added LineBroadener

Cantera/src/spectra/LineBroadener.cpp

@@ -0,0 +1,52 @@
+#include "ct_defs.h"
+#include "LineBroadener.h"
+
+using namespace std;
+
+namespace Cantera {
+
+    doublereal to_wavenumbers(doublereal freq) {
+        return freq/(100.0*lightSpeed);
+    }
+
+    doublereal from_wavenumbers(doublereal omega) {
+        return omega*(100.0*lightSpeed);
+    }
+
+    Lorentzian::Lorentzian(doublereal FWHM) {
+        m_hwhm = 0.5*FWHM;
+        m_hwhm2 = m_hwhm*m_hwhm;
+    }
+
+    doublereal Lorentzian::profile(doublereal deltaFreq) {
+        return (1.0/Pi) *m_hwhm/(deltaFreq*deltaFreq + m_hwhm2);
+    }
+        
+    doublereal Lorentzian::cumulative(doublereal deltaFreq) {
+        return (1.0/Pi) * atan(deltaFreq/m_hwhm) + 0.5;
+    }
+
+    doublereal Lorentzian::width() {
+        return 2.0*m_hwhm;
+    }
+
+    Gaussian::Gaussian(doublereal FWHM) {
+        m_width = FWHM;
+        m_sigma = 0.5*FWHM / sqrt(2.0 * log(2.0));
+        m_sigma2 = m_sigma*m_sigma;
+    }
+
+    doublereal Gaussian::profile(doublereal deltaFreq) {
+        return 1.0/(m_sigma*SqrtTwo*SqrtPi) * 
+            exp(-deltaFreq*deltaFreq/(2.0*m_sigma2));
+    }
+        
+    doublereal Gaussian::cumulative(doublereal deltaFreq) {
+        return 0.5*(1.0 + erf(deltaFreq/(m_sigma*SqrtTwo)));
+    }
+
+    doublereal Gaussian::width() {
+        return m_width;
+    }
+
+}

Cantera/src/spectra/LineBroadener.h

@@ -0,0 +1,61 @@
+#include "ct_defs.h"
+#include "ctexceptions.h"
+
+namespace Cantera {
+
+    class LineBroadener {
+
+    public:        
+
+        LineBroadener() {}
+
+        virtual ~LineBroadener() {}
+
+        /**
+         * the line shape profile, as a function of distance from line
+         * center. This function must have total area = 1.0.
+         */
+        virtual doublereal profile(doublereal deltaFreq) {
+            throw CanteraError("LineBroadener::profile",
+                "base class method called!");
+        }
+
+        /**
+         * The cumulative profile, defined as
+         * \f[
+         * C(\Delta \nu) = \int_{-\infty}^{\Delta \nu} P(x) dx         
+         * \f]
+         */
+        virtual doublereal cumulative(doublereal deltaFreq) {
+            throw CanteraError("LineBroadener::cumulative",
+                "base class method called!");
+        }
+
+    };
+
+    class Lorentzian : public LineBroadener {
+    public:
+        Lorentzian(doublereal FWHM);
+        virtual doublereal profile(doublereal deltaFreq);
+        virtual doublereal cumulative(doublereal deltaFreq);
+        virtual double width();
+
+    protected:
+        doublereal m_hwhm;
+        doublereal m_hwhm2;
+    };
+
+    class Gaussian : public LineBroadener {
+    public:
+        Gaussian(doublereal FWHM);
+        virtual doublereal profile(doublereal deltaFreq);
+        virtual doublereal cumulative(doublereal deltaFreq);
+        virtual doublereal width();
+
+    protected:
+        doublereal m_sigma;
+        doublereal m_sigma2;
+        doublereal m_width;
+    };
+
+}

Cantera/src/spectra/rotor.cpp

@@ -54,7 +54,7 @@ namespace Cantera {
      * is returned. Otherwise, it is computed as a sum
      * \f[
      * z = \sum_{J=0}^{J_{max} (2J + 1) \exp(-E(J)/kT)
-     * \]
+     * \f]
      */
     doublereal Rotor::partitionFunction(doublereal T, int cutoff) {
         int j = 0;