Started impl of SAFT VR Mie

feos-org · g-bauer · Apr 18, 2024 · Feb 12, 2024 · Feb 15, 2024 · Feb 16, 2024
commit 28050200bcccdd9c56c698e93878a9521efaed75
diff --git a/Cargo.toml b/Cargo.toml
@@ -66,6 +66,7 @@ gc_pcsaft = ["association"]
 uvtheory = ["lazy_static"]
 pets = []
 saftvrqmie = []
+saftvrmie = ["association"]
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
 python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
 all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]

diff --git a/src/lib.rs b/src/lib.rs
@@ -58,6 +58,8 @@ pub mod pcsaft;
 pub mod pets;
 #[cfg(feature = "saftvrqmie")]
 pub mod saftvrqmie;
+#[cfg(feature = "saftvrmie")]
+pub mod saftvrmie;
 #[cfg(feature = "uvtheory")]
 pub mod uvtheory;
 

diff --git a/src/saftvrmie/eos/chain.rs b/src/saftvrmie/eos/chain.rs
@@ -0,0 +1,14 @@
+use std::f64::consts::{FRAC_PI_6, PI};
+
+use feos_core::StateHD;
+use itertools::Itertools;
+use ndarray::{Array1, Array2, ScalarOperand};
+use num_dual::DualNum;
+
+use crate::hard_sphere::HardSphereProperties;
+
+use super::SaftVRMieParameters;
+
+pub(super) fn a_chain<D: DualNum<f64> + Copy>() -> D {
+    unimplemented!()
+}
diff --git a/src/saftvrmie/eos/mod.rs b/src/saftvrmie/eos/mod.rs
@@ -0,0 +1,38 @@
+use super::SaftVRMieParameters;
+use feos_core::{Components, Residual, StateHD};
+use num_dual::DualNum;
+use std::sync::Arc;
+
+mod chain;
+mod monomer;
+
+pub struct SaftVRMie {
+    parameters: Arc<SaftVRMieParameters>,
+}
+
+impl Components for SaftVRMie {
+    fn components(&self) -> usize {
+        unimplemented!()
+    }
+
+    fn subset(&self, component_list: &[usize]) -> Self {
+        unimplemented!()
+    }
+}
+
+impl Residual for SaftVRMie {
+    fn compute_max_density(&self, moles: &ndarray::prelude::Array1<f64>) -> f64 {
+        unimplemented!()
+    }
+
+    fn molar_weight(&self) -> feos_core::si::MolarWeight<ndarray::prelude::Array1<f64>> {
+        unimplemented!()
+    }
+
+    fn residual_helmholtz_energy_contributions<D: DualNum<f64> + Copy>(
+        &self,
+        state: &StateHD<D>,
+    ) -> Vec<(String, D)> {
+        unimplemented!()
+    }
+}