minplascalc 1.0.2__tar.gz → 1.1.0__tar.gz

{minplascalc-1.0.2 → minplascalc-1.1.0}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.4
+Metadata-Version: 2.5
 Name: minplascalc
-Version: 1.0.2
+Version: 1.1.0
 Summary: A simple set of tools for doing calculations of thermal plasma compositions relevant to metallurgical problems using Python 3
 Project-URL: Homepage, https://github.com/quinnreynolds/minplascalc
 Author-email: Quinn Reynolds <quinnr@mintek.co.za>

{minplascalc-1.0.2 → minplascalc-1.1.0}/minplascalc/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "1.0.2"
+__version__ = "1.1.0"
 
 from . import mixture, parsers, species
 

{minplascalc-1.0.2 → minplascalc-1.1.0}/minplascalc/functions_radiation.py

@@ -104,7 +104,8 @@ def total_emission_coefficient(mix: "LTE") -> float:
     coefficient (NEC).
     """
     # Calculate the number densities of species in the mixture.
-    nd = mix.calculate_composition()
+    state = mix._equilibrium_state()
+    nd = state.number_densities
 
     # Initialize the total emission coefficient.
     total_emission_coefficient = 0.0
@@ -112,26 +113,27 @@ def total_emission_coefficient(mix: "LTE") -> float:
     # Calculate the pre-constant of the emission line.
     line_pre_constant = u.h * u.c / (4 * u.pi)
 
-    # Iterate over species and their number densities
-    for nv, species in zip(nd[:-1], mix.species[:-1]):
+    beta = 1 / (u.k_b * mix.T)  # Inverse temperature, in J^-1.
+
+    # Iterate over species and their number densities (excluding electrons)
+    ndloc, sploc = mix._get_species_for_iteration(nd)
+    for nv, species in zip(ndloc, sploc):
+        # Wavelength, g*A and upper state energy for every line at once.
+        wavelength, gA, Ek = species._emission_line_columns
+        if wavelength.size == 0:
+            continue
+
         # Calculate the internal partition function of the species at the given
         # temperature.
         Qi = species.internal_partition_function(mix.T, 0)
 
-        # Iterate over emission lines of the species.
-        for emission_line in species.emission_lines:
-            # Extract wavelength, Einstein coefficient, and lower state energy
-            # of the emission line.
-            wavele, gA, Ek = emission_line
-            # Calculate the contribution of this emission line to the total
-            # emission coefficient.
-            total_emission_coefficient += (
-                line_pre_constant
-                * nv
-                * gA
-                * numpy.exp(-Ek / (u.k_b * mix.T))
-                / (Qi * wavele)
-            )
+        # Sum the contributions of this species' emission lines.
+        total_emission_coefficient += (
+            line_pre_constant
+            * nv
+            / Qi
+            * (gA / wavelength @ numpy.exp(-beta * Ek))
+        )
 
     # Return the total emission coefficient.
     return total_emission_coefficient