From 705d934080b21b1d97190500a48f4c92b3dd2db6 Mon Sep 17 00:00:00 2001
From: Harry Moffat <hkmoffa@sandia.gov>
Date: Sun, 20 May 2007 22:21:07 +0000
Subject: [PATCH] Added a Check between the input charge and the composition of
 the "E" element. At this point there doesn't seem to be a reason to let
 meaning of the definition of charge() and the elemental composition of E in
 each species to diverge.

---
 Cantera/src/thermo/Constituents.cpp         | 13 +++++++++++++
 Cantera/src/thermo/SpeciesThermoFactory.cpp | 10 +++++-----
 Cantera/src/thermo/WaterPDSS.cpp            |  6 ++++--
 Cantera/src/thermo/phasereport.cpp          |  2 --
 4 files changed, 22 insertions(+), 9 deletions(-)

diff --git a/Cantera/src/thermo/Constituents.cpp b/Cantera/src/thermo/Constituents.cpp
index 28301a6db..36d48ab2f 100755
--- a/Cantera/src/thermo/Constituents.cpp
+++ b/Cantera/src/thermo/Constituents.cpp
@@ -294,6 +294,19 @@ namespace Cantera {
       double wt = 0.0;
       int m_mm = m_Elements->nElements();
       const vector_fp &aw = m_Elements->atomicWeights();
+      if (charge != 0.0) {
+        int eindex = m_Elements->elementIndex("E");
+        if (eindex >= 0) {
+          doublereal ecomp = comp[eindex];
+          if (fabs (charge + ecomp) > 0.001) {
+            throw CanteraError("Constituents::addSpecies",
+                              "Input charge and element E compositions differ for species " + name);
+          }
+        } else {
+          throw CanteraError("Constituents::addSpecies",
+                             "Input charge and element E compositions differ for species " + name);
+        }
+      }
       for (int m = 0; m < m_mm; m++) {
 	m_speciesComp.push_back(comp[m]);
 	wt += comp[m] * aw[m];
diff --git a/Cantera/src/thermo/SpeciesThermoFactory.cpp b/Cantera/src/thermo/SpeciesThermoFactory.cpp
index 25279635e..abd22e950 100755
--- a/Cantera/src/thermo/SpeciesThermoFactory.cpp
+++ b/Cantera/src/thermo/SpeciesThermoFactory.cpp
@@ -394,7 +394,7 @@ namespace Cantera {
             getFloatArray(f0.child("floatArray"), c1, false);
         }
         else {
-            throw CanteraError("installShomateThermo",
+            throw CanteraError("installShomateThermoFromXML",
                    "non-continuous temperature ranges.");
         }
         array_fp c(15);
@@ -443,7 +443,7 @@ namespace Cantera {
      * before processing. Throw an error if not there.
      */
     if (!(s.hasChild("thermo"))) {
-      throw UnknownSpeciesThermoModel("installSpecies", 
+      throw UnknownSpeciesThermoModel("installThermoForSpecies", 
                       s["name"], "<nonexistent>");
     }
     const XML_Node& thermo = s.child("thermo");
@@ -464,7 +464,7 @@ namespace Cantera {
           installMu0ThermoFromXML(s["name"], spthermo, k, f);
         }
             else {
-                throw UnknownSpeciesThermoModel("installSpecies", 
+                throw UnknownSpeciesThermoModel("installThermoForSpecies", 
                         s["name"], f->name());
             }
     }
@@ -478,13 +478,13 @@ namespace Cantera {
                 installShomateThermoFromXML(s["name"], spthermo, k, f0, f1);
             } 
             else {
-                throw UnknownSpeciesThermoModel("installSpecies", s["name"], 
+                throw UnknownSpeciesThermoModel("installThermoForSpecies", s["name"], 
                         f0->name() + " and "
                         + f1->name());
             }
     }
     else {
-        throw UnknownSpeciesThermoModel("installSpecies", s["name"], 
+        throw UnknownSpeciesThermoModel("installThermoForSpecies", s["name"], 
                         "multiple");
     }
     }
diff --git a/Cantera/src/thermo/WaterPDSS.cpp b/Cantera/src/thermo/WaterPDSS.cpp
index 628d408b0..7c886848b 100644
--- a/Cantera/src/thermo/WaterPDSS.cpp
+++ b/Cantera/src/thermo/WaterPDSS.cpp
@@ -351,8 +351,10 @@ namespace Cantera {
 #endif
     doublereal dd = m_sub->density(T, p, waterState, dens);
     if (dd <= 0.0) {
-      printf("throw an error\n");
-      throw CanteraError("WaterPDSS:pressure", "Failed to set water state");
+      std::string stateString = "T = " +
+	fp2str(T) + " K and p = " + fp2str(p) + " Pa";
+      throw CanteraError("WaterPDSS:setPressure()", 
+			 "Failed to set water SS state: " + stateString);
     }
     m_dens = dd;
   }
diff --git a/Cantera/src/thermo/phasereport.cpp b/Cantera/src/thermo/phasereport.cpp
index 8d746d0f7..a944313ac 100644
--- a/Cantera/src/thermo/phasereport.cpp
+++ b/Cantera/src/thermo/phasereport.cpp
@@ -18,8 +18,6 @@ namespace Cantera {
      * Format a summary of the mixture state for output.
      */           
     string report(const ThermoPhase& th, bool show_thermo) {
-        cout << "in report... " << th.name() << endl;
-        cout << "nSpecies = " << th.nSpecies() << endl;
         char p[200];
         string s = "";
         try {