added solver options to vapor pressure and equilibrium datasets (#41)

g-bauer · web-flow · commit 5e6025c28d4f · 2022-08-08T12:13:36.000+02:00
diff --git a/src/estimator/liquid_density.rs b/src/estimator/liquid_density.rs
@@ -105,19 +105,22 @@ pub struct EquilibriumLiquidDensity<U: EosUnit> {
     pub target: QuantityArray1<U>,
     temperature: QuantityArray1<U>,
     datapoints: usize,
+    solver_options: SolverOptions,
 }
 
 impl<U: EosUnit> EquilibriumLiquidDensity<U> {
     /// A new data set for liquid densities with pressures and temperatures as input.
     pub fn new(
         target: QuantityArray1<U>,
         temperature: QuantityArray1<U>,
+        vle_options: Option<SolverOptions>,
     ) -> Result<Self, EstimatorError> {
         let datapoints = target.len();
         Ok(Self {
             target,
             temperature,
             datapoints,
+            solver_options: vle_options.unwrap_or_default(),
         })
     }
 
@@ -151,7 +154,7 @@ impl<U: EosUnit, E: EquationOfState + MolarWeight<U>> DataSet<U, E>
         let mut prediction = Array1::zeros(self.datapoints) * unit;
         for i in 0..self.datapoints {
             let t = self.temperature.get(i);
-            if let Ok(state) = PhaseEquilibrium::pure(eos, t, None, SolverOptions::default()) {
+            if let Ok(state) = PhaseEquilibrium::pure(eos, t, None, self.solver_options) {
                 prediction.try_set(i, state.liquid().mass_density())?;
             } else {
                 prediction.try_set(i, f64::NAN * U::reference_mass() / U::reference_volume())?
diff --git a/src/estimator/python.rs b/src/estimator/python.rs
@@ -221,7 +221,16 @@ macro_rules! impl_estimator {
             ///     Use Antoine type equation to extrapolate vapor
             ///     pressure if experimental data is above critial
             ///     point of model. Defaults to False.
-            ///
+            /// max_iter : int, optional
+            ///     The maximum number of iterations for critical point
+            ///     and VLE algorithms.
+            /// tol: float, optional
+            ///     Solution tolerance for critical point
+            ///     and VLE algorithms.
+            /// verbosity : Verbosity, optional
+            ///     Verbosity for critical point
+            ///     and VLE algorithms.
+            /// 
             /// Returns
             /// -------
             /// ``DataSet``
@@ -231,11 +240,15 @@ macro_rules! impl_estimator {
                 target: &PySIArray1,
                 temperature: &PySIArray1,
                 extrapolate: Option<bool>,
+                max_iter: Option<usize>,
+                tol: Option<f64>,
+                verbosity: Option<Verbosity>,
             ) -> PyResult<Self> {
                 Ok(Self(Rc::new(VaporPressure::<SIUnit>::new(
                     target.clone().into(),
                     temperature.clone().into(),
                     extrapolate.unwrap_or(false),
+                    Some((max_iter, tol, verbosity).into()),
                 )?)))
             }
 
@@ -276,6 +289,15 @@ macro_rules! impl_estimator {
             ///     Experimental data for liquid density.
             /// temperature : SIArray1
             ///     Temperature for experimental data points.
+            /// max_iter : int, optional
+            ///     The maximum number of iterations for critical point
+            ///     and VLE algorithms.
+            /// tol: float, optional
+            ///     Solution tolerance for critical point
+            ///     and VLE algorithms.
+            /// verbosity : Verbosity, optional
+            ///     Verbosity for critical point
+            ///     and VLE algorithms.
             ///
             /// Returns
             /// -------
@@ -285,10 +307,14 @@ macro_rules! impl_estimator {
             fn equilibrium_liquid_density(
                 target: &PySIArray1,
                 temperature: &PySIArray1,
+                max_iter: Option<usize>,
+                tol: Option<f64>,
+                verbosity: Option<Verbosity>,
             ) -> PyResult<Self> {
                 Ok(Self(Rc::new(EquilibriumLiquidDensity::<SIUnit>::new(
                     target.clone().into(),
                     temperature.clone().into(),
+                    Some((max_iter, tol, verbosity).into())
                 )?)))
             }
 
diff --git a/src/estimator/vapor_pressure.rs b/src/estimator/vapor_pressure.rs
@@ -13,6 +13,7 @@ pub struct VaporPressure<U: EosUnit> {
     max_temperature: QuantityScalar<U>,
     datapoints: usize,
     extrapolate: bool,
+    solver_options: SolverOptions,
 }
 
 impl<U: EosUnit> VaporPressure<U> {
@@ -28,6 +29,7 @@ impl<U: EosUnit> VaporPressure<U> {
         target: QuantityArray1<U>,
         temperature: QuantityArray1<U>,
         extrapolate: bool,
+        solver_options: Option<SolverOptions>,
     ) -> Result<Self, EstimatorError> {
         let datapoints = target.len();
         let max_temperature = temperature
@@ -42,6 +44,7 @@ impl<U: EosUnit> VaporPressure<U> {
             max_temperature,
             datapoints,
             extrapolate,
+            solver_options: solver_options.unwrap_or_default(),
         })
     }
 
@@ -68,17 +71,13 @@ impl<U: EosUnit, E: EquationOfState> DataSet<U, E> for VaporPressure<U> {
     where
         QuantityScalar<U>: std::fmt::Display + std::fmt::LowerExp,
     {
-        let critical_point = State::critical_point(
-            eos,
-            None,
-            Some(self.max_temperature),
-            SolverOptions::default(),
-        )?;
+        let critical_point =
+            State::critical_point(eos, None, Some(self.max_temperature), self.solver_options)?;
         let tc = critical_point.temperature;
         let pc = critical_point.pressure(Contributions::Total);
 
         let t0 = 0.9 * tc;
-        let p0 = PhaseEquilibrium::pure(eos, t0, None, SolverOptions::default())?
+        let p0 = PhaseEquilibrium::pure(eos, t0, None, self.solver_options)?
             .vapor()
             .pressure(Contributions::Total);
 
