made PMV density private

Gearing up for release, made the PMV density method private until confirmed working
2AUK · Nov 7, 2023 · 8cdee94 · 8cdee94
1 parent 21d1c29
commit 8cdee94
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Showing 4 changed files with 53 additions and 22 deletions.
diff --git a/cSPCE_XRISM_methane.td b/cSPCE_XRISM_methane.td
@@ -0,0 +1,15 @@
+Thermodynamics:
+	Temperature:                  298 K
+	Total Density:                0.03334 (1/A^3)
+	Isothermal Compressibility:   2.8463004387886266
+	Pressure:                     0.11471833387699402
+	Molecular KB PMV:             46.165832464842346 A^3
+	                              27.801064310328062 cm^3/mol
+	RISM KB PMV:                  24.537378650848414 A^3
+	                              14.776409423540915 cm^3/mol
+Solvation Free Energies (kcal/mol):
+	HNC:                          4.5412608811536845
+	KH:                           3.95018245073662
+	GF:                           0.9976563903001927
+	PW:                           1.049303521801797
+	PC+:                          2.8148871965342535
diff --git a/cSPCE_XRISM_methane_bin.td b/cSPCE_XRISM_methane_bin.td
@@ -2,14 +2,15 @@ Thermodynamics:
 	Temperature:                  298 K
 	Total Density:                0.03334 (1/A^3)
 	Isothermal Compressibility:   2.0551008211240576
-	Pressure:                     0.1301482933204075
-	Molecular KB PMV:             36.26842490181737 A^3
-	                              21.84084547587442 cm^3/mol
-	RISM KB PMV:                  20.928795633108077 A^3
-	                              12.603320730257684 cm^3/mol
+	Pressure:                     0.13014829345466444
+	Molecular KB PMV:             36.26842491276564 A^3
+	                              21.84084548246747 cm^3/mol
+	RISM KB PMV:                  20.92879566105751 A^3
+	                              12.603320747088834 cm^3/mol
 Solvation Free Energies (kcal/mol):
-	HNC:                          5.305707342467774
-	KH:                           4.735545964473704
-	GF:                           1.8391241355373364
-	PW:                           1.899593828698622
-	PC+:                          2.723847032900614
+	HNC:                          5.305709067465914
+	KH:                           4.735547689322212
+	GF:                           1.8391258550414786
+	PW:                           1.8983067960707345
+	PC+:                          2.7238470393480205
+	PW - PC+                      -0.825540243277286
diff --git a/src/io/writer.rs b/src/io/writer.rs
@@ -128,7 +128,7 @@ impl<'a> RISMWriter<'a> {
             "KH".to_string(),
             "GF".to_string(),
             "PW".to_string(),
-            "PMV".to_string(),
+            //"PMV".to_string(),
         ];
         wtr.write_record(header.as_slice())?;
         let densities = self.thermo.sfed.as_ref().unwrap();
@@ -139,7 +139,7 @@ impl<'a> RISMWriter<'a> {
                 densities.kovalenko_hirata[[i]].to_string(),
                 densities.gaussian_fluctuations[[i]].to_string(),
                 densities.partial_wave[[i]].to_string(),
-                densities.partial_molar_volume[[i]].to_string(),
+                //densities.partial_molar_volume[[i]].to_string(),
             ];
             wtr.write_record(data.as_slice())?;
         }

diff --git a/src/thermodynamics/thermo.rs b/src/thermodynamics/thermo.rs
@@ -39,12 +39,14 @@ impl std::fmt::Display for SFEs {
 \tKH:                           {}
 \tGF:                           {}
 \tPW:                           {}
-\tPC+:                          {}",
+\tPC+:                          {}
+\tPW - PC+                      {}",
             self.hypernettedchain,
             self.kovalenko_hirata,
             self.gaussian_fluctuations,
             self.partial_wave,
-            self.pc_plus
+            self.pc_plus,
+            self.partial_wave - self.pc_plus,
         )
     }
 }
@@ -54,7 +56,7 @@ pub struct Densities {
     pub kovalenko_hirata: Array1<f64>,
     pub gaussian_fluctuations: Array1<f64>,
     pub partial_wave: Array1<f64>,
-    pub partial_molar_volume: Array1<f64>,
+    partial_molar_volume: Array1<f64>,
 }
 
 impl Densities {
@@ -192,12 +194,26 @@ impl<'a> TDDriver<'a> {
                 let pressure = self.pressure();
                 let sfe = SFEs::new(&sfed, pressure, rism_kb_pmv, grid.dr);
                 let temperature = self.solutions.config.data_config.temp;
-
-                println!(
-                    "1: {}\n2: {}",
-                    SFEs::integrate(&self.rism_kb_partial_molar_volume_density(), grid.dr),
-                    SFEs::integrate(&self.rism_kb_partial_molar_volume_density_2(), grid.dr)
-                );
+                //
+                // println!(
+                //     "1: {}\n2: {}\n3: {}\n4: {}",
+                //     SFEs::integrate(&self.rism_kb_partial_molar_volume_density(), grid.dr),
+                //     SFEs::integrate(&self.rism_kb_partial_molar_volume_density_2(), grid.dr),
+                //     SFEs::integrate(
+                //         &(&self.rism_kb_partial_molar_volume_density()
+                //             - self.isothermal_compressibility()),
+                //         grid.dr
+                //     ) + self.isothermal_compressibility(),
+                //     SFEs::integrate(
+                //         &(&self.rism_kb_partial_molar_volume_density_2()
+                //             - self.isothermal_compressibility_density()),
+                //         grid.dr
+                //     ) + SFEs::integrate(
+                //         &(&self.isothermal_compressibility_density()
+                //             - (1.0 / self.total_density())),
+                //         grid.dr
+                //     ) + (1.0 / self.total_density()),
+                // );
 
                 Thermodynamics {
                     temperature,
@@ -396,7 +412,6 @@ fn hnc_functional_impl(
     //let r = r.slice(s![.., NewAxis, NewAxis]).to_owned();
     let mut r = r.broadcast((1, 1, r.len())).unwrap();
     r.swap_axes(0, 2);
-    println!("density: {:?}", density);
     Zip::from(_out.outer_iter_mut())
         .and(tr.outer_iter())
         .and(cr.outer_iter())