move StateVec to state module and fix some documentation issues

feos-org · g-bauer · Mar 26, 2022 · Mar 21, 2022 · Mar 21, 2022 · Mar 21, 2022
commit 453201ef4ef6c3a8f834963eab59a7aaa354fdb2
diff --git a/src/lib.rs b/src/lib.rs
@@ -40,9 +40,9 @@ pub use equation_of_state::{
 };
 pub use errors::{EosError, EosResult};
 pub use phase_equilibria::{
-    PhaseDiagram, PhaseDiagramHetero, PhaseEquilibrium, SolverOptions, StateVec, Verbosity,
+    PhaseDiagram, PhaseDiagramHetero, PhaseEquilibrium, SolverOptions, Verbosity,
 };
-pub use state::{Contributions, DensityInitialization, State, StateBuilder, StateHD};
+pub use state::{Contributions, DensityInitialization, State, StateBuilder, StateHD, StateVec};
 
 #[cfg(feature = "python")]
 pub mod python;

diff --git a/src/phase_equilibria/mod.rs b/src/phase_equilibria/mod.rs
@@ -14,7 +14,7 @@ mod stability_analysis;
 mod tp_flash;
 mod vle_pure;
 pub use phase_diagram_binary::PhaseDiagramHetero;
-pub use phase_diagram_pure::{PhaseDiagram, StateVec};
+pub use phase_diagram_pure::PhaseDiagram;
 
 /// Level of detail in the iteration output.
 #[derive(Copy, Clone, PartialOrd, PartialEq)]

diff --git a/src/phase_equilibria/phase_diagram_binary.rs b/src/phase_equilibria/phase_diagram_binary.rs
@@ -161,8 +161,6 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagram<U, E> {
         let mut states = Vec::with_capacity(npoints);
         let tp: TPSpec<U> = temperature_or_pressure.try_into()?;
 
-        // let feed = arr1(&[x_feed, 1.0 - x_feed]) * U::reference_moles();
-
         let tp_vec = QuantityArray1::linspace(min_tp, max_tp, npoints)?;
         let mut vle = None;
         for i in 0..npoints {

diff --git a/src/phase_equilibria/phase_diagram_pure.rs b/src/phase_equilibria/phase_diagram_pure.rs
@@ -1,10 +1,10 @@
 use super::{PhaseEquilibrium, SolverOptions};
-use crate::equation_of_state::{EquationOfState, MolarWeight};
+use crate::equation_of_state::EquationOfState;
 use crate::errors::EosResult;
-use crate::state::{Contributions, State};
+use crate::state::{State, StateVec};
 use crate::EosUnit;
 use ndarray::prelude::*;
-use quantity::{QuantityArray1, QuantityScalar};
+use quantity::QuantityScalar;
 use std::rc::Rc;
 
 /// Pure component and binary mixture phase diagrams.
@@ -67,75 +67,3 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagram<U, E> {
         }
     }
 }
-
-/// A list of states for a simple access to properties
-/// of multiple states.
-pub struct StateVec<'a, U, E> {
-    pub states: Vec<&'a State<U, E>>,
-}
-
-impl<'a, U: EosUnit, E: EquationOfState> StateVec<'a, U, E> {
-    pub fn temperature(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].temperature)
-    }
-
-    pub fn pressure(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| {
-            self.states[i].pressure(Contributions::Total)
-        })
-    }
-
-    pub fn compressibility(&self) -> Array1<f64> {
-        Array1::from_shape_fn(self.states.len(), |i| {
-            self.states[i].compressibility(Contributions::Total)
-        })
-    }
-
-    pub fn density(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].density)
-    }
-
-    pub fn molefracs(&self) -> Array2<f64> {
-        Array2::from_shape_fn(
-            (self.states.len(), self.states[0].eos.components()),
-            |(i, j)| self.states[i].molefracs[j],
-        )
-    }
-
-    pub fn molar_enthalpy(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| {
-            self.states[i].molar_enthalpy(Contributions::Total)
-        })
-    }
-
-    pub fn molar_entropy(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| {
-            self.states[i].molar_entropy(Contributions::Total)
-        })
-    }
-}
-
-impl<'a, U: EosUnit, E: EquationOfState + MolarWeight<U>> StateVec<'a, U, E> {
-    pub fn mass_density(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].mass_density())
-    }
-
-    pub fn massfracs(&self) -> Array2<f64> {
-        Array2::from_shape_fn(
-            (self.states.len(), self.states[0].eos.components()),
-            |(i, j)| self.states[i].massfracs()[j],
-        )
-    }
-
-    pub fn specific_enthalpy(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| {
-            self.states[i].specific_enthalpy(Contributions::Total)
-        })
-    }
-
-    pub fn specific_entropy(&self) -> QuantityArray1<U> {
-        QuantityArray1::from_shape_fn(self.states.len(), |i| {
-            self.states[i].specific_entropy(Contributions::Total)
-        })
-    }
-}
diff --git a/src/phase_equilibria/vle_pure.rs b/src/phase_equilibria/vle_pure.rs
@@ -420,7 +420,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
     }
 
     /// Calculate the pure component phase equilibria of all
-    /// components in the system for the given temperature.
+    /// components in the system.
     pub fn vle_pure_comps(
         eos: &Rc<E>,
         temperature_or_pressure: QuantityScalar<U>,

diff --git a/src/python/phase_equilibria.rs b/src/python/phase_equilibria.rs
@@ -13,8 +13,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature_or_pressure : SINumber
             ///     The system temperature or pressure.
             /// initial_state : PhaseEquilibrium, optional
@@ -60,8 +60,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature : SINumber
             ///     The system temperature.
             /// pressure : SINumber
@@ -114,8 +114,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature_or_pressure : SINumber
             ///     The system temperature_or_pressure.
             /// liquid_molefracs : numpy.ndarray
@@ -173,8 +173,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature_or_pressure : SINumber
             ///     The system temperature or pressure.
             /// vapor_molefracs : numpy.ndarray
@@ -257,8 +257,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature_or_pressure : SINumber
             ///     The system temperature or pressure.
             ///
@@ -279,8 +279,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature : SINumber
             ///     The system temperature.
             ///
@@ -301,8 +301,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// pressure : SINumber
             ///     The system pressure.
             ///
@@ -339,8 +339,8 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos : Saft
-            ///     The SAFT equation of state.
+            /// eos : $py_eos
+            ///     The equation of state.
             /// temperature_or_pressure : SINumber
             ///     The system temperature or pressure.
             /// x_init : list[float]
@@ -558,7 +558,7 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos: $eos
+            /// eos : $py_eos
             ///     The equation of state.
             /// temperature_or_pressure: SINumber
             ///     The constant temperature or pressure.
@@ -616,7 +616,7 @@ macro_rules! impl_phase_equilibrium {
             ///
             /// Parameters
             /// ----------
-            /// eos: $eos
+            /// eos : $py_eos
             ///     The equation of state.
             /// temperature_or_pressure: SINumber
             ///     The consant temperature or pressure.

diff --git a/src/state/mod.rs b/src/state/mod.rs
@@ -24,7 +24,7 @@ mod builder;
 mod cache;
 mod properties;
 pub use builder::StateBuilder;
-pub use properties::Contributions;
+pub use properties::{Contributions, StateVec};
 
 /// Initial values in a density iteration.
 #[derive(Clone, Copy)]

diff --git a/src/state/properties.rs b/src/state/properties.rs
@@ -706,3 +706,75 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
             .thermal_conductivity_reference(self.temperature, self.volume, &self.moles)
     }
 }
+
+/// A list of states for a simple access to properties
+/// of multiple states.
+pub struct StateVec<'a, U, E> {
+    pub states: Vec<&'a State<U, E>>,
+}
+
+impl<'a, U: EosUnit, E: EquationOfState> StateVec<'a, U, E> {
+    pub fn temperature(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].temperature)
+    }
+
+    pub fn pressure(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| {
+            self.states[i].pressure(Contributions::Total)
+        })
+    }
+
+    pub fn compressibility(&self) -> Array1<f64> {
+        Array1::from_shape_fn(self.states.len(), |i| {
+            self.states[i].compressibility(Contributions::Total)
+        })
+    }
+
+    pub fn density(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].density)
+    }
+
+    pub fn molefracs(&self) -> Array2<f64> {
+        Array2::from_shape_fn(
+            (self.states.len(), self.states[0].eos.components()),
+            |(i, j)| self.states[i].molefracs[j],
+        )
+    }
+
+    pub fn molar_enthalpy(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| {
+            self.states[i].molar_enthalpy(Contributions::Total)
+        })
+    }
+
+    pub fn molar_entropy(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| {
+            self.states[i].molar_entropy(Contributions::Total)
+        })
+    }
+}
+
+impl<'a, U: EosUnit, E: EquationOfState + MolarWeight<U>> StateVec<'a, U, E> {
+    pub fn mass_density(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| self.states[i].mass_density())
+    }
+
+    pub fn massfracs(&self) -> Array2<f64> {
+        Array2::from_shape_fn(
+            (self.states.len(), self.states[0].eos.components()),
+            |(i, j)| self.states[i].massfracs()[j],
+        )
+    }
+
+    pub fn specific_enthalpy(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| {
+            self.states[i].specific_enthalpy(Contributions::Total)
+        })
+    }
+
+    pub fn specific_entropy(&self) -> QuantityArray1<U> {
+        QuantityArray1::from_shape_fn(self.states.len(), |i| {
+            self.states[i].specific_entropy(Contributions::Total)
+        })
+    }
+}