Common association implementation for different SAFT models (#239)

docs/api/dft.md

@@ -28,11 +28,13 @@ Implementations of Helmholtz energy functionals for DFT.
     :toctree: generated/
 
     State
+    StateVec
     PhaseEquilibrium
     PhaseDiagram
     Contributions
     Verbosity
     FMTVersion
+    DFTSolver
 ```
 
 ## Interfaces
@@ -54,6 +56,7 @@ Implementations of Helmholtz energy functionals for DFT.
     ExternalPotential
     Geometry
     Pore1D
+    Pore2D
     Pore3D
     Adsorption1D
     Adsorption3D

docs/api/gc_pcsaft.md

@@ -1,6 +1,6 @@
 # `feos.gc_pcsaft`
 
-Utilities to build `GcPcSaftParameters`. To learn more about ways to build parameters from files or within Python, see [this example](/examples/eos/pcsaft/pcsaft_working_with_parameters).
+Utilities to build `GcPcSaftParameters`. To learn more about ways to build parameters from files or within Python, see [this example](/tutorials/eos/pcsaft/pcsaft_working_with_parameters).
 
 ## Example
 
@@ -20,10 +20,10 @@ from feos.gc_pcsaft import GcPcSaftParameters
     Identifier
     IdentifierOption
     ChemicalRecord
-    AssociationRecord
+    SmartsRecord
+    GcPcSaftRecord
     SegmentRecord
     BinarySegmentRecord
-    GcPcSaftRecord
     GcPcSaftEosParameters
     GcPcSaftFunctionalParameters
 ```

docs/api/pcsaft.md

@@ -1,6 +1,6 @@
 # `feos.pcsaft`
 
-Utilities to build `PcSaftParameters`. To learn more about ways to build parameters from files or within Python, see [this example](/examples/eos/pcsaft/pcsaft_working_with_parameters).
+Utilities to build `PcSaftParameters`. To learn more about ways to build parameters from files or within Python, see [this example](/tutorials/eos/pcsaft/pcsaft_working_with_parameters).
 
 ## Example
 
@@ -19,12 +19,15 @@ parameters = PcSaftParameters.from_json(['methane', 'ethane'], 'parameters.json'
     :toctree: generated/
 
     Identifier
+    IdentifierOption
     ChemicalRecord
+    SmartsRecord
+    DQVariants
+    PcSaftRecord
+    PcSaftBinaryRecord
     PureRecord
     SegmentRecord
     BinaryRecord
     BinarySegmentRecord
-    DQVariants
-    PcSaftRecord
     PcSaftParameters
 ```

docs/api/pets.md

@@ -12,6 +12,7 @@
     :toctree: generated/
 
     Identifier
+    IdentifierOption
     ChemicalRecord
     PureRecord
     BinaryRecord

docs/api/saftvrmie.md

@@ -20,9 +20,10 @@ parameters = SaftVRMieParameters.from_json(['ethane', 'methane'], path)
     :toctree: generated/
 
     Identifier
-    ChemicalRecord
+    IdentifierOption
     PureRecord
     BinaryRecord
     SaftVRMieRecord
+    SaftVRMieBinaryRecord
     SaftVRMieParameters
 ```

docs/api/saftvrqmie.md

@@ -20,6 +20,7 @@ parameters = SaftVRQMieParameters.from_json(['hydrogen', 'neon'], 'parameters.js
 
     FeynmanHibbsOrder
     Identifier
+    IdentifierOption
     PureRecord
     BinaryRecord
     SaftVRQMieRecord

docs/api/si.md

@@ -1,7 +1,7 @@
 # `feos.si`
 
 This module contains data types for dimensioned quantities, i.e. floating point values multiplied with units.
-If you want to learn more about this module, take a look at [this notebook](/examples/utility/working_with_units).
+If you want to learn more about this module, take a look at [this notebook](/tutorials/utility/core_working_with_units).
 
 ## Example usage
 
@@ -11,7 +11,7 @@ from feos.si import KELVIN, RGAS, METER, MOL, BAR
 p_ig = 25.0 * MOL / METER**3 * RGAS * 315.5 * KELVIN
 print('Ideal gas pressure: {:.2f} bar'.format(p_ig / BAR))
 ```
-```terminal
+```
 Ideal gas pressure: 0.66 bar
 ```
 

docs/api/uvtheory.md

@@ -19,6 +19,7 @@ parameters = UVTheoryParameters.from_json(['methane', 'ethane'], 'parameters.jso
     :toctree: generated/
 
     Identifier
+    IdentifierOption
     ChemicalRecord
     PureRecord
     BinaryRecord

docs/recipes/index.md

@@ -1,7 +1,7 @@
 # Recipes
 
 This section contains short code snippets for specific, commonly used tasks.
-If you are looking for examples with explanations, see the [examples](/examples/index).
+If you are looking for tutorials with explanations, see the [tutorials](/tutorials/index).
 
 ## Plots
 

src/association/dft.rs

@@ -1,5 +1,4 @@
 use super::*;
-use crate::hard_sphere::HardSphereProperties;
 use feos_core::EosResult;
 use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
 use num_dual::DualNum;
@@ -8,7 +7,10 @@ use std::ops::MulAssign;
 
 pub const N0_CUTOFF: f64 = 1e-9;
 
-impl<P: HardSphereProperties + Sync + Send> FunctionalContribution for Association<P> {
+impl<P: AssociationStrength + Sync + Send> FunctionalContribution for Association<P>
+where
+    P::Record: Sync + Send,
+{
     fn weight_functions<N: DualNum<f64> + Copy>(&self, temperature: N) -> WeightFunctionInfo<N> {
         let p = &self.parameters;
         let r = p.hs_diameter(temperature) * 0.5;
@@ -103,7 +105,7 @@ impl<P: HardSphereProperties + Sync + Send> FunctionalContribution for Associati
     }
 }
 
-impl<P: HardSphereProperties> Association<P> {
+impl<P: AssociationStrength> Association<P> {
     pub fn _helmholtz_energy_density<N: DualNum<f64> + Copy + ScalarOperand, S: Data<Elem = N>>(
         &self,
         temperature: N,
@@ -199,7 +201,9 @@ impl<P: HardSphereProperties> Association<P> {
         let dj = diameter[j];
         let k = n2 * n3i * (di * dj / (di + dj));
         let delta = (((&k / 18.0 + 0.5) * &k * xi + 1.0) * n3i)
-            * ((temperature.recip() * a.epsilon_k_ab[(0, 0)]).exp_m1() * a.sigma3_kappa_ab[(0, 0)]);
+            * self
+                .parameters
+                .association_strength(temperature, 0, 0, a.parameters_ab[(0, 0)]);
 
         // no cross association, two association sites
         let aux = &delta * (&rhob - &rhoa) + 1.0;
@@ -233,7 +237,9 @@ impl<P: HardSphereProperties> Association<P> {
         let di = diameter[i];
         let k = n2 * n3i * (di * 0.5);
         let delta = (((&k / 18.0 + 0.5) * &k * xi + 1.0) * n3i)
-            * ((temperature.recip() * a.epsilon_k_cc[(0, 0)]).exp_m1() * a.sigma3_kappa_cc[(0, 0)]);
+            * self
+                .parameters
+                .association_strength(temperature, 0, 0, a.parameters_cc[(0, 0)]);
 
         // no cross association, two association sites
         let xc = ((delta * 4.0 * &rhoc + 1.0).map(N::sqrt) + 1.0).map(N::recip) * 2.0;