1.4.2 release

XAFSmass/XAFSmassCalc.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 __author__ = "Konstantin Klementiev, Roman Chernikov"
-__date__ = "17 Aug 2015"
+__date__ = "20 Feb 2023"
 
 from math import log10, floor
 import itertools
@@ -84,9 +84,9 @@ def sum_by_element(tokens):
         dopewtPercentsSum = sum(dopewtPercents)
         for dg, m, wt in zip(dopeGroups, dopeUnitMasses, dopewtPercents):
             if wt > 0:  # without 'x' or 'y'
-#            Ni%1Rh%1((SiO2)%10Al2O3)
-#            Ni%1Rh%1(Al2O3)
-#            (Si0.8Er0.2O2)%10Al2O3
+                # Ni%1Rh%1((SiO2)%10Al2O3)
+                # Ni%1Rh%1(Al2O3)
+                # (Si0.8Er0.2O2)%10Al2O3
                 dopeMass = matrixMass * wt / (100. - dopewtPercentsSum)
                 for e in dopes:
                     if e[1] == dg:
@@ -133,9 +133,12 @@ def _simple_line(x1, x2, y1, y2):
 
 
 def find_edge_step(E, element):
-    mask = np.abs(E - element.E) < 250  # eV
-    f2 = element.f2[mask]
-    ef2 = element.E[mask]
+    lenArr, dE = 0, 10
+    while lenArr < 2:
+        mask = np.abs(E - element.E) < (250 + dE)  # eV
+        f2 = element.f2[mask]
+        ef2 = element.E[mask]
+        lenArr = len(ef2)
     df2 = np.diff(f2)
     dSigma2 = 0
     f2jump = 0
@@ -148,7 +151,8 @@ def find_edge_step(E, element):
         ef2jump = ef2[iEdge+1]
         dSigma2 = f2jump * crossSection / ef2jump
         sigma2x = f2[iEdge+1] * crossSection / ef2jump
-    except IndexError:
+    except IndexError as e:
+        print(e)
         pass
     return dSigma2, f2jump, sigma2x
 
@@ -206,7 +210,7 @@ def calculate_powder(formulaList, E, muTd, area=None, rho=None,
         el.append(muTd / sumSigma2 * el[2] * el[3])  # jump
 
     if area:
-            return nu*1e3, mass, thickness, elementsDict
+        return nu*1e3, mass, thickness, elementsDict
     else:
         return thickness, elementsDict
 
@@ -256,7 +260,7 @@ def calculate_x(formulaList, E, muTd, Deltamud, deltamud=None,
 
 
 def test_formula():
-    tests = """\
+    tests = """
         H
         NaCl
         HO

XAFSmass/XAFSmassQt.py

@@ -23,7 +23,7 @@
 except ImportError:
     from matplotlib.backends import qt4_compat
     qt_compat = qt4_compat
-use_pyside = qt_compat.QT_API == qt_compat.QT_API_PYSIDE
+use_pyside = qt_compat.QT_API.startswith("PySide")
 if use_pyside:
     QtName = "PySide"
     import PySide
@@ -112,7 +112,7 @@ def __init__(self, parent=None, width=5, height=0.4):
         self.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Fixed)
         self.updateGeometry()
         fm = QtGui.QFontMetrics(self.font())
-        self.fontsize = int(fm.height()) / 1.25
+        self.fontsize = int(fm.height()) / 1.33
         self.setStyleSheet("background-color:transparent;")
 
     def update_formula(self, formula=None):
@@ -133,7 +133,7 @@ def __init__(self, parent=None, width=6, height=5):
         self.setParent(parent)
         self.updateGeometry()
         fm = QtGui.QFontMetrics(self.font())
-        self.fontsize = int(fm.height()) / 1.25
+        self.fontsize = int(fm.height()) / 1.33
 
     def plot(self, compound, E, table):
         self.axes.cla()
@@ -176,7 +176,7 @@ def __init__(self, parent, compound, E, table):
         pg = parent.frameGeometry()
         self.move(parent.x()+pg.width(), parent.y())
         pg = parent.geometry()
-        self.resize(pg.width()*1.5, pg.height())
+        self.resize(int(pg.width()*1.5), int(pg.height()))
         self.setWindowTitle("plots of f''")
         self.setWindowFlags(QtCore.Qt.Window)
         self.show()

XAFSmass/__init__.py

@@ -110,13 +110,13 @@
     offers the edge positions plus 50 eV. You are free to specify any energy
     within the range of the selected tabulation.
 
-A typical application is the calculation of the mass for a powder sample. The
-optimal *optical* sample thickness μd depends on the absorption levels selected
-for the ionization chambers (see below). Typically, μd is between 2 and 3 (e.g.
-for a 17.4% absorption level for the 1st chamber and a 50% level for the 2nd
-chamber, the optimal thickness is 2.42). However, if you get the absorption
-step more that 1.5 (reported by the drop-down list "absorptance step = "), it
-is recommended to reduce the sample mass to avoid the potential thickness
+The most typical application is the calculation of the mass of a powder sample.
+The optimal *optical* sample thickness μd depends on the absorption levels
+selected for the ionization chambers (see below). Typically, μd is between 2
+and 3 (e.g. for a 17.4% absorption level for the 1st chamber and a 50% level
+for the 2nd chamber, the optimal thickness is 2.42). However, if you get the
+absorption step > 1.5 (reported by the drop-down list "absorptance step = "),
+it is recommended to reduce the sample mass to avoid the potential thickness
 effect due to possible inhomogeneity in the wafer. If your sample is diluted
 and you get a very low absorption step, do not try to make the wafer thicker
 hoping that you will get better spectra -- you will not: the optimal thickness
@@ -195,12 +195,12 @@
 
 """
 __module__ = "XAFSmass"
-__versioninfo__ = (1, 3, 9)
+__versioninfo__ = (1, 4, 2)
 __version__ = '.'.join(map(str, __versioninfo__))
 __author__ = \
     "Konstantin Klementiev (MAX IV Laboratory), " +\
     "Roman Chernikov (Canadian Light Source)"
 __email__ = \
     "[email protected], [email protected]"
-__date__ = "09 Jul 2019"
+__date__ = "20 Feb 2023"
 __license__ = "MIT license"