*** empty log message ***

Cantera/src/spectra/DiatomicMolecule.h

@@ -0,0 +1,16 @@
+#ifndef CT_DIATOMIC_H
+#define CT_DIATOMIC_H
+
+#include "Nuclei.h"
+
+namespace CanteraSpectra {
+
+    class DiatomicMolecule {
+    public:
+        DiatomicMolecule(Nucleus n1, Nucleus n2, doublereal 
+        doublereal absorptionCrossSection(doublereal nu);
+    };
+}
+
+#endif
+

Cantera/src/spectra/Nuclei.h

@@ -0,0 +1,95 @@
+/**
+ * Provides class Nucleus
+ */
+
+#ifndef CT_NUCL_H
+#define CT_NUCL_H
+
+#include "ct_defs.h"
+ 
+namespace CanteraSpectra {
+
+    /**
+     * Represents atomic nuclei. These classes only provide minimal
+     * information, and are designed only to handle nuclear statistics
+     * effects on spectra.
+     * @ingroup spectroscopy
+     */
+    class Nucleus {
+    public:
+        Nucleus(std::string symbol,
+            int nP, int nN, doublereal spin) : m_np(nP), 
+                                               m_nn(nN), m_spin(spin),
+                                               m_sym(symbol) {}
+        virtual ~Nucleus() {}
+        int nProtons() { return m_np; }
+        int mNeutrons() { return m_nn; }
+        doublereal spin() { return m_spin; }
+        int multiplicity() { return 2*m_spin + 1; }
+        int atomicNumber() { return m_np; }
+        std::string symbol() { return m_sym; }
+        
+        bool operator==(Nucleus& b) {
+            if (m_np == b.m_np && m_nn == b.m_nn) return true;
+            else return false;
+        }
+
+        bool operator!=(Nucleus& b) {
+            return !(*this == b);
+        }
+
+        bool isBoson() { return (m_spin - floor(m_spin) < 0.001); }
+
+
+    protected:
+
+        int m_np;       //< Number of protons
+        int m_nn;       //< Number of electrons
+        doublereal m_spin;     //< Spin.
+        std::string m_sym;  //< Symbol.
+    };
+
+    inline Nucleus* HydrogenNucleus() {
+        return new Nucleus("H", 1, 0, 0.5);
+    }
+    inline Nucleus* DeuteriumNucleus() {
+        return new Nucleus("D", 1, 1, 1.0);
+    }
+    inline Nucleus* TritiumNucleus() {
+        return new Nucleus("T", 1, 2, 0.5);
+    }
+    inline Nucleus* He3Nucleus() {
+        return new Nucleus("He3", 2, 1, 0.5);
+    }
+    inline Nucleus* He4Nucleus() {
+        return new Nucleus("He3", 2, 2, 0.0);
+    }
+    inline Nucleus* C12nucleus() {
+        return new Nucleus("C12", 6, 6, 0.0); 
+    }
+    inline Nucleus* C13nucleus() {
+        return new Nucleus("C13", 6, 7, 0.5); 
+    }
+    inline Nucleus* N14nucleus() {
+        return new Nucleus("N14", 7, 7, 1.0); 
+    }
+    inline Nucleus* N15nucleus() {
+        return new Nucleus("N15", 7, 8, 0.5); 
+    }
+    inline Nucleus* O16nucleus() {
+        return new Nucleus("O16", 8, 8, 0.0); 
+    }
+    inline Nucleus* O17nucleus() {
+        return new Nucleus("O17", 8, 9, 2.5); 
+    }
+    inline Nucleus* O18nucleus() {
+        return new Nucleus("O18", 8, 10, 0.0); 
+    }
+    inline Nucleus* F19nucleus() {
+        return new Nucleus("F19", 9, 10, 0.5); 
+    }
+
+
+} // CanteraSpectra
+
+#endif

Cantera/src/spectra/spectralUtilities.cpp

@@ -0,0 +1,11 @@
+#include "spectralUtilities.h"
+#include "Nuclei.h"
+
+namespace CanteraSpectra {
+    
+    //Nucleus_syms = {"H":1, "D":2, "T":3, "He3":4, "He4":5,
+    //                                     "C12":6, "C13":7, "N14":8, "N15":9, 
+    //                                        "O16":10, "O17":11, "O18":12, "F19":13};
+}
+        
+            

Cantera/src/spectra/spectralUtilities.h

@@ -0,0 +1,11 @@
+#ifndef CT_SPEC_UTILS
+#define CT_SPEC_UTILS
+
+#include "Nuclei.h"
+
+namespace CanteraSpectra {
+    
+}
+
+
+#endif