use rexafs::{io, BackgroundMethod, NormalizationMethod, PrePostEdge, Spectrum, XrayFFTF, AUTOBK};
fn sample() -> Spectrum {
io::read_qas_transmission(format!(
"{}/tests/testfiles/Ru_QAS.dat",
env!("CARGO_MANIFEST_DIR")
))
.unwrap()
}
#[test]
fn terminal_stage_matches_explicit_stages() {
let mut automatic = sample();
automatic.fft().unwrap();
let mut explicit = sample();
explicit
.normalize()
.unwrap()
.calc_background()
.unwrap()
.fft()
.unwrap();
{
let spectrum = &explicit;
assert_eq!(automatic.e0(), spectrum.e0());
assert_eq!(automatic.k(), spectrum.k());
assert_eq!(automatic.chi(), spectrum.chi());
assert_eq!(automatic.r(), spectrum.r());
assert_eq!(automatic.chir_mag(), spectrum.chir_mag());
}
let mag = automatic.chir_mag().unwrap();
let re = automatic.chir_real().unwrap();
let im = automatic.chir_imag().unwrap();
for ((mag, re), im) in mag.iter().zip(re.iter()).zip(im.iter()) {
assert!((mag - re.hypot(*im)).abs() < 1e-10);
}
}
#[test]
fn invalid_arrays_return_errors_before_processing() {
for (energy, mu) in [
(vec![], vec![]),
(vec![2., 1., 3.], vec![1.]),
(vec![1., 2., 2.], vec![1., 2., 3.]),
(vec![1., f64::NAN, 3.], vec![1., 2., 3.]),
(vec![1., 2., 3.], vec![1., f64::INFINITY, 3.]),
] {
assert!(Spectrum::from_arrays(&energy, &mu).is_err());
}
}
#[test]
fn edge_changes_invalidate_results_and_are_used() {
let mut spectrum = sample();
spectrum.fft().unwrap();
let edge = spectrum.e0().unwrap() + 0.25;
spectrum.set_e0(edge);
assert!(spectrum.norm().is_none());
assert!(spectrum.chi().is_none());
assert!(spectrum.r().is_none());
spectrum.fft().unwrap();
assert_eq!(spectrum.e0(), Some(edge));
if let Some(BackgroundMethod::AUTOBK(a)) = &spectrum.background {
assert_eq!(a.ek0, Some(edge));
}
for e0 in [f64::NAN, f64::INFINITY, 0., 1e9] {
spectrum.set_e0(e0);
assert!(spectrum.fft().is_err());
assert!(spectrum.r().is_none());
}
}
#[test]
fn stage_configuration_is_respected_and_only_dependents_are_invalidated() {
let mut spectrum = sample();
let mut norm = PrePostEdge::new();
norm.pre_edge_start = Some(-200.);
norm.pre_edge_end = Some(-65.);
spectrum
.set_normalization_method(Some(NormalizationMethod::PrePostEdge(norm)))
.unwrap();
let mut background = AUTOBK::new();
background.rbkg = Some(1.2);
spectrum
.set_background_method(Some(BackgroundMethod::AUTOBK(background)))
.unwrap();
let mut transform = XrayFFTF::new();
transform.kweight = Some(1.);
spectrum.set_fft(transform.clone()).fft().unwrap();
let norm = spectrum.norm().unwrap();
let chi_address = spectrum.chi().unwrap().as_ptr();
let chi = spectrum.chi().unwrap().to_vec();
let old_r = spectrum.chir_mag().unwrap();
transform.kweight = Some(3.);
spectrum.set_fft(transform);
assert!(spectrum.r().is_none());
spectrum.fft().unwrap();
assert_eq!(spectrum.chi().unwrap().as_ptr(), chi_address);
assert_eq!(spectrum.chi().unwrap(), chi);
assert_eq!(spectrum.norm().unwrap(), norm);
assert_ne!(spectrum.chir_mag().unwrap(), old_r);
assert_eq!(spectrum.kweight(), Some(&3.));
let mut background = AUTOBK::new();
background.rbkg = Some(1.5);
spectrum
.set_background_method(Some(BackgroundMethod::AUTOBK(background)))
.unwrap();
assert_eq!(spectrum.norm().unwrap(), norm);
assert!(spectrum.chi().is_none());
assert!(spectrum.r().is_none());
spectrum.fft().unwrap();
assert_ne!(spectrum.chi().unwrap(), chi);
}
#[test]
fn unsupported_selected_algorithms_never_fall_back_to_defaults() {
let mut spectrum = sample();
spectrum.fft().unwrap();
spectrum
.set_normalization_method(Some(NormalizationMethod::new_mback()))
.unwrap();
assert!(spectrum.fft().unwrap_err().to_string().contains("MBack"));
assert!(matches!(
spectrum.normalization,
Some(NormalizationMethod::MBack(_))
));
spectrum.set_normalization_method(None).unwrap();
spectrum
.set_background_method(Some(BackgroundMethod::new_ilpbkg()))
.unwrap();
assert!(spectrum.fft().unwrap_err().to_string().contains("ILPBkg"));
assert!(matches!(
spectrum.background,
Some(BackgroundMethod::ILPBkg(_))
));
}
#[test]
fn replacing_data_invalidates_previous_stages() {
let mut spectrum = sample();
spectrum.fft().unwrap();
let energy = spectrum.energy.clone().unwrap();
let mu = spectrum.mu.clone().unwrap();
spectrum.set_spectrum(energy, mu);
assert!(spectrum.e0().is_none());
assert!(spectrum.chi().is_none());
assert!(spectrum.r().is_none());
spectrum.fft().unwrap();
assert!(spectrum.r().is_some());
}
#[test]
fn explicit_edge_step_survives_invalidation_and_serialization() {
let mut spectrum = sample();
let mut norm = PrePostEdge::new();
norm.edge_step = Some(2.5);
spectrum
.set_normalization_method(Some(NormalizationMethod::PrePostEdge(norm)))
.unwrap();
spectrum.fft().unwrap();
let json = serde_json::to_string(&spectrum).unwrap();
let mut restored: Spectrum = serde_json::from_str(&json).unwrap();
for spectrum in [&mut spectrum, &mut restored] {
spectrum
.set_e0(spectrum.e0().unwrap() + 0.25)
.fft()
.unwrap();
assert_eq!(
spectrum.normalization.as_ref().unwrap().get_edge_step(),
Some(2.5)
);
}
}
#[test]
fn public_edge_step_edits_survive_invalidation_and_serialization() {
for initial in [None, Some(2.5)] {
let mut spectrum = sample();
let mut norm = PrePostEdge::new();
norm.edge_step = initial;
spectrum
.set_normalization_method(Some(NormalizationMethod::PrePostEdge(norm)))
.unwrap()
.fft()
.unwrap();
for serialize_before_edit in [false, true] {
let mut edited = spectrum.clone();
if serialize_before_edit {
edited = serde_json::from_str(&serde_json::to_string(&edited).unwrap()).unwrap();
}
let Some(NormalizationMethod::PrePostEdge(norm)) = &mut edited.normalization else {
panic!("expected pre/post-edge normalization");
};
norm.edge_step = Some(4.25);
if !serialize_before_edit {
edited = serde_json::from_str(&serde_json::to_string(&edited).unwrap()).unwrap();
}
edited.invalidate_derived().fft().unwrap();
assert_eq!(
edited.normalization.as_ref().unwrap().get_edge_step(),
Some(4.25)
);
edited.set_e0(edited.e0().unwrap() + 0.25).fft().unwrap();
assert_eq!(
edited.normalization.as_ref().unwrap().get_edge_step(),
Some(4.25)
);
let Some(NormalizationMethod::PrePostEdge(norm)) = &mut edited.normalization else {
unreachable!();
};
norm.edge_step = None;
let mut automatic = sample();
automatic
.set_normalization_method(edited.normalization.clone())
.unwrap()
.normalize()
.unwrap();
edited.invalidate_derived().normalize().unwrap();
approx::assert_abs_diff_eq!(
edited.norm().unwrap(),
automatic.norm().unwrap(),
epsilon = 1e-10
);
}
}
}
#[test]
fn automatic_edge_step_is_recomputed_after_input_changes() {
let mut spectrum = sample();
spectrum.normalize().unwrap();
let original_step = spectrum
.normalization
.as_ref()
.unwrap()
.get_edge_step()
.unwrap();
*spectrum.mu.as_mut().unwrap() *= 2.0;
spectrum.invalidate_derived().normalize().unwrap();
let new_step = spectrum
.normalization
.as_ref()
.unwrap()
.get_edge_step()
.unwrap();
assert!((new_step - 2.0 * original_step).abs() < 1e-10);
}
#[test]
fn normalization_edge_override_propagates_to_background() {
let mut spectrum = sample();
spectrum.fft().unwrap();
let edge = spectrum.e0().unwrap() + 0.5;
let mut norm = PrePostEdge::new();
norm.e0 = Some(edge);
spectrum
.set_normalization_method(Some(NormalizationMethod::PrePostEdge(norm)))
.unwrap()
.fft()
.unwrap();
assert_eq!(spectrum.e0(), Some(edge));
if let Some(BackgroundMethod::AUTOBK(a)) = &spectrum.background {
assert_eq!(a.ek0, Some(edge));
}
}
#[test]
fn failed_transform_preserves_parameters_and_clears_results() {
let mut spectrum = sample();
spectrum.fft().unwrap();
let mut params = XrayFFTF::new();
params.nfft = Some(0);
params.kweight = Some(3.);
spectrum.set_fft(params);
assert!(spectrum.fft().is_err());
assert_eq!(spectrum.xftf.as_ref().unwrap().nfft, Some(0));
assert_eq!(spectrum.xftf.as_ref().unwrap().kweight, Some(3.));
assert!(spectrum.r().is_none());
assert!(spectrum.chi().is_some());
}