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Fix parameter handling for complex association schemes #290

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Merged
prehner merged 1 commit into from
Jul 11, 2025
Merged

Fix parameter handling for complex association schemes #290

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1 change: 0 additions & 1 deletion Cargo.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,6 @@ libm = "0.2"
gauss-quad = "0.2"
approx = "0.5"
criterion = "0.5"
arrayvec = "0.7"

feos-core = { version = "0.8", path = "crates/feos-core" }
feos-dft = { version = "0.8", path = "crates/feos-dft" }
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1 change: 0 additions & 1 deletion crates/feos-core/Cargo.toml
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Expand Up @@ -27,7 +27,6 @@ indexmap = { workspace = true, features = ["serde"] }
rayon = { workspace = true, optional = true }
typenum = { workspace = true }
itertools = { workspace = true }
arrayvec = { workspace = true, features = ["serde"] }

[dev-dependencies]
approx = { workspace = true }
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56 changes: 34 additions & 22 deletions crates/feos-core/src/parameter/association.rs
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Original file line number Diff line number Diff line change
@@ -1,19 +1,16 @@
use super::{BinaryParameters, BinaryRecord, GroupCount, PureParameters};
use crate::{FeosError, FeosResult, parameter::PureRecord};
use arrayvec::ArrayString;
use ndarray::Array1;
use num_traits::Zero;
use serde::{Deserialize, Serialize};
use std::collections::{HashMap, HashSet};

type SiteId = ArrayString<8>;

/// Pure component association parameters.
#[derive(Serialize, Deserialize, Clone, Copy, Debug)]
#[derive(Serialize, Deserialize, Clone, Debug)]
pub struct AssociationRecord<A> {
#[serde(skip_serializing_if = "SiteId::is_empty")]
#[serde(skip_serializing_if = "String::is_empty")]
#[serde(default)]
pub id: SiteId,
pub id: String,
#[serde(flatten)]
pub parameters: Option<A>,
/// \# of association sites of type A
Expand All @@ -35,7 +32,7 @@ impl<A> AssociationRecord<A> {
Self::with_id(Default::default(), parameters, na, nb, nc)
}

pub fn with_id(id: SiteId, parameters: Option<A>, na: f64, nb: f64, nc: f64) -> Self {
pub fn with_id(id: String, parameters: Option<A>, na: f64, nb: f64, nc: f64) -> Self {
Self {
id,
parameters,
Expand All @@ -47,16 +44,16 @@ impl<A> AssociationRecord<A> {
}

/// Binary association parameters.
#[derive(Serialize, Deserialize, Clone, Copy, Debug)]
#[derive(Serialize, Deserialize, Clone, Debug)]
pub struct BinaryAssociationRecord<A> {
// Identifier of the association site on the first molecule.
#[serde(skip_serializing_if = "SiteId::is_empty")]
#[serde(skip_serializing_if = "String::is_empty")]
#[serde(default)]
pub id1: SiteId,
pub id1: String,
// Identifier of the association site on the second molecule.
#[serde(skip_serializing_if = "SiteId::is_empty")]
#[serde(skip_serializing_if = "String::is_empty")]
#[serde(default)]
pub id2: SiteId,
pub id2: String,
// Binary association parameters
#[serde(flatten)]
pub parameters: A,
Expand All @@ -67,7 +64,7 @@ impl<A> BinaryAssociationRecord<A> {
Self::with_id(Default::default(), Default::default(), parameters)
}

pub fn with_id(id1: SiteId, id2: SiteId, parameters: A) -> Self {
pub fn with_id(id1: String, id2: String, parameters: A) -> Self {
Self {
id1,
id2,
Expand All @@ -76,16 +73,16 @@ impl<A> BinaryAssociationRecord<A> {
}
}

#[derive(Clone, Copy, Debug)]
#[derive(Clone, Debug)]
pub struct AssociationSite<A> {
pub assoc_comp: usize,
pub id: SiteId,
pub id: String,
pub n: f64,
pub parameters: A,
}

impl<A> AssociationSite<A> {
fn new(assoc_comp: usize, id: SiteId, n: f64, parameters: A) -> Self {
fn new(assoc_comp: usize, id: String, n: f64, parameters: A) -> Self {
Self {
assoc_comp,
id,
Expand Down Expand Up @@ -120,13 +117,28 @@ impl<A: Clone> AssociationParameters<A> {
for site in record.association_sites.iter() {
let par = &site.parameters;
if site.na > 0.0 {
sites_a.push(AssociationSite::new(i, site.id, site.na, par.clone()));
sites_a.push(AssociationSite::new(
i,
site.id.clone(),
site.na,
par.clone(),
));
}
if site.nb > 0.0 {
sites_b.push(AssociationSite::new(i, site.id, site.nb, par.clone()));
sites_b.push(AssociationSite::new(
i,
site.id.clone(),
site.nb,
par.clone(),
));
}
if site.nc > 0.0 {
sites_c.push(AssociationSite::new(i, site.id, site.nc, par.clone()));
sites_c.push(AssociationSite::new(
i,
site.id.clone(),
site.nc,
par.clone(),
));
}
}
}
Expand Down Expand Up @@ -212,15 +224,15 @@ impl<A: Clone> AssociationParameters<A> {
let par = &site.parameters;
if site.na > 0.0 {
let na = site.na * record.count.into_f64();
sites_a.push(AssociationSite::new(i, site.id, na, par.clone()));
sites_a.push(AssociationSite::new(i, site.id.clone(), na, par.clone()));
}
if site.nb > 0.0 {
let nb = site.nb * record.count.into_f64();
sites_b.push(AssociationSite::new(i, site.id, nb, par.clone()));
sites_b.push(AssociationSite::new(i, site.id.clone(), nb, par.clone()));
}
if site.nc > 0.0 {
let nc = site.nc * record.count.into_f64();
sites_c.push(AssociationSite::new(i, site.id, nc, par.clone()));
sites_c.push(AssociationSite::new(i, site.id.clone(), nc, par.clone()));
}
}
}
Expand Down
9 changes: 9 additions & 0 deletions crates/feos-core/src/parameter/mod.rs
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Expand Up @@ -252,6 +252,15 @@ impl<P: Clone, B: Clone, A: Clone> Parameters<P, B, A> {
.iter()
.enumerate()
.array_combinations()
.chain(
// Somehow there is no array_combinations_with_replacement in itertools
// ii combinations are not intuitive here, but potentially needed for
// molecules with multiple association sites.
pure_records
.iter()
.enumerate()
.map(|(i, p)| [(i, p), (i, p)]),
)
.map(|[(i1, p1), (i2, p2)]| {
let Some(id1) = p1.identifier.as_str(identifier_option) else {
return Err(FeosError::MissingParameters(format!(
Expand Down
1 change: 0 additions & 1 deletion crates/feos/Cargo.toml
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Expand Up @@ -22,7 +22,6 @@ indexmap = { workspace = true }
rayon = { workspace = true, optional = true }
itertools = { workspace = true }
typenum = { workspace = true }
arrayvec = { workspace = true, features = ["serde"] }

feos-core = { workspace = true }
feos-derive = { workspace = true }
Expand Down