use crate::Thermodynamics::ChemEquilibrium::equilibrium_nonlinear::ReactionExtentError;
use crate::Thermodynamics::ChemEquilibrium::equilibrium_validation::{
EquilibriumAcceptanceCriteria, EquilibriumCandidateResiduals, compare_candidate_reports,
select_preferred_candidate_index, validate_equilibrium_candidate,
};
use nalgebra::DMatrix;
#[test]
fn candidate_validation_reports_finite_conserved_solution() {
let report = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[1e-8, -1e-8],
acceptance_residual: &[1e-8, -1e-8],
},
EquilibriumAcceptanceCriteria::new(1e-6, 1e-12, 1e-6).unwrap(),
&DMatrix::from_row_slice(2, 1, &[1.0, 1.0]),
&[2.0],
)
.unwrap();
assert!(report.residual_l2_norm < 1e-6);
assert!((report.residual_rms - 1e-8).abs() < 1e-12);
assert_eq!(report.raw_residual_l2_norm, report.residual_l2_norm);
assert_eq!(report.raw_residual_rms, report.residual_rms);
assert_eq!(report.max_abs_element_balance_error, 0.0);
assert_eq!(report.reaction_affinity_l2_norm, 1e-8);
assert_eq!(report.max_abs_reaction_affinity, 1e-8);
assert_eq!(report.min_moles, 1.0);
}
#[test]
fn candidate_validation_rejects_backend_success_with_large_residual() {
let result = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0],
raw_residual: &[1e-2],
acceptance_residual: &[1e-2],
},
EquilibriumAcceptanceCriteria::new(1e-6, 1e-12, 1e-6).unwrap(),
&DMatrix::from_row_slice(1, 1, &[1.0]),
&[1.0],
);
let err = result.unwrap_err();
match err {
ReactionExtentError::InvalidCandidate { field, message } => {
assert_eq!(field, "candidate_acceptance_residual");
assert!(message.contains("exceeds tolerance"));
let rendered = ReactionExtentError::InvalidCandidate {
field,
message: message.clone(),
}
.to_string();
assert!(rendered.contains("candidate_acceptance_residual"));
}
other => panic!("expected invalid candidate error, got {other:?}"),
}
}
#[test]
fn candidate_validation_keeps_raw_and_scaled_residuals_distinct() {
let report = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[100.0, 0.0],
acceptance_residual: &[0.5, 0.0],
},
EquilibriumAcceptanceCriteria::new(1.0, 1e-12, 1.0).unwrap(),
&DMatrix::from_row_slice(2, 1, &[1.0, 1.0]),
&[2.0],
)
.unwrap();
assert_eq!(report.residual_l2_norm, 0.5);
assert_eq!(report.residual_rms, 0.5 / 2.0_f64.sqrt());
assert_eq!(report.raw_residual_l2_norm, 100.0);
assert_eq!(report.raw_residual_rms, 100.0 / 2.0_f64.sqrt());
assert_eq!(report.raw_max_abs_residual, 100.0);
assert_eq!(report.reaction_affinity_l2_norm, 0.5);
assert_eq!(report.max_abs_reaction_affinity, 0.5);
}
#[test]
fn candidate_validation_rejects_non_finite_log_moles() {
let result = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[f64::INFINITY],
raw_residual: &[0.0],
acceptance_residual: &[0.0],
},
EquilibriumAcceptanceCriteria::new(1e-6, 1e-12, 1e-6).unwrap(),
&DMatrix::from_row_slice(1, 1, &[1.0]),
&[1.0],
);
assert!(matches!(
result,
Err(ReactionExtentError::InvalidCandidate { .. })
));
}
#[test]
fn candidate_validation_rejects_truncated_or_empty_residual_vectors() {
let matrix = DMatrix::from_row_slice(2, 1, &[1.0, 1.0]);
let truncated_raw = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[0.0],
acceptance_residual: &[0.0, 0.0],
},
EquilibriumAcceptanceCriteria::new(1e-6, 1e-12, 1e-6).unwrap(),
&matrix,
&[2.0],
);
assert!(matches!(
truncated_raw,
Err(ReactionExtentError::DimensionMismatch(_))
));
let empty_acceptance = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[0.0, 0.0],
acceptance_residual: &[],
},
EquilibriumAcceptanceCriteria::new(1e-6, 1e-12, 1e-6).unwrap(),
&matrix,
&[2.0],
);
assert!(matches!(
empty_acceptance,
Err(ReactionExtentError::DimensionMismatch(_))
));
}
#[test]
fn acceptance_criteria_rejects_invalid_tolerances_before_validation() {
let err = EquilibriumAcceptanceCriteria::new(-1.0, 1e-12, 1e-6).unwrap_err();
assert!(matches!(
err,
ReactionExtentError::InvalidProblem {
field: "candidate_tolerances",
..
}
));
}
#[test]
fn candidate_selection_prefers_the_more_accurate_report_and_uses_ties_deterministically() {
let stronger = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[1e-9, 1e-9],
acceptance_residual: &[1e-9, 1e-9],
},
EquilibriumAcceptanceCriteria::new(1e-6, 1e-12, 1e-6).unwrap(),
&DMatrix::from_row_slice(2, 1, &[1.0, 1.0]),
&[2.0],
)
.unwrap();
let weaker = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[1e-6, 1e-6],
acceptance_residual: &[1e-6, 1e-6],
},
EquilibriumAcceptanceCriteria::new(1e-3, 1e-12, 1e-3).unwrap(),
&DMatrix::from_row_slice(2, 1, &[1.0, 1.0]),
&[2.0],
)
.unwrap();
assert_eq!(
compare_candidate_reports(&stronger, &weaker),
std::cmp::Ordering::Less
);
assert_eq!(
select_preferred_candidate_index(&[weaker.clone(), stronger.clone()]),
Some(1)
);
assert_eq!(
select_preferred_candidate_index(&[stronger.clone(), stronger.clone()]),
Some(0)
);
}
#[test]
fn candidate_validation_rejects_large_reaction_affinity_even_when_residual_is_small() {
let result = validate_equilibrium_candidate(
EquilibriumCandidateResiduals {
log_moles: &[0.0, 0.0],
raw_residual: &[1e-4, 1e-4],
acceptance_residual: &[1.0, 0.0],
},
EquilibriumAcceptanceCriteria::new(10.0, 1e-12, 0.1).unwrap(),
&DMatrix::from_row_slice(2, 1, &[1.0, 1.0]),
&[2.0],
);
match result.unwrap_err() {
ReactionExtentError::InvalidCandidate { field, message } => {
assert_eq!(field, "candidate_reaction_affinity");
assert!(message.contains("exceeds tolerance"));
}
other => panic!("expected reaction-affinity rejection, got {other:?}"),
}
}