Merge pull request #83 from Julian-Hochhaus/dev

Dev
Julian-Hochhaus · Jul 19, 2023 · 0857169 · 0857169
2 parents bc93236 + 3e17ad3
commit 0857169
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Showing 8 changed files with 156 additions and 1,015 deletions.
diff --git a/Python/elements.csv b/Python/elements.csv
diff --git a/Python/helpers.py b/Python/helpers.py
@@ -4,7 +4,7 @@
     BreitWignerModel, LognormalModel
 from lmfit.models import GaussianModel, LorentzianModel, VoigtModel, PseudoVoigtModel, ThermalDistributionModel, \
     PolynomialModel, StepModel
-from usrmodel import ConvGaussianDoniachDublett, ConvGaussianDoniachSinglett, FermiEdgeModel, singlett, fft_convolve
+from lmfitxps.models import ConvGaussianDoniachDublett, ConvGaussianDoniachSinglett, FermiEdgeModel, singlett, fft_convolve
 from PyQt5 import QtWidgets, QtCore
 import numpy as np
 import os
@@ -458,3 +458,68 @@ def __init__(self, name=None, atomic_number=None, tb=None, tc=None, tcd=None, td
 def cross_section():
     window_cross_section = Window_CrossSection()
     window_cross_section.show()
+# from numpy import amax, amin
+# make x and y lists (arrays) in the range between xmin and xmax
+import numpy as np
+
+
+def fit_range(x, y, xmin, xmax):
+    # print(xmin, xmax)
+    if xmin > xmax:
+        xmin0 = xmin
+        xmin = xmax
+        xmax = xmin0
+
+    if x[0] < x[-1]:
+        # XAS in photon energy scale or XPS in kinetic energy scale
+        if x[0] < xmin or xmax < x[len(x) - 1]:
+            if xmax < x[len(x) - 1]:
+                for i in range(len(x) - 1, -1, -1):
+                    if x[i] <= xmax:
+                        rmidx = i
+                        break
+            else:
+                rmidx = len(x) - 1
+
+            if x[0] < xmin:
+                for i in range(0, len(x) - 1):
+                    if x[i] >= xmin:
+                        lmidx = i
+                        break
+            else:
+                lmidx = 0
+
+            xn = x[lmidx:rmidx + 1].copy()
+            yn = y[lmidx:rmidx + 1].copy()
+        # print(len(x), len(xn), xn[0], xn[len(xn)-1])
+        else:
+            xn = x
+            yn = y
+    else:
+        # XPS in binding energy scale
+        if x[len(x) - 1] < xmin or xmax < x[0]:
+            if xmax < x[0]:
+                for i in range(0, len(x) - 1):
+                    if x[i] <= xmax:
+                        lmidx = i
+                        break
+            else:
+                lmidx = 0
+
+            if x[len(x) - 1] < xmin:
+                for i in range(len(x) - 1, -1, -1):
+                    if x[i] >= xmin:
+                        rmidx = i
+                        break
+            else:
+                rmidx = len(x) - 1
+
+            xn = x[lmidx:rmidx + 1].copy()
+            yn = y[lmidx:rmidx + 1].copy()
+        # print(len(x), len(xn), xn[0], xn[len(xn)-1])
+        else:
+            xn = x
+            yn = y
+
+    # return [array(xn), array(yn)]
+    return [xn, yn]
diff --git a/Python/main.py b/Python/main.py
diff --git a/Python/periodictable.py b/Python/periodictable.py
@@ -3,7 +3,7 @@
 import os
 
 
-data = pd.read_csv(os.path.join(os.path.dirname(os.path.abspath(__file__)), 'elements.csv'))
+data = pd.read_csv(os.path.join(os.path.dirname(os.path.abspath(__file__)), '../Databases/elements.csv'))
 
 class PeriodicTable(QWidget):
     def __init__(self):