Merge pull request #7 from molshape/using-casregnum

Update v1.3.0

src/Elements.py → src/elements.py

@@ -17,8 +17,8 @@
 For radioactive elements the isotope with the longest half-life is quoted as an integer.
 '''
 
-def AtomicWeight(strElement):
-	dictAtomicWeightTable = {
+def atomic_weight(element):
+	atomic_weight_table = {
 	"H":    1.008,
 	"He":   4.002602,
 	"Li":   6.94,
@@ -139,14 +139,14 @@ def AtomicWeight(strElement):
 	"Og": 294
 	}
 	# return atomic weight of the element symbol passed to the function, False if element symbol does not exist
-	return float(dictAtomicWeightTable[strElement]) if strElement in dictAtomicWeightTable else False
+	return float(atomic_weight_table[element]) if element in atomic_weight_table else False
 
-def RadioactiveElement(strElement):
-	lstRadioactiveElements = [
+def radioactive_element(element):
+	radioactive_elements = [
 		"Tc",
 		"Po", "At", "Rn",
 		"Fr", "Ra", "Pm", "Ac", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og",
 		"Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"
 	]
 	# element is in the list of radioactive elements => True else False
-	return True if strElement in lstRadioactiveElements else False
+	return element in radioactive_elements

tests/example1.py

@@ -0,0 +1,63 @@
+from chemformula import ChemFormula
+
+tetraamminecoppersulfate = ChemFormula("[Cu(NH3)4]SO4.H2O")
+ethylcinnamate = ChemFormula("(C6H5)CHCHCOOC2H5")
+uranophane = ChemFormula("Ca(UO2)2(SiO3OH)2(H2O)5", name = "Uranophane")
+
+print("\n--- Formula Depictions of Tetraamminecopper(II)-sulfate ---")
+print(f" Formula:       {tetraamminecoppersulfate.formula}")
+print(f" Original:      {tetraamminecoppersulfate}")
+print(f" Charged:       {tetraamminecoppersulfate.charged}")
+print(f" Charge (int):  {tetraamminecoppersulfate.charge}")
+print(f" LaTeX:         {tetraamminecoppersulfate.latex}")
+print(f" HTML:          {tetraamminecoppersulfate.html}")
+print(f" Custom format: {tetraamminecoppersulfate.format_formula('--> ', '', '', '_<', '>', ' <--', '', '', ' * ')}")
+print(f" Sum formula:   {tetraamminecoppersulfate.sum_formula}")
+print(f" Hill formula:  {tetraamminecoppersulfate.hill_formula}")
+
+print("\n--- Formula Weights Calculations with Ethyl Cinnamate ---")
+print(f" The formula weight of ethyl cinnamate is {ethylcinnamate.formula_weight:.2f} g/mol.")
+Mole = 1.4
+print(f" {Mole:.1f} mol of ethyl cinnamate weight {Mole * ethylcinnamate.formula_weight:.1f} g.")
+Mass = 24
+print(f" {Mass:.1f} g of ethyl cinnamate corresponds to {Mass/ethylcinnamate.formula_weight * 1000:.1f} mmol.")
+print(" The elemental composition of ethyl cinnamate is as follows:")
+for stringElementSymbol, floatElementFraction in ethylcinnamate.mass_fraction.items():
+	print(f"   {stringElementSymbol:<2}: {floatElementFraction * 100:>5.2f} %")
+
+print("\n--- Is Uranophane Radioactive and Charged? ---")
+print(f" Yes, {uranophane.name} is radioactive.") if uranophane.radioactive else print(f" No, {uranophane.name} is not radioactive.")
+print(f" Yes, {uranophane.name} is charged.") if uranophane.charged else print(f" No, {uranophane.name} is not charged.")
+
+print("\n--- Accessing Single Elements through FormulaObject.Element[\'Element_Symbol\'] ---")
+print(f" Cupric sulfate contains {tetraamminecoppersulfate.element['N']} nitrogen atoms.\n")
+
+### OUTPUT:
+#
+# --- Formula Depictions of Tetraamminecopper(II)-sulfate ---
+#  Formula:       [Cu(NH3)4]SO4.H2O
+#  Original:      [Cu(NH3)4]SO4.H2O
+#  Charged:       False
+#  Charge (int):  0
+#  LaTeX:         \[\textnormal{Cu}\(\textnormal{N}\textnormal{H}_{3}\)_{4}\]\textnormal{S}\textnormal{O}_{4}\cdot\textnormal{H}_{2}\textnormal{O}
+#  HTML:          <span class='ChemFormula'>[Cu(NH<sub>3</sub>)<sub>4</sub>]SO<sub>4</sub>&sdot;H<sub>2</sub>O</span>
+#  Custom format: --> [Cu(NH_<3>)_<4>]SO_<4> * H_<2>O <--
+#  Sum formula:   CuN4H14SO5
+#  Hill formula:  CuH14N4O5S
+#
+# --- Formula Weights Calculations with Ethyl Cinnamate ---
+#  The formula weight of ethyl cinnamate is 176.21 g/mol.
+#  1.4 mol of ethyl cinnamate weight 246.7 g.
+#  24.0 g of ethyl cinnamate corresponds to 136.2 mmol.
+#  The elemental composition of ethyl cinnamate is as follows:
+#    C : 74.98 %
+#    H :  6.86 %
+#    O : 18.16 %
+#
+# --- Is Uranophane Radioactive and Charged? ---
+#  Yes, Uranophane is radioactive.
+#  No, Uranophane is not charged.
+#
+# --- Accessing Single Elements through FormulaObject.Element['Element_Symbol'] ---
+#  Cupric sulfate contains 4 nitrogen atoms.
+#