thermolib 0.7.6__tar.gz → 0.8.0__tar.gz

thermolib-0.8.0/Cargo.lock

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{thermolib-0.7.6 → thermolib-0.8.0}/Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "thermolib"
-version = "0.7.6"
+version = "0.8.0"
 edition = "2021"
 license = "MIT"
 description = "An open-source library for the calculation of fluid properties"
@@ -11,7 +11,6 @@ repository = "https://github.com/shaw-yu2020/thermolib"
 [dependencies]
 anyhow = "1.0"
 thiserror = "1.0"
-eframe = "0.27.2"
 serde_json = "1.0.110"
 
 [dependencies.serde]

{thermolib-0.7.6 → thermolib-0.8.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: thermolib
-Version: 0.7.6
+Version: 0.8.0
 License-File: LICENSE
 Summary: An open-source library for the calculation of fluid properties
 License: MIT

{thermolib-0.7.6 → thermolib-0.8.0}/src/helmholtz/alpha.rs

@@ -3,6 +3,7 @@ use super::{HelmholtzErr, Phase};
 use super::{IdealHelmholtz, ResidualHelmholtz};
 use super::{PsEqn, RholEqn, RhovEqn};
 use anyhow::anyhow;
+#[cfg(feature = "with_pyo3")]
 use pyo3::{pyclass, pymethods};
 use serde::{Deserialize, Serialize};
 /// Helmholtz EOS
@@ -26,7 +27,7 @@ use serde::{Deserialize, Serialize};
 ///     assert_eq!(96.51, (SO2.s().unwrap() * 1e2).round() / 1e2);
 /// }
 /// ```
-#[pyclass]
+#[cfg_attr(feature = "with_pyo3", pyclass)]
 #[derive(Debug, Deserialize, Serialize)]
 #[allow(non_snake_case)]
 pub struct Helmholtz {
@@ -44,6 +45,35 @@ pub struct Helmholtz {
     #[serde(skip, default)]
     phase: Phase,
 }
+impl Helmholtz {
+    /// read helmholtz equation of state from fluid.json file
+    pub fn read_json(path: &str) -> anyhow::Result<Helmholtz> {
+        let mut file_json: Option<std::fs::File>;
+        file_json = match std::fs::File::open(std::path::Path::new(path)) {
+            Ok(file) => Some(file),
+            Err(_) => None,
+        };
+        if file_json.is_none() {
+            file_json = match std::fs::File::open(
+                std::path::Path::new(env!("CARGO_MANIFEST_DIR"))
+                    .join("res")
+                    .join(path),
+            ) {
+                Ok(file) => Some(file),
+                Err(_) => None,
+            };
+        };
+        let mut file_json = file_json.ok_or(anyhow!(HelmholtzErr::NoJson))?;
+        let mut str_json = String::new();
+        let _ = std::io::Read::read_to_string(&mut file_json, &mut str_json);
+        let eos: Option<Helmholtz> = match serde_json::from_str(&str_json) {
+            Ok(eos) => Some(eos),
+            Err(_) => None,
+        };
+        let eos = eos.ok_or(anyhow!(HelmholtzErr::NoHelmholtz))?;
+        Ok(eos)
+    }
+}
 #[allow(non_snake_case)]
 impl Helmholtz {
     fn calc_p(&self, T: f64, rho: f64) -> f64 {
@@ -119,36 +149,13 @@ impl Helmholtz {
             / delta
     }
 }
-#[pymethods]
+#[cfg_attr(feature = "with_pyo3", pymethods)]
 #[allow(non_snake_case)]
 impl Helmholtz {
-    /// read helmholtz equation of state from fluid.json file
+    #[cfg(feature = "with_pyo3")]
     #[new]
-    pub fn read_json(path: &str) -> anyhow::Result<Helmholtz> {
-        let mut file_json: Option<std::fs::File>;
-        file_json = match std::fs::File::open(std::path::Path::new(path)) {
-            Ok(file) => Some(file),
-            Err(_) => None,
-        };
-        if file_json.is_none() {
-            file_json = match std::fs::File::open(
-                std::path::Path::new(env!("CARGO_MANIFEST_DIR"))
-                    .join("res")
-                    .join(path),
-            ) {
-                Ok(file) => Some(file),
-                Err(_) => None,
-            };
-        };
-        let mut file_json = file_json.ok_or(anyhow!(HelmholtzErr::NoJson))?;
-        let mut str_json = String::new();
-        let _ = std::io::Read::read_to_string(&mut file_json, &mut str_json);
-        let eos: Option<Helmholtz> = match serde_json::from_str(&str_json) {
-            Ok(eos) => Some(eos),
-            Err(_) => None,
-        };
-        let eos = eos.ok_or(anyhow!(HelmholtzErr::NoHelmholtz))?;
-        Ok(eos)
+    pub fn new_py(path: &str) -> anyhow::Result<Helmholtz> {
+        Self::read_json(path)
     }
     pub fn set_molar_unit(&mut self) {
         if self.R > 10.0 {

thermolib-0.8.0/src/ideal_gas.rs

@@ -0,0 +1,56 @@
+#[cfg(feature = "with_pyo3")]
+use pyo3::{pyclass, pymethods};
+#[cfg_attr(feature = "with_pyo3", pyclass)]
+pub struct IdealGas {
+    c: f64,
+    v: Vec<f64>,
+}
+impl IdealGas {
+    pub fn new_fluid() -> Self {
+        Self {
+            c: 1.5, // Translation contribution = 1.5
+            v: Vec::new(),
+        }
+    }
+}
+#[cfg_attr(feature = "with_pyo3", pymethods)]
+#[allow(non_snake_case)]
+impl IdealGas {
+    #[cfg(feature = "with_pyo3")]
+    #[new]
+    pub fn new_py() -> Self {
+        Self::new_fluid()
+    }
+    pub fn set_linear_molecule(&mut self) {
+        // Translation contribution = 1.5
+        // Rotation contribution = 1.0
+        self.c = 2.5;
+    }
+    pub fn set_nonlinear_molecule(&mut self) {
+        // Translation contribution = 1.5
+        // Rotation contribution = 1.5
+        self.c = 3.0;
+    }
+    pub fn set_wave_length(&mut self, waves: Vec<f64>) {
+        self.v = waves.iter().map(|wave| C * wave * 100.0).collect();
+    }
+    pub fn calc_cv(&self, T: f64) -> f64 {
+        R * (self.c
+            + self
+                .v
+                .iter()
+                .map(|vi| {
+                    let temp = -FRAC_H_K * vi / T;
+                    temp.exp() * (temp / temp.exp_m1()).powi(2)
+                })
+                .sum::<f64>())
+    }
+    pub fn calc_cp(&self, T: f64) -> f64 {
+        self.calc_cv(T) + R
+    }
+}
+const R: f64 = 8.314462618; // CODATA2018 (molar gas constant) J mol^-1 K^-1
+const C: f64 = 299792458.0; // CODATA2018 (speed of light in vacuum) m s^-1
+const H: f64 = 6.62607015E-34; // CODATA2018 (Planck constant) J Hz^-1
+const K: f64 = 1.380649e-23; // CODATA2018 (Boltzmann constant) J K^-1
+const FRAC_H_K: f64 = H / K; // K / Hz

{thermolib-0.7.6 → thermolib-0.8.0}/src/lib.rs

@@ -32,3 +32,6 @@ pub use liquid_metal::LiquidMetal;
 /// PC-SAFT EOS
 mod pc_saft;
 pub use pc_saft::PcSaftPure;
+/// Ideal Gas
+mod ideal_gas;
+pub use ideal_gas::IdealGas;

{thermolib-0.7.6 → thermolib-0.8.0}/src/liquid_metal.rs

@@ -1,7 +1,5 @@
-use anyhow::anyhow;
+#[cfg(feature = "with_pyo3")]
 use pyo3::{pyclass, pymethods};
-use std::collections::HashMap;
-use std::sync::OnceLock;
 use thiserror::Error;
 #[derive(Debug, Error)]
 enum LiquidMetalErr {
@@ -17,9 +15,12 @@ enum LiquidMetalErr {
 mod eta;
 mod lambda;
 mod rho;
+use anyhow::anyhow;
 use eta::metals2etaparams;
 use lambda::metals2lambdaparams;
 use rho::metals2rhoparams;
+use std::collections::HashMap;
+use std::sync::OnceLock;
 /// liquid metal
 /// + Density, unit: kg/m3
 /// + Thermal Conductivity, unit: W/m/K
@@ -35,15 +36,13 @@ use rho::metals2rhoparams;
 /// let lambda = metal.calc_lambda(T).unwrap(); // W/m/K
 /// assert_eq!(54.88, (lambda * 1e2).round() / 1e2);
 /// ```
-#[pyclass]
+#[cfg_attr(feature = "with_pyo3", pyclass)]
 #[allow(non_snake_case)]
 pub struct LiquidMetal {
     metal: Metals,
 }
-#[pymethods]
-#[allow(non_snake_case)]
 impl LiquidMetal {
-    #[new]
+    #[allow(non_snake_case)]
     pub fn new_metal(name: &str) -> anyhow::Result<LiquidMetal> {
         if let Some(metal) = string2metals().get(name) {
             Ok(Self {
@@ -53,6 +52,15 @@ impl LiquidMetal {
             Err(anyhow!(LiquidMetalErr::NoLiquidMetal))
         }
     }
+}
+#[cfg_attr(feature = "with_pyo3", pymethods)]
+#[allow(non_snake_case)]
+impl LiquidMetal {
+    #[cfg(feature = "with_pyo3")]
+    #[new]
+    pub fn new_py(name: &str) -> anyhow::Result<LiquidMetal> {
+        Self::new_metal(name)
+    }
     /// calculate density of liquid metals at 0.1 MPa, unit: kg/m3
     pub fn calc_rho(&self, T: f64) -> anyhow::Result<f64> {
         if let Some(rho_params) = metals2rhoparams().get(&self.metal) {