printing PMVs

2AUK · Oct 30, 2023 · 22da0e4 · 22da0e4
1 parent b2616a9
commit 22da0e4
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Showing 2 changed files with 27 additions and 25 deletions.
diff --git a/src/main.rs b/src/main.rs
@@ -88,30 +88,8 @@ fn main() -> Result<(), lexopt::Error> {
         &density,
         &grid.rgrid,
     );
-    // let td = TDDriver::new(solutions);
-    // println!(
-    //     "Isothermal Compressibility: {}",
-    //     td.isothermal_compressibility()
-    // );
-    // println!(
-    //     "Molecular KB theory PMV: {} (A^3)",
-    //     td.kb_partial_molar_volume()
-    // );
-    // println!(
-    //     "Molecular KB theory PMV: {} (cm^3 / mol)",
-    //     td.kb_partial_molar_volume() / 1e24 * 6.022e23
-    // );
-    // println!(
-    //     "RISM KB theory PMV: {} (A^3)",
-    //     td.rism_kb_partial_molar_volume()
-    // );
-    // println!(
-    //     "RISM KB theory PMV: {} (cm^3 / mol)",
-    //     td.rism_kb_partial_molar_volume() / 1e24 * 6.022e23
-    // );
-    // println!(
-    //     "Dimensionless Molecular KB theory PMV: {} (A^3)",
-    //     td.dimensionless_partial_molar_volume()
-    // );
+    let td = TDDriver::new(solutions);
+    td.print_thermo();
+
     Ok(())
 }
diff --git a/src/thermo.rs b/src/thermo.rs
@@ -33,6 +33,7 @@ impl SFEs {
         println!("HNC: {}", Self::integrate(hnc_sfed, dr));
         println!("KH: {}", Self::integrate(kh_sfed, dr));
         println!("GF: {}", Self::integrate(gf_sfed, dr));
+
         SFEs {
             hypernettedchain: 0.0,
             kovalenko_hirata: 0.0,
@@ -74,6 +75,29 @@ impl TDDriver {
         TDDriver { solutions }
     }
 
+    pub fn print_thermo(&self) {
+        println!(
+            "Isothermal Compressibility: {}",
+            self.isothermal_compressibility()
+        );
+        println!(
+            "Molecular KB theory PMV: {} (A^3)",
+            self.kb_partial_molar_volume()
+        );
+        println!(
+            "Molecular KB theory PMV: {} (cm^3 / mol)",
+            self.kb_partial_molar_volume() / 1e24 * 6.022e23
+        );
+        println!(
+            "RISM KB theory PMV: {} (A^3)",
+            self.rism_kb_partial_molar_volume()
+        );
+        println!(
+            "RISM KB theory PMV: {} (cm^3 / mol)",
+            self.rism_kb_partial_molar_volume() / 1e24 * 6.022e23
+        );
+    }
+
     fn isothermal_compressibility(&self) -> f64 {
         let vv = &self.solutions.vv;
         let grid = Grid::new(vv.data_config.npts, vv.data_config.radius);