self.set_param_hint('sigma', value=0.2, min=0)
self.set_param_hint('gamma', value=0.02, min=0)
self.set_param_hint('gamma', value=0.02)
self.set_param_hint('gaussian_sigma', value=0.2, min=0)
self.set_param_hint('center', value=100, min=0)
g_fwhm_expr = '2*{pre:s}gaussian_sigma*1.1774'
Expand Down Expand Up @@ -232,7 +232,7 @@ def __init__(self, *args, **kwargs):
def _set_paramhints_prefix(self):
self.set_param_hint('amplitude', value=100, min=0)
self.set_param_hint('sigma', value=0.2, min=0)
self.set_param_hint('gamma', value=0.02, min=0)
self.set_param_hint('gamma', value=0.02)
self.set_param_hint('gaussian_sigma', value=0.2, min=0)
self.set_param_hint('center', value=285)
self.set_param_hint('soc', value=2.0)
Expand Down

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