Write energies in csv files for 3 phases (#74)

ORNL · Dec 6, 2024 · 43c1611 · 43c1611
1 parent 2b3cb08
commit 43c1611
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Showing 4 changed files with 24 additions and 58 deletions.
diff --git a/drivers/plotEnergyVsCompositionThreePhase.cc b/drivers/plotEnergyVsCompositionThreePhase.cc
@@ -44,7 +44,7 @@ int main(int argc, char* argv[])
     boost::optional<pt::ptree&> newton_db;
 
     const int npts = 100;
-    std::ofstream os("FvsC.dat", std::ios::out);
+    std::ofstream os("FvsC.csv", std::ios::out);
     std::cout << " Compute energies..." << std::endl;
 
     if (Thermo4PFM::checkSublattice(calphad_db))

diff --git a/src/CALPHADFreeEnergyFunctionsBinary3Ph2Sl.cc b/src/CALPHADFreeEnergyFunctionsBinary3Ph2Sl.cc
@@ -468,39 +468,21 @@ void CALPHADFreeEnergyFunctionsBinary3Ph2Sl::printEnergyVsComposition(
     const double temperature, std::ostream& os, const double cmin,
     const double cmax, const int npts)
 {
-    const double dc = (cmax - cmin) / (double)(npts - 1);
+    const double dc      = (cmax - cmin) / (double)(npts - 1);
+    const double phil[3] = { 1., 0., 0. };
+    const double phia[3] = { 0., 1., 0. };
+    const double phib[3] = { 0., 0., 1. };
 
-    os << "#phi0=1" << std::endl;
+    os << "c, fL, fA, fB" << std::endl;
     for (int i = 0; i < npts; i++)
     {
         const double conc = i * dc + cmin;
 
-        const double phi[3] = { 1., 0., 0. };
+        double el = fchem(phil, &conc, temperature);
+        double ea = fchem(phia, &conc, temperature);
+        double eb = fchem(phib, &conc, temperature);
 
-        double e = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
-    }
-    os << std::endl << std::endl;
-
-    os << "#phi1=1" << std::endl;
-    for (int i = 0; i < npts; i++)
-    {
-        const double conc = i * dc + cmin;
-
-        const double phi[3] = { 0., 1., 0. };
-        double e            = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
-    }
-    os << std::endl << std::endl;
-
-    os << "#phi2=1" << std::endl;
-    for (int i = 0; i < npts; i++)
-    {
-        const double conc = i * dc + cmin;
-
-        const double phi[3] = { 0., 0., 1. };
-        double e            = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
+        os << conc << ", " << el << ", " << ea << ", " << eb << std::endl;
     }
 }
 

diff --git a/src/CALPHADFreeEnergyFunctionsBinaryThreePhase.cc b/src/CALPHADFreeEnergyFunctionsBinaryThreePhase.cc
@@ -353,39 +353,21 @@ void CALPHADFreeEnergyFunctionsBinaryThreePhase::printEnergyVsComposition(
     const double temperature, std::ostream& os, const double cmin,
     const double cmax, const int npts)
 {
-    const double dc = (cmax - cmin) / (double)(npts - 1);
+    const double dc      = (cmax - cmin) / (double)(npts - 1);
+    const double phil[3] = { 1., 0., 0. };
+    const double phia[3] = { 0., 1., 0. };
+    const double phib[3] = { 0., 0., 1. };
 
-    os << "#phi0=1" << std::endl;
+    os << "c, fL, fA, fB" << std::endl;
     for (int i = 0; i < npts; i++)
     {
         const double conc = i * dc + cmin;
 
-        const double phi[3] = { 1., 0., 0. };
+        double el = fchem(phil, &conc, temperature);
+        double ea = fchem(phia, &conc, temperature);
+        double eb = fchem(phib, &conc, temperature);
 
-        double e = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
-    }
-    os << std::endl << std::endl;
-
-    os << "#phi1=1" << std::endl;
-    for (int i = 0; i < npts; i++)
-    {
-        const double conc = i * dc + cmin;
-
-        const double phi[3] = { 0., 1., 0. };
-        double e            = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
-    }
-    os << std::endl << std::endl;
-
-    os << "#phi2=1" << std::endl;
-    for (int i = 0; i < npts; i++)
-    {
-        const double conc = i * dc + cmin;
-
-        const double phi[3] = { 0., 0., 1. };
-        double e            = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
+        os << conc << ", " << el << ", " << ea << ", " << eb << std::endl;
     }
 }
 

diff --git a/utils/FvsCbinaryThreePhases.plt b/utils/FvsCbinaryThreePhases.plt
@@ -5,8 +5,10 @@ set size 0.7,0.7
 set output "FvsC.png"
 set xlabel "Composition"
 set ylabel "Energy (J/mol)"
+set datafile separator ","
+set key autotitle columnhead
 
-plot 'FvsC.dat' i 0 u 1:2 t 'phase 1' w lines lw 2, \
-     'FvsC.dat' i 1 u 1:2 t 'phase 2' w lines lw 2, \
-     'FvsC.dat' i 2 u 1:2 t 'phase 3' w lines lw 2
+plot 'FvsC.csv' u 1:2 t 'phase L' w lines lw 2, \
+     'FvsC.csv' u 1:3 t 'phase A' w lines lw 2, \
+     'FvsC.csv' u 1:4 t 'phase B' w lines lw 2