From be97b0e7ba6679803fa95dfe664f3345654beb53 Mon Sep 17 00:00:00 2001
From: Nicholas Malaya <nicholas.malaya@gmail.com>
Date: Fri, 17 Aug 2012 21:53:35 +0000
Subject: [PATCH] adding a new regression test

---
 test_problems/statmech/statmech_transport.cpp |   7 +-
 test_problems/statmech/test_stat_trans.xml    | 100 ++++++++++++++++++
 2 files changed, 106 insertions(+), 1 deletion(-)
 create mode 100644 test_problems/statmech/test_stat_trans.xml

diff --git a/test_problems/statmech/statmech_transport.cpp b/test_problems/statmech/statmech_transport.cpp
index ca9a4ae8f..22a11b240 100644
--- a/test_problems/statmech/statmech_transport.cpp
+++ b/test_problems/statmech/statmech_transport.cpp
@@ -33,10 +33,15 @@ int main(int argc, char** argv)
   try
     {
       int k;
-      IdealGasMix g("test_stat.xml");
+      IdealGasMix g("test_stat_trans.xml");
       int nsp = g.nSpecies();
       double pres = 1.0E5;
 
+      // init pecos transport
+      int log_level = 0;
+      Transport * tran = newTransportMgr("Pecos", &g, log_level=0);
+      PecosTransport * tranMix = dynamic_cast<PecosTransport *>(tran);
+
       vector_fp Xset(nsp, 0.0);
       Xset[0] =  0.5 ;
       Xset[1] =  0.5;
diff --git a/test_problems/statmech/test_stat_trans.xml b/test_problems/statmech/test_stat_trans.xml
new file mode 100644
index 000000000..91673d957
--- /dev/null
+++ b/test_problems/statmech/test_stat_trans.xml
@@ -0,0 +1,100 @@
+
+<?xml version="1.0"?>
+<ctml>
+  <validate reactions="yes" species="yes"/>
+                   
+ <!-- phase H    -->
+  <phase dim="3" id="example">
+    <elementArray datasrc="elements.xml">
+        O H C N Na
+    </elementArray>
+    <speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
+    <thermo model="IdealGas">
+      <density units="g/cm3">2.165</density>
+    </thermo>
+    <kinetics model="none"/>
+    <transport model="Pecos"/>
+  </phase>
+
+ <!-- species definitions     -->
+  <speciesData id="species_test">
+
+    <!-- species H   -->
+    <species name="H">
+      <atomArray> H:1 </atomArray>
+      <thermo>
+        <StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
+        </StatMech>
+      </thermo>
+      <density units="g/cm3">2.165</density>
+      <transport model="Pecos">
+	<string title="geometry">atom</string>
+        <LJ_welldepth units="K">80.000</LJ_welldepth>
+        <LJ_diameter units="A">2.750</LJ_diameter>
+        <dipoleMoment units="Debye">0.000</dipoleMoment>
+        <polarizability units="A3">0.000</polarizability>
+        <rotRelax>0.000</rotRelax>
+      </transport>
+    </species>
+
+    <!-- species O   -->
+    <species name="O">
+      <atomArray>O:1</atomArray>
+      <thermo>
+        <StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
+        </StatMech>
+      </thermo>
+      <density units="g/cm3">2.165</density>
+      <transport model="Pecos">
+	<string title="geometry">atom</string>
+        <LJ_welldepth units="K">80.000</LJ_welldepth>
+        <LJ_diameter units="A">2.750</LJ_diameter>
+        <dipoleMoment units="Debye">0.000</dipoleMoment>
+        <polarizability units="A3">0.000</polarizability>
+        <rotRelax>0.000</rotRelax>
+      </transport>
+    </species>
+
+    <!-- species N   -->
+    <species name="N">
+      <atomArray>N:1</atomArray>
+      <thermo>
+        <StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
+        </StatMech>
+      </thermo>
+      <density units="g/cm3">2.165</density>
+      <transport model="Pecos">
+	<string title="geometry">atom</string>
+        <LJ_welldepth units="K">80.000</LJ_welldepth>
+        <LJ_diameter units="A">2.750</LJ_diameter>
+        <dipoleMoment units="Debye">0.000</dipoleMoment>
+        <polarizability units="A3">0.000</polarizability>
+        <rotRelax>0.000</rotRelax>
+      </transport>
+    </species>
+
+    <!-- species NO2   -->
+    <species name="NO2">
+      <atomArray>O:2 N:1</atomArray>
+      <thermo>
+        <StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
+        </StatMech>
+        <StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
+        </StatMech>
+      </thermo>
+      <density units="g/cm3">2.165</density>
+
+      <transport model="Pecos">
+	<string title="geometry">atom</string>
+        <LJ_welldepth units="K">80.000</LJ_welldepth>
+        <LJ_diameter units="A">2.750</LJ_diameter>
+        <dipoleMoment units="Debye">0.000</dipoleMoment>
+        <polarizability units="A3">0.000</polarizability>
+        <rotRelax>0.000</rotRelax>
+      </transport>
+
+    </species>
+
+  </speciesData>
+
+</ctml>