From 2f197f0dc07aa60e01b194da3866bc2d23894fe4 Mon Sep 17 00:00:00 2001
From: Nicholas Malaya <nicholas.malaya@gmail.com>
Date: Tue, 7 Feb 2012 17:45:05 +0000
Subject: [PATCH] [cantera]: adding and updating spectra tests

---
 Cantera/cxx/include/spectra.h              |  4 +-
 configure.ac                               |  1 +
 test_problems/Makefile.am                  |  1 +
 test_problems/spectroscopy/Makefile.am     | 23 ++++++++++
 test_problems/spectroscopy/spectratest.cpp | 52 ++++++++++++++++++++--
 5 files changed, 76 insertions(+), 5 deletions(-)
 create mode 100644 test_problems/spectroscopy/Makefile.am

diff --git a/Cantera/cxx/include/spectra.h b/Cantera/cxx/include/spectra.h
index 58ccdac61..fa5adaab7 100644
--- a/Cantera/cxx/include/spectra.h
+++ b/Cantera/cxx/include/spectra.h
@@ -1,8 +1,8 @@
 #ifndef CT_SPECTRA_H_INCL
 #define CT_SECTRA_H_INCL
 
-#include "kernel/LineBroadener.h"
-#include "kernel/rotor.h"
+#include "LineBroadener.h"
+#include "rotor.h"
 //#include "kernel/AbsorptionLine.h"
 
 #endif
diff --git a/configure.ac b/configure.ac
index 86a196d57..663ceb582 100644
--- a/configure.ac
+++ b/configure.ac
@@ -106,6 +106,7 @@ AC_OUTPUT(Makefile                                                         \
                    test_problems/printUtilUnitTest/Makefile                \
                    test_problems/pureFluidTest/Makefile                    \
                    test_problems/silane_equil/Makefile                     \
+                   test_problems/spectroscopy/Makefile                     \
                    test_problems/cathermo/Makefile                         \
                    test_problems/cathermo/DH_graph_1/Makefile              \
                    test_problems/cathermo/DH_graph_acommon/Makefile        \
diff --git a/test_problems/Makefile.am b/test_problems/Makefile.am
index 408d9ad5d..557d589ae 100644
--- a/test_problems/Makefile.am
+++ b/test_problems/Makefile.am
@@ -6,6 +6,7 @@ SUBDIRS  = cathermo mixGasTransport ChemEquil_gri_matrix ChemEquil_gri_pairs
 SUBDIRS += ChemEquil_ionizedGas ChemEquil_red1 CpJump cxx_ex diamondSurf 
 SUBDIRS += diamondSurf_dupl fracCoeff multiGasTransport NASA9poly_test
 SUBDIRS += negATest printUtilUnitTest pureFluidTest silane_equil 
+SUBDIRS += spectroscopy
 
 
 # skipped:
diff --git a/test_problems/spectroscopy/Makefile.am b/test_problems/spectroscopy/Makefile.am
new file mode 100644
index 000000000..e6e24fc42
--- /dev/null
+++ b/test_problems/spectroscopy/Makefile.am
@@ -0,0 +1,23 @@
+cc_sources = spectratest.cpp
+
+INC                  = -I. -I$(top_builddir)/build/include/
+AM_CPPFLAGS          = $(INC)
+AM_CXXFLAGS          = $(AM_CPPFLAGS)
+
+LINK                 = -luser -loneD -lzeroD -lequil -lkinetics -ltransport -lthermo 
+LINK                += -lctnumerics -lctmath -ltpx -lctspectra -lconverters -lctbase -lcvode 
+LINK                += -lctlapack -lctblas -lctf2c -lctcxx -lm  -lctf2c -lstdc++
+AM_LDFLAGS           = -L$(top_builddir)/build/lib/ 
+LIBS                 =  $(LINK)
+
+bin_PROGRAMS         = spectroscopy
+library_includedir   = $(INC)
+
+#-----------------------
+# Cantera DH graph test
+#-----------------------
+
+spectroscopy_SOURCES = $(cc_sources)
+
+TESTS_ENVIRONMENT = 
+TESTS             = spectroscopy
diff --git a/test_problems/spectroscopy/spectratest.cpp b/test_problems/spectroscopy/spectratest.cpp
index 35790f660..9c453f43d 100644
--- a/test_problems/spectroscopy/spectratest.cpp
+++ b/test_problems/spectroscopy/spectratest.cpp
@@ -1,7 +1,16 @@
+/**
+ *  @file spectratest.cpp
+ *
+ *  $Author:  $
+ *  $Date: 2007/05/04 15:18:45 $
+ *  $Revision: 1.3 $
+ *
+ * nick adding more useful on 2/7/12
+ */
 
 #include "Cantera.h"
 #include "spectra.h"
-#include "kernel/Nuclei.h"
+#include "Nuclei.h"
 #include <iostream>
 using namespace std;
 using namespace CanteraSpectra;
@@ -13,6 +22,11 @@ int main() {
     if (*a == *b) {
         cout << "a and b and indistinguishable" << endl;
     }
+    else
+      {
+	cout << "\nwhy are a and b not indistinguishable?\n";
+	return 1;
+      }
 
     // test line broading classes
     double gam = 2.0e0; 
@@ -32,10 +46,42 @@ int main() {
         sumg += gaus->profile(nu)*dnu;
         sum += voig->profile(nu)*dnu;
         sumlor += lor->profile(nu)*dnu;
-        cout << nu << ", " << (*lor)(nu) << ", " << (*gaus)(nu) 
-             << ", " << (*voig)(nu) << endl;
+        //cout << nu << ", " << (*lor)(nu) << ", " << (*gaus)(nu) 
+        //     << ", " << (*voig)(nu) << endl;
     }
+
+    /* old output
     cout << "Voigt area = " << sum << endl;
     cout << "Gaussian area = " << sumg << endl;
     cout << "Lorentzian area = " << sumlor << endl;
+    */
+
+    // 'blessed' output:
+    // Voigt area = 0.99363
+    // Gaussian area = 1
+    // Lorentzian area = 0.993634
+
+    // guessing a sane tolerance
+    double TOL = .0001;
+
+    if(abs(sum-.99363) > TOL)
+      {
+	cout << "\nVOIGT AREA REGRESSION TEST FAILURE\n";
+	return 1;
+      }
+
+    if(abs(sumg-1.0) > TOL)
+      {
+	cout << "\nGAUSSIAN AREA REGRESSION TEST FAILURE\n";
+	return 1;
+      }
+    if(abs(sumlor-.993634) > TOL)
+      {
+	cout << "\nLORENTZIAN AREA REGRESSION TEST FAILURE\n";
+	return 1;
+      }
+
+      // steady as she goes
+      return 0;
+    
 }