From a520f782dbe10ec42db449c5a90ed44b917f004b Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Sun, 13 Aug 2017 16:59:20 -0400
Subject: [PATCH] [Thermo] Make PDSS_SSVol contstructible wihout XML

---
 include/cantera/thermo/PDSS_SSVol.h | 11 ++++++++++
 src/thermo/PDSS_SSVol.cpp           | 34 +++++++++++++++++++----------
 test/thermo/phaseConstructors.cpp   | 30 +++++++++++++++++++++++++
 3 files changed, 63 insertions(+), 12 deletions(-)

diff --git a/include/cantera/thermo/PDSS_SSVol.h b/include/cantera/thermo/PDSS_SSVol.h
index 396071037..62d9ab233 100644
--- a/include/cantera/thermo/PDSS_SSVol.h
+++ b/include/cantera/thermo/PDSS_SSVol.h
@@ -165,6 +165,17 @@ public:
     //! @{
 
     virtual void initThermo();
+
+    //! Set polynomial coefficients for the standard state molar volume as a
+    //! function of temperature. Cubic polynomial (4 coefficients). Leading
+    //! coefficient is the constant (temperature-independent) term [m^3/kmol].
+    void setVolumePolynomial(double* coeffs);
+
+    //! Set polynomial coefficients for the standard state density as a function
+    //! of temperature. Cubic polynomial (4 coefficients). Leading coefficient
+    //! is the constant (temperature-independent) term [kg/m^3].
+    void setDensityPolynomial(double* coeffs);
+
     virtual void setParametersFromXML(const XML_Node& speciesNode);
     //@}
 
diff --git a/src/thermo/PDSS_SSVol.cpp b/src/thermo/PDSS_SSVol.cpp
index 9a140fccb..bf719913b 100644
--- a/src/thermo/PDSS_SSVol.cpp
+++ b/src/thermo/PDSS_SSVol.cpp
@@ -32,20 +32,16 @@ void PDSS_SSVol::setParametersFromXML(const XML_Node& speciesNode)
                            "no standardState Node for species " + speciesNode.name());
     }
     std::string model = ss->attrib("model");
+    vector_fp coeffs;
+    getFloatArray(*ss, coeffs, true, "toSI", "volumeTemperaturePolynomial");
+    if (coeffs.size() != 4) {
+        throw CanteraError("PDSS_SSVol::setParametersFromXML",
+                           " Didn't get 4 density polynomial numbers for species " + speciesNode.name());
+    }
     if (model == "temperature_polynomial") {
-        volumeModel_ = SSVolume_Model::tpoly;
-        size_t num = getFloatArray(*ss, TCoeff_, true, "toSI", "volumeTemperaturePolynomial");
-        if (num != 4) {
-            throw CanteraError("PDSS_SSVol::constructPDSSXML",
-                               " Didn't get 4 density polynomial numbers for species " + speciesNode.name());
-        }
+        setVolumePolynomial(coeffs.data());
     } else if (model == "density_temperature_polynomial") {
-        volumeModel_ = SSVolume_Model::density_tpoly;
-        size_t num = getFloatArray(*ss, TCoeff_, true, "toSI", "densityTemperaturePolynomial");
-        if (num != 4) {
-            throw CanteraError("PDSS_SSVol::constructPDSSXML",
-                               " Didn't get 4 density polynomial numbers for species " + speciesNode.name());
-        }
+        setDensityPolynomial(coeffs.data());
     } else {
         throw CanteraError("PDSS_SSVol::constructPDSSXML",
                            "Unknown standardState model '{}'' for species '{}'",
@@ -53,6 +49,20 @@ void PDSS_SSVol::setParametersFromXML(const XML_Node& speciesNode)
     }
 }
 
+void PDSS_SSVol::setVolumePolynomial(double* coeffs) {
+    for (size_t i = 0; i < 4; i++) {
+        TCoeff_[i] = coeffs[i];
+    }
+    volumeModel_ = SSVolume_Model::tpoly;
+}
+
+void PDSS_SSVol::setDensityPolynomial(double* coeffs) {
+    for (size_t i = 0; i < 4; i++) {
+        TCoeff_[i] = coeffs[i];
+    }
+    volumeModel_ = SSVolume_Model::density_tpoly;
+}
+
 void PDSS_SSVol::initThermo()
 {
     PDSS::initThermo();
diff --git a/test/thermo/phaseConstructors.cpp b/test/thermo/phaseConstructors.cpp
index 1849ba73f..006b6e896 100644
--- a/test/thermo/phaseConstructors.cpp
+++ b/test/thermo/phaseConstructors.cpp
@@ -3,6 +3,7 @@
 #include "cantera/thermo/PDSSFactory.h"
 #include "cantera/thermo/PDSS_ConstVol.h"
 #include "cantera/thermo/PDSS_Water.h"
+#include "cantera/thermo/PDSS_SSVol.h"
 #include "cantera/thermo/FixedChemPotSSTP.h"
 #include "cantera/thermo/PureFluidPhase.h"
 #include "cantera/thermo/WaterSSTP.h"
@@ -719,4 +720,33 @@ TEST(HMWSoln, fromScratch_HKFT)
     }
 }
 
+TEST(PDSS_SSVol, fromScratch)
+{
+    // Regression test based on comparison with using XML input file
+    IdealSolnGasVPSS p;
+    p.addUndefinedElements();
+    double coeffs[] = {700.0, 26.3072, 30.4657, -69.1692, 44.1951, 0.0776,
+        -6.0337, 59.8106, 22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426,
+        62.8859};
+    auto sLi = make_shomate2_species("Li(L)", "Li:1", coeffs);
+    p.addSpecies(sLi);
+    p.setSolnMode();
+    p.setStandardConcentrationModel("unity");
+    std::unique_ptr<PDSS_SSVol> ss(new PDSS_SSVol());
+    double rho_coeffs[] = {536.504, -1.04279e-1, 3.84825e-6, -5.2853e-9};
+    ss->setDensityPolynomial(rho_coeffs);
+    p.installPDSS(0, std::move(ss));
+    p.initThermo();
+    p.setState_TP(300, OneAtm);
+    EXPECT_NEAR(p.density(), 505.42393940, 2e-8);
+    EXPECT_NEAR(p.gibbs_mole(), -7801634.1184443515, 2e-8);
+    p.setState_TP(400, 2*OneAtm);
+    EXPECT_NEAR(p.density(), 495.06986080, 2e-8);
+    EXPECT_NEAR(p.molarVolume(), 0.01402024350418708, 2e-12);
+    p.setState_TP(500, 2*OneAtm);
+    EXPECT_NEAR(p.density(), 484.66590, 2e-8);
+    EXPECT_NEAR(p.enthalpy_mass(), 1236522.9439646902, 2e-8);
+    EXPECT_NEAR(p.entropy_mole(), 49848.48843237689, 2e-8);
+}
+
 } // namespace Cantera