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#[cfg(test)]
mod tests {
use crate::Thermodynamics::ChemEquilibrium::Chem_eq_K_eq::*;
use crate::Thermodynamics::ChemEquilibrium::Chem_eq_K_eq2::*;
use crate::Thermodynamics::User_substances::{LibraryPriority, Phases, SubsData};
use nalgebra::{DMatrix, DVector};
use std::collections::HashMap;
use std::rc::Rc;
#[test]
fn phase_deactivation_sets_species_to_floor() {
let species_phase = vec![0, 0, 1, 1];
let mut y = vec![0.0, 1.0, 2.0, 3.0]; // log-moles
deactivate_phases(&mut y, &[1], &species_phase, -700.0);
assert_eq!(y[0], 0.0);
assert_eq!(y[1], 1.0);
assert!(y[2] < -600.0);
assert!(y[3] < -600.0);
}
#[test]
fn detect_inactive_phases_basic() {
let n_phase = vec![1.0, 1e-12, 0.5];
let inactive = detect_inactive_phases(&n_phase, 1e-8);
assert_eq!(inactive, vec![1]);
}
#[test]
fn residual_finite_after_phase_deactivation() {
let reactions = DMatrix::<f64>::zeros(4, 1);
let elements = DMatrix::<f64>::identity(4, 4);
let element_totals = vec![1.0, 1.0, 1.0, 1.0];
let gibbs: Vec<GibbsFn> = vec![
Rc::new(|_| 0.0),
Rc::new(|_| 0.0),
Rc::new(|_| 0.0),
Rc::new(|_| 0.0),
];
let phases = vec![
Phase {
kind: PhaseKind::IdealGas,
species: vec![0, 1],
},
Phase {
kind: PhaseKind::IdealGas,
species: vec![2, 3],
},
];
let species_phase = species_to_phase_map(&phases, 4).unwrap();
let residual = equilibrium_logmole_residual(
reactions,
elements,
element_totals,
gibbs,
phases,
300.0,
101325.0,
101325.0,
species_phase,
1e-30,
1e-30,
)
.unwrap();
let species_phase = vec![0, 0, 1, 1];
let mut y = vec![0.0, 0.0, -700.0, -700.0];
let f = residual(&y).unwrap();
for v in f {
assert!(v.is_finite());
}
}
#[test]
fn jacobian_finite_after_phase_deactivation() {
let reactions = DMatrix::<f64>::zeros(4, 1);
let elements = DMatrix::<f64>::identity(4, 4);
let species_phase = vec![0, 0, 1, 1];
let delta_n = vec![vec![2.0, 0.0]];
let mut y = vec![0.0, 0.0, -700.0, -700.0];
let J = equilibrium_logmole_jacobian(
&y,
&reactions,
&elements,
&species_phase,
&delta_n,
2,
1e-30,
1e-30,
)
.unwrap();
for v in J.iter() {
assert!(v.is_finite());
}
}
////////////////////////////////////////////////
#[test]
fn O2_O_equilibrium_logmoles_with_phase_control() {
let T = 500.0;
// no creation/deactivation case
let substances = vec!["O2".to_string(), "O".to_string()];
let mut instance = gas_solver(substances, T, 101325.0, Solvers::LM, Some("info"), false);
instance.n0 = vec![1.0, 1e-5];
instance.initial_guess = Some(vec![1.0, 1e-5]);
instance.phases = vec![Phase {
kind: PhaseKind::IdealGas,
species: vec![0, 1],
}];
instance.with_loglevel(Some("info"));
instance.create_stoich_matrix().unwrap();
instance.solve_with_phase_control().unwrap();
let moles = &instance.moles;
println!("moles {:?}", moles);
assert!(moles[0] > 0.0 && moles[1] > 0.0, "Moles should be positive");
}
#[test]
fn phase_creation_from_gas() {
// dummy case we consider O2/O different
let T = 400.0;
let substances = vec![
"N2".to_string(), // gas oxygen
"N".to_string(), // solid oxygen
];
let mut instance = gas_solver(substances, T, 101325.0, Solvers::TR, None, false);
instance.n0 = vec![1.0, 0.0];
instance.initial_guess = Some(vec![1.0, 1e-30]);
instance.phases = vec![
Phase {
kind: PhaseKind::IdealGas,
species: vec![0],
},
Phase {
kind: PhaseKind::IdealSolution,
species: vec![1],
},
];
instance.with_loglevel(Some("info"));
instance.create_stoich_matrix().unwrap();
instance.solve_with_phase_control().unwrap();
let moles = &instance.moles;
println!("moles {:?}", moles);
// --- Assertions ---
assert!(moles[1] > 1e-6, "solid phase was not created");
assert!(moles[0] < 1.0, "gas phase did not lose material");
}
#[test]
fn phase_creation_from_gas2() {
let mut user_subs = SubsData::new();
let subs = vec!["O2".to_string(), "C".to_string()];
user_subs.substances = subs;
let mut map_of_phases = HashMap::new();
map_of_phases.insert("O2".to_string(), Some(Phases::Gas));
map_of_phases.insert("C".to_string(), Some(Phases::Condensed));
user_subs.map_of_phases = map_of_phases;
user_subs.set_library_priority("NASA_gas".to_string(), LibraryPriority::Priority);
user_subs.set_library_priority("NUIG_thermo".to_string(), LibraryPriority::Permitted);
let mut explicit_map = HashMap::new();
explicit_map.insert("C".to_string(), "NASA_cond".to_string());
user_subs.set_explicis_searh_instructions(explicit_map);
user_subs.search_substances();
println!("user_subs {:?}", user_subs);
}
/*
#[test]
fn phase_destruction_due_to_depletion() {
let T = 3000.0; // high T favors dissociation
let substances = vec!["O2".to_string(), "O".to_string()];
let mut instance = gas_solver(substances, T, 101325.0, Solvers::TR, None, false);
instance.n0 = vec![1.0, 1e-12];
instance.initial_guess = Some(vec![1.0, 1e-12]);
instance.phases = vec![Phase {
kind: PhaseKind::IdealGas,
species: vec![0, 1],
}];
instance.phase_eps = 1e-10; // force deactivation
instance.create_stoich_matrix().unwrap();
instance.solve_with_phase_control().unwrap();
let moles = &instance.moles;
assert!(moles[1] < 1e-12, "unstable species not eliminated");
}
#[test]
fn phase_creation_hysteresis_stability() {
let T = 500.0;
let substances = vec!["A_g".to_string(), "A_l".to_string()];
let mut instance = gas_solver(substances, T, 101325.0, Solvers::TR, None, false);
instance.n0 = vec![1.0, 0.0];
instance.initial_guess = Some(vec![1.0, 1e-20]);
instance.phases = vec![
Phase {
kind: PhaseKind::IdealGas,
species: vec![0],
},
Phase {
kind: PhaseKind::IdealSolution,
species: vec![1],
},
];
instance.phase_eps = 1e-12;
instance.subs_eps = 1e-30;
instance.create_stoich_matrix().unwrap();
instance.solve_with_phase_control().unwrap();
let moles = &instance.moles;
assert!(
moles[1] > 0.0 || moles[1] < 1e-12,
"phase flip-flopping detected"
);
}
#[test]
fn species_elimination_and_reactivation() {
let T = 200.0;
let substances = vec!["B_g".to_string(), "B_s".to_string()];
let mut instance = gas_solver(substances, T, 101325.0, Solvers::TrustRegion, None, false);
instance.n0 = vec![1.0, 0.0];
instance.initial_guess = Some(vec![1.0, 1e-40]);
instance.phases = vec![
Phase {
kind: PhaseKind::IdealGas,
species: vec![0],
},
Phase {
kind: PhaseKind::IdealSolution,
species: vec![1],
},
];
instance.create_stoich_matrix().unwrap();
instance.solve_with_phase_control().unwrap();
let moles = &instance.moles;
assert!(moles.iter().all(|&n| n >= 0.0));
}
*/
}