From 7a81d2bc155d0ff6e61fa66c8a75b040a188a8ef Mon Sep 17 00:00:00 2001 From: Julian Otalvaro Date: Fri, 21 Feb 2025 14:08:51 +0000 Subject: [PATCH] Add Walter's IOV examples * walter's IOV examples * re-enable the iov example. Remove non-needed bench * re-write examples using the new settings * using new version of pharmsol. New debugging tools when having zero likelihoods for a subject * working on vanco * Clean dataset * Fix data * using new version of pharmsol * Update main.rs * remove files not needed on the main repo * rename examples and some data files --------- Co-authored-by: Markus --- Cargo.toml | 5 +- benches/fibonacci.rs | 17 - examples/iov/main.rs | 65 + examples/new_iov/data.csv | 701 +++++++ examples/new_iov/main.rs | 64 + examples/new_iov/subjects.csv | 101 ++ examples/vanco_sde/data.csv | 2726 ++++++++++++++++++++++++++++ examples/vanco_sde/main.rs | 89 + examples/vanco_sde/vanco_clean.csv | 150 ++ src/algorithms/mod.rs | 185 +- src/algorithms/npag.rs | 65 +- src/algorithms/npod.rs | 4 + src/algorithms/postprob.rs | 4 + src/routines/settings.rs | 4 + 14 files changed, 4100 insertions(+), 80 deletions(-) delete mode 100644 benches/fibonacci.rs create mode 100644 examples/iov/main.rs create mode 100644 examples/new_iov/data.csv create mode 100644 examples/new_iov/main.rs create mode 100644 examples/new_iov/subjects.csv create mode 100644 examples/vanco_sde/data.csv create mode 100644 examples/vanco_sde/main.rs create mode 100644 examples/vanco_sde/vanco_clean.csv diff --git a/Cargo.toml b/Cargo.toml index 226fc248..6547893b 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -33,7 +33,7 @@ tracing-subscriber = { version = "0.3.17", features = [ config = { version = "0.15", features = ["preserve_order"] } faer = "0.19.3" faer-ext = { version = "0.2.0", features = ["nalgebra", "ndarray"] } -pharmsol = "0.7.2" +pharmsol = "0.7.6" rand = "0.9.0" anyhow = "1.0.86" @@ -45,9 +45,6 @@ opt-level = 3 [dev-dependencies] criterion = { version = "0.5" } -[[bench]] -name = "fibonacci" -harness = false [[bench]] name = "bimodal_ke" diff --git a/benches/fibonacci.rs b/benches/fibonacci.rs deleted file mode 100644 index a2480b9a..00000000 --- a/benches/fibonacci.rs +++ /dev/null @@ -1,17 +0,0 @@ -use criterion::{criterion_group, criterion_main, Criterion}; -use std::hint::black_box; - -fn fibonacci(n: u64) -> u64 { - match n { - 0 => 1, - 1 => 1, - n => fibonacci(n - 1) + fibonacci(n - 2), - } -} - -fn criterion_benchmark(c: &mut Criterion) { - c.bench_function("fib 20", |b| b.iter(|| fibonacci(black_box(20)))); -} - -criterion_group!(benches, criterion_benchmark); -criterion_main!(benches); diff --git a/examples/iov/main.rs b/examples/iov/main.rs new file mode 100644 index 00000000..78237ae7 --- /dev/null +++ b/examples/iov/main.rs @@ -0,0 +1,65 @@ +use anyhow::Ok; +use pmcore::prelude::{ + settings::{Parameters, Prior, Settings}, + *, +}; +fn main() -> Result<()> { + let sde = equation::SDE::new( + |x, p, _t, dx, _rateiv, _cov| { + // automatically defined + fetch_params!(p, ke0); + // let ke0 = 1.2; + dx[1] = -x[1] + ke0; + let ke = x[1]; + // user defined + dx[0] = -ke * x[0]; + }, + |p, d| { + fetch_params!(p, _ke0); + d[1] = 0.1; + }, + |_p| lag! {}, + |_p| fa! {}, + |p, _t, _cov, x| { + fetch_params!(p, ke0); + x[1] = ke0; + }, + |x, p, _t, _cov, y| { + fetch_params!(p, _ke0); + y[0] = x[0] / 50.0; + }, + (2, 1), + 10000, + ); + + let mut settings = Settings::new(); + + let params = Parameters::builder() + .add("ke0", 0.001, 2.0, false) + .build() + .unwrap(); + settings.set_parameters(params); + settings.set_cycles(100000); + settings.set_error_poly((0.0, 0.0, 0.0, 0.0)); + settings.set_error_type(ErrorType::Add); + settings.set_error_value(0.0000757575757576); + settings.set_output_path("examples/iov/output"); + settings.set_prior(Prior { + sampler: "sobol".to_string(), + points: 100, + seed: 347, + file: None, + }); + settings.set_output_write(true); + + setup_log(&settings)?; + + let data = data::read_pmetrics("examples/iov/test.csv").unwrap(); + let mut algorithm = dispatch_algorithm(settings, sde, data).unwrap(); + algorithm.initialize().unwrap(); + while !algorithm.next_cycle().unwrap() {} + let result = algorithm.into_npresult(); + result.write_outputs().unwrap(); + + Ok(()) +} diff --git a/examples/new_iov/data.csv 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+id98,0,0.4,.,.,.,.,.,2.518455210981433,1,.,.,.,. +id98,0,0.6000000000000001,.,.,.,.,.,1.9711329671396935,1,.,.,.,. +id98,0,0.8,.,.,.,.,.,1.5499555565809395,1,.,.,.,. +id98,0,1,.,.,.,.,.,1.2136486093810617,1,.,.,.,. +id99,1,0,0,200,.,.,1,.,.,.,.,.,. +id99,0,0,.,.,.,.,.,4,1,.,.,.,. +id99,0,0.2,.,.,.,.,.,3.28887812210363,1,.,.,.,. +id99,0,0.4,.,.,.,.,.,2.6927676074641385,1,.,.,.,. +id99,0,0.6000000000000001,.,.,.,.,.,2.206560145107592,1,.,.,.,. +id99,0,0.8,.,.,.,.,.,1.8006095672009443,1,.,.,.,. +id99,0,1,.,.,.,.,.,1.4747996369079113,1,.,.,.,. diff --git a/examples/new_iov/main.rs b/examples/new_iov/main.rs new file mode 100644 index 00000000..36d31481 --- /dev/null +++ b/examples/new_iov/main.rs @@ -0,0 +1,64 @@ +use pmcore::prelude::{ + settings::{Parameters, Prior, Settings}, + *, +}; + +fn main() { + let sde = equation::SDE::new( + |x, p, _t, dx, _rateiv, _cov| { + // automatically defined + fetch_params!(p, ke0, _ske); + // let ke0 = 1.2; + dx[1] = -x[1] + ke0; + let ke = x[1]; + // user defined + dx[0] = -ke * x[0]; + }, + |p, d| { + fetch_params!(p, _ke0, ske); + d[1] = ske; + }, + |_p| lag! {}, + |_p| fa! {}, + |p, _t, _cov, x| { + fetch_params!(p, ke0, _ske); + x[1] = ke0; + }, + |x, p, _t, _cov, y| { + fetch_params!(p, _ke0, _ske); + y[0] = x[0] / 50.0; + }, + (2, 1), + 11, + ); + + let mut settings = Settings::new(); + + let params = Parameters::builder() + .add("ke0", 0.0001, 2.4, false) + .add("ske", 0.0001, 0.2, false) + .build() + .unwrap(); + + settings.set_parameters(params); + settings.set_cycles(1000); + settings.set_cache(true); + settings.set_error_poly((-0.00119, 0.44379, -0.45864, 0.16537)); + settings.set_error_type(ErrorType::Add); + settings.set_output_path("examples/new_iov/output"); + settings.set_prior(Prior { + sampler: "sobol".to_string(), + points: 100, + seed: 347, + file: None, + }); + settings.set_output_write(true); + settings.set_log_level(settings::LogLevel::DEBUG); + setup_log(&settings).unwrap(); + let data = data::read_pmetrics("examples/new_iov/data.csv").unwrap(); + let mut algorithm = dispatch_algorithm(settings, sde, data).unwrap(); + algorithm.initialize().unwrap(); + while !algorithm.next_cycle().unwrap() {} + let result = algorithm.into_npresult(); + result.write_outputs().unwrap(); +} diff --git a/examples/new_iov/subjects.csv b/examples/new_iov/subjects.csv new file mode 100644 index 00000000..c5a09459 --- /dev/null +++ b/examples/new_iov/subjects.csv @@ -0,0 +1,101 @@ +sub,Ke,sKe,Vol +0, 1.1537057285734011, 0.10289541640270668, 50 +1, 1.4055612966624533, 0.09639474422747848, 50 +2, 1.1710303971859157, 0.08639424528661005, 50 +3, 1.3460198695803256, 0.08570562300129098, 50 +4, 1.1554824575854128, 0.0995401334124625, 50 +5, 1.2143588043852875, 0.09452739681289624, 50 +6, 1.2278932130799713, 0.10167991593451817, 50 +7, 1.098898765793177, 0.0979097597171234, 50 +8, 1.2676471420496378, 0.10998042907759475, 50 +9, 1.2396981758367795, 0.10112948002412282, 50 +10, 1.117977631957013, 0.09509903677831381, 50 +11, 1.1218128017472697, 0.11258246839062266, 50 +12, 1.0570770700535563, 0.10901940784275149, 50 +13, 1.3086459805837078, 0.10199380624314083, 50 +14, 1.224909824636831, 0.09176339607666309, 50 +15, 1.2364421542805297, 0.10195378693392695, 50 +16, 1.2447022980721614, 0.09816450833528423, 50 +17, 1.0066430977249738, 0.0937567623723915, 50 +18, 1.0248748122975728, 0.09697434986643566, 50 +19, 1.1738535522369364, 0.09860182726274573, 50 +20, 1.2876552425478005, 0.10579657258010625, 50 +21, 1.2486211245416499, 0.0931927131998619, 50 +22, 1.0112097287516961, 0.1154175328721026, 50 +23, 1.1767184172339717, 0.12118419195337941, 50 +24, 1.2351478381804541, 0.12062354460327637, 50 +25, 1.1787961570706984, 0.09555639445693169, 50 +26, 1.3458841273883968, 0.09905409014148021, 50 +27, 1.0630331359257796, 0.0933021368257885, 50 +28, 1.108062308587545, 0.09529187016455509, 50 +29, 1.340623771830854, 0.10486979259352251, 50 +30, 1.1869593362388007, 0.12413765264759334, 50 +31, 1.2813169033370082, 0.0948188595877337, 50 +32, 1.064347711058793, 0.09510807250779679, 50 +33, 1.0524279818040063, 0.09801471704249785, 50 +34, 1.2533274970403327, 0.10653972217518849, 50 +35, 1.2013492131344725, 0.08857802962888102, 50 +36, 1.3004905392045623, 0.10210248288307533, 50 +37, 1.1076842014795856, 0.08059643688007641, 50 +38, 1.2688132137947212, 0.11900907616490888, 50 +39, 1.3221373140196022, 0.08923677354687104, 50 +40, 1.1866381500162704, 0.1041857802145374, 50 +41, 1.1112976938814996, 0.09336801473753686, 50 +42, 1.2295540033914845, 0.12053241093171055, 50 +43, 1.3510846402579197, 0.09090671121805115, 50 +44, 1.2285269381332489, 0.09060328343782482, 50 +45, 1.2615316236096836, 0.08569954123287596, 50 +46, 1.355040886379684, 0.0981102526027017, 50 +47, 1.209599693647232, 0.0895166768928232, 50 +48, 1.0179441848057886, 0.06849061740076876, 50 +49, 1.0696351866993108, 0.10267688640425526, 50 +50, 1.278859849997356, 0.0986897719878365, 50 +51, 1.1268211653925553, 0.08556789523774115, 50 +52, 1.1797201873016918, 0.08986372996336187, 50 +53, 1.248185906357412, 0.10247472618104703, 50 +54, 1.0675677605376521, 0.11564596558466642, 50 +55, 0.9697137996356358, 0.11183105566166397, 50 +56, 1.0921249127084762, 0.11264559252006313, 50 +57, 1.2931213068145355, 0.09733962543048513, 50 +58, 0.886820731374182, 0.09596054209213793, 50 +59, 1.1972305791891324, 0.10091692382494825, 50 +60, 1.1438810654208762, 0.095634978222107, 50 +61, 1.2105942190436731, 0.1091189235433658, 50 +62, 1.1218180302299432, 0.11732029332477402, 50 +63, 1.2667711119801168, 0.09598261537724273, 50 +64, 1.225642941806333, 0.08616025858594184, 50 +65, 0.9987592457582799, 0.1013981877042509, 50 +66, 1.2138946485453377, 0.10062881241060935, 50 +67, 1.3995467472337397, 0.0837534197032114, 50 +68, 1.1503861962448882, 0.08970545547459753, 50 +69, 1.2917968488378215, 0.10198981216193112, 50 +70, 1.2778069149863, 0.09606849753661166, 50 +71, 1.080351648006885, 0.11385621954234637, 50 +72, 1.1972642754581033, 0.09820646537237751, 50 +73, 1.2699424429054966, 0.11132956173515586, 50 +74, 1.0382734580265272, 0.10695713528078032, 50 +75, 1.215294466880341, 0.10824664157811359, 50 +76, 1.0750734337834869, 0.09334672510188377, 50 +77, 1.1491816816250375, 0.09105906901035939, 50 +78, 1.243505049274979, 0.08460268066036611, 50 +79, 1.035306988798836, 0.09087617946948215, 50 +80, 1.0582060793991683, 0.10094839455166812, 50 +81, 1.1357471297990474, 0.10358493403627932, 50 +82, 1.1586266841792847, 0.1232733758135109, 50 +83, 1.1692415618123773, 0.10369932924182489, 50 +84, 1.089704993345683, 0.09485483949272429, 50 +85, 1.1426673589726786, 0.08286971279699235, 50 +86, 1.3071602622738743, 0.10378982443294256, 50 +87, 1.1658696086370257, 0.08730846319176624, 50 +88, 0.9167324903824648, 0.10579852144930121, 50 +89, 1.1508404841198825, 0.09245940690596459, 50 +90, 1.2280184498451163, 0.08582550001397626, 50 +91, 1.09848817578252, 0.10798970381960545, 50 +92, 1.2400275782782906, 0.07333044137551628, 50 +93, 1.1436910224831092, 0.09234258577097995, 50 +94, 1.1428469515924335, 0.10880822347600295, 50 +95, 1.0731800787050982, 0.10477870068503345, 50 +96, 1.1532202352777614, 0.10481938224654984, 50 +97, 1.0398723117148394, 0.10566419670499176, 50 +98, 1.1001955107995218, 0.10577401199277633, 50 +99, 0.9456245532389306, 0.0960663151430105, 50 diff --git a/examples/vanco_sde/data.csv b/examples/vanco_sde/data.csv new file mode 100644 index 00000000..6b6f25f4 --- /dev/null +++ b/examples/vanco_sde/data.csv @@ -0,0 +1,2726 @@ +ID,EVID,TIME,DUR,DOSE,ADDL,II,INPUT,OUT,OUTEQ,C0,C1,C2,C3,SCR,WT,HT,MALE +3,1,0,0,0,.,.,1,.,.,.,.,.,.,0.4,9.3,76,1 +3,1,66.3,0,150,.,.,1,.,.,.,.,.,.,0.2,9.3,76,1 +3,1,71.9,0,150,.,.,1,.,.,.,.,.,.,0.2,9.3,76,1 +3,1,77.2,0,150,.,.,1,.,.,.,.,.,.,0.2,9.3,76,1 +3,0,83,.,.,.,.,.,17.7,1,.,.,.,.,0.3,9.3,76,1 +3,1,83.1,0,150,.,.,1,.,.,.,.,.,.,0.3,9.3,76,1 +3,1,89.5,0,150,.,.,1,.,.,.,.,.,.,0.2,9.3,76,1 +3,1,95.7,0,150,.,.,1,.,.,.,.,.,.,0.2,9.3,76,1 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b/examples/vanco_sde/main.rs new file mode 100644 index 00000000..4748ef0e --- /dev/null +++ b/examples/vanco_sde/main.rs @@ -0,0 +1,89 @@ +use pmcore::prelude::{ + settings::{Parameters, Prior, Settings}, + *, +}; + +fn main() { + let sde = equation::SDE::new( + |x, p, _t, dx, _rateiv, _cov| { + fetch_params!(p, ka, ke0, kcp, kpc, _vol); + dx[3] = -x[3] + ke0; + let ke = x[3]; + // dbg!(x[3], ke0, dx[3]); + dx[0] = -ka * x[0]; + dx[1] = ka * x[0] - (ke + kcp) * x[1] + kpc * x[2]; + dx[2] = kcp * x[1] - kpc * x[2]; + }, + |p, d| { + fetch_params!(p, _ka, _ke0, _kcp, _kpc, _vol, ske); + d[3] = ske; + }, + |_p| lag! {}, + |_p| fa! {}, + |p, _t, _cov, x| { + fetch_params!(p, _ka, ke0, _kcp, _kpc, _vol); + x[3] = ke0; + }, + |x, p, t, cov, y| { + fetch_params!(p, _ka, _ke0, _kcp, _kpc, vol); + fetch_cov!(cov, t, wt); + y[0] = x[1] / (vol * wt); + }, + (4, 1), + 100, + ); + + // let ode = equation::ODE::new( + // |x, p, _t, dx, _rateiv, _cov| { + // fetch_params!(p, ka, ke0, kcp, kpc, _vol); + // dx[0] = -ka * x[0]; + // dx[1] = ka * x[0] - (ke0 + kcp) * x[1] + kpc * x[2]; + // dx[2] = kcp * x[1] - kpc * x[2]; + // }, + // |_p| lag! {}, + // |_p| fa! {}, + // |_p, _t, _cov, _x| {}, + // |x, p, t, cov, y| { + // fetch_params!(p, _ka, _ke0, _kcp, _kpc, vol); + // fetch_cov!(cov, t, wt); + // y[0] = x[1] / (vol); + // }, + // (3, 1), + // ); + + let mut settings = Settings::new(); + + let params = Parameters::builder() + .add("ka", 0.0001, 2.4, false) + .add("ke0", 0.0001, 2.7, false) + .add("kcp", 0.0001, 2.4, false) + .add("kpc", 0.0001, 2.4, false) + .add("vol", 0.2, 12.0, false) + .add("ske", 0.0001, 0.2, false) + .build() + .unwrap(); + + settings.set_parameters(params); + settings.set_cycles(usize::MAX); + settings.set_cache(true); + settings.set_error_poly((0.00119, 0.20, 0.0, 0.0)); + settings.set_error_value(2.5516439936509987); + settings.set_error_type(ErrorType::Add); + settings.set_output_path("examples/vanco_sde/output"); + settings.set_prior(Prior { + sampler: "sobol".to_string(), + points: 100, + seed: 347, + file: None, + }); + settings.set_output_write(true); + settings.set_log_level(settings::LogLevel::DEBUG); + setup_log(&settings).unwrap(); + let data = data::read_pmetrics("examples/vanco_sde/vanco_clean.csv").unwrap(); + + let mut algorithm = dispatch_algorithm(settings, sde, data).unwrap(); + algorithm.initialize().unwrap(); + while !algorithm.next_cycle().unwrap() {} + let result = algorithm.into_npresult(); + result.write_outputs().unwrap(); +} diff --git a/examples/vanco_sde/vanco_clean.csv b/examples/vanco_sde/vanco_clean.csv new file mode 100644 index 00000000..e7fbd6d6 --- /dev/null +++ b/examples/vanco_sde/vanco_clean.csv @@ -0,0 +1,150 @@ +ID,EVID,TIME,DUR,DOSE,ADDL,II,INPUT,OUT,OUTEQ,C0,C1,C2,C3,SCR,WT,HT,MALE +26,1,0,0,0,.,.,1,.,.,.,.,.,.,0.3,17.2,87,1 +26,1,0.300000000000001,0,250,.,.,1,.,.,.,.,.,.,0.3,17.2,87,1 +26,1,0.5,0,250,.,.,1,.,.,.,.,.,.,0.3,17.2,87,1 +26,1,9.9,0,250,.,.,1,.,.,.,.,.,.,0.3,17.2,87,1 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npod::NPOD; use pharmsol::prelude::{data::Data, simulator::Equation}; +use pharmsol::{ErrorModel, Predictions, Subject}; use postprob::POSTPROB; use serde::{Deserialize, Serialize}; @@ -25,11 +27,190 @@ pub enum Algorithm { POSTPROB, } -pub trait Algorithms { +pub trait Algorithms: Sync { fn new(config: Settings, equation: E, data: Data) -> Result, Error> where Self: Sized; + fn validate_psi(&mut self) -> Result<()> { + // Count problematic values in psi + let mut nan_count = 0; + let mut inf_count = 0; + + // First coerce all NaN and infinite in psi to 0.0 + for i in 0..self.psi().nrows() { + for j in 0..self.psi().ncols() { + let val = self.psi().get((i, j)).unwrap(); + if val.is_nan() { + nan_count += 1; + // *val = 0.0; + } else if val.is_infinite() { + inf_count += 1; + // *val = 0.0; + } + } + } + + if nan_count + inf_count > 0 { + tracing::warn!( + "Psi matrix contains {} NaN, {} Infinite values of {} total values", + nan_count, + inf_count, + self.psi().ncols() * self.psi().nrows() + ); + } + + let psi = self.psi().clone(); + let (_, col) = psi.dim(); + let ecol: ArrayBase, Dim<[usize; 1]>> = Array::ones(col); + let plam = psi.dot(&ecol); + let w = 1. / &plam; + + // Get the index of each element in `w` that is NaN or infinite + let indices: Vec = w + .iter() + .enumerate() + .filter(|(_, x)| x.is_nan() || x.is_infinite()) + .map(|(i, _)| i) + .collect::>(); + + if !indices.is_empty() { + let subject: Vec<&Subject> = self.get_data().get_subjects(); + let zero_probability_subjects: Vec<&String> = + indices.iter().map(|&i| subject[i].id()).collect(); + + tracing::error!( + "{}/{} subjects have zero probability given the model", + indices.len(), + self.psi().nrows() + ); + + // For each problematic subject + for index in &indices { + tracing::debug!("Subject with zero probability: {}", subject[*index].id()); + + let e_type = self.get_settings().error().error_type(); + + let error_model = ErrorModel::new( + self.get_settings().error().poly, + self.get_settings().error().value, + &e_type, + ); + + // Simulate all support points in parallel + let spp_results: Vec<_> = self + .get_theta() + .outer_iter() + .enumerate() + .collect::>() + .into_par_iter() + .map(|(i, spp)| { + let support_point = spp.to_vec(); + let (pred, ll) = self.equation().simulate_subject( + subject[*index], + &support_point, + Some(&error_model), + ); + (i, support_point, pred.get_predictions(), ll) + }) + .collect(); + + // Count problematic likelihoods for this subject + let mut nan_ll = 0; + let mut inf_pos_ll = 0; + let mut inf_neg_ll = 0; + let mut zero_ll = 0; + let mut valid_ll = 0; + + for (_, _, _, ll) in &spp_results { + match ll { + Some(ll_val) if ll_val.is_nan() => nan_ll += 1, + Some(ll_val) if ll_val.is_infinite() && ll_val.is_sign_positive() => { + inf_pos_ll += 1 + } + Some(ll_val) if ll_val.is_infinite() && ll_val.is_sign_negative() => { + inf_neg_ll += 1 + } + Some(ll_val) if *ll_val == 0.0 => zero_ll += 1, + Some(_) => valid_ll += 1, + None => nan_ll += 1, + } + } + + tracing::debug!( + "\tLikelihood analysis for subject {} ({} support points):", + subject[*index].id(), + spp_results.len() + ); + tracing::debug!( + "\tNaN likelihoods: {} ({:.1}%)", + nan_ll, + 100.0 * nan_ll as f64 / spp_results.len() as f64 + ); + tracing::debug!( + "\t+Inf likelihoods: {} ({:.1}%)", + inf_pos_ll, + 100.0 * inf_pos_ll as f64 / spp_results.len() as f64 + ); + tracing::debug!( + "\t-Inf likelihoods: {} ({:.1}%)", + inf_neg_ll, + 100.0 * inf_neg_ll as f64 / spp_results.len() as f64 + ); + tracing::debug!( + "\tZero likelihoods: {} ({:.1}%)", + zero_ll, + 100.0 * zero_ll as f64 / spp_results.len() as f64 + ); + tracing::debug!( + "\tValid likelihoods: {} ({:.1}%)", + valid_ll, + 100.0 * valid_ll as f64 / spp_results.len() as f64 + ); + + // Sort and show top 10 most likely support points + let mut sorted_results = spp_results; + sorted_results.sort_by(|a, b| { + b.3.unwrap_or(f64::NEG_INFINITY) + .partial_cmp(&a.3.unwrap_or(f64::NEG_INFINITY)) + .unwrap_or(std::cmp::Ordering::Equal) + }); + let take = 3; + + tracing::debug!("Top {} most likely support points:", take); + for (i, support_point, preds, ll) in sorted_results.iter().take(take) { + tracing::debug!("\tSupport point #{}: {:?}", i, support_point); + tracing::debug!("\t\tLog-likelihood: {:?}", ll); + + let times = preds.iter().map(|x| x.time()).collect::>(); + let observations = preds.iter().map(|x| x.observation()).collect::>(); + let predictions = preds.iter().map(|x| x.prediction()).collect::>(); + let outeqs = preds.iter().map(|x| x.outeq()).collect::>(); + let states = preds + .iter() + .map(|x| x.state().clone()) + .collect::>>(); + + tracing::debug!("\t\tTimes: {:?}", times); + tracing::debug!("\t\tObservations: {:?}", observations); + tracing::debug!("\t\tPredictions: {:?}", predictions); + tracing::debug!("\t\tOuteqs: {:?}", outeqs); + tracing::debug!("\t\tStates: {:?}", states); + } + tracing::debug!("====================="); + } + + return Err(anyhow::anyhow!( + "The probability of {}/{} subjects is zero given the model. Affected subjects: {:?}", + indices.len(), + self.psi().nrows(), + zero_probability_subjects + )); + } + + Ok(()) + } fn get_settings(&self) -> &Settings; + fn equation(&self) -> &E; fn get_data(&self) -> &Data; fn get_prior(&self) -> Array2; fn inc_cycle(&mut self) -> usize; diff --git a/src/algorithms/npag.rs b/src/algorithms/npag.rs index 3e1d1146..615b6138 100644 --- a/src/algorithms/npag.rs +++ b/src/algorithms/npag.rs @@ -8,17 +8,14 @@ use crate::routines::output::{CycleLog, NPCycle, NPResult}; use anyhow::bail; use anyhow::Result; -use pharmsol::{ - prelude::{ - data::{Data, ErrorModel, ErrorType}, - simulator::{psi, Equation}, - }, - Subject, +use pharmsol::prelude::{ + data::{Data, ErrorModel, ErrorType}, + simulator::{psi, Equation}, }; use crate::routines::initialization; -use ndarray::{Array, Array1, Array2, ArrayBase, Axis, Dim, OwnedRepr}; +use ndarray::{Array, Array1, Array2, Axis}; use ndarray_stats::{DeviationExt, QuantileExt}; use crate::routines::expansion::adaptative_grid::adaptative_grid; @@ -75,6 +72,10 @@ impl Algorithms for NPAG { data, })) } + + fn equation(&self) -> &E { + &self.equation + } fn into_npresult(&self) -> NPResult { NPResult::new( self.equation.clone(), @@ -337,56 +338,6 @@ impl Algorithms for NPAG { } } -impl NPAG { - fn validate_psi(&mut self) -> Result<()> { - // First coerce all NaN and infinite in psi to 0.0 - if self.psi.iter().any(|x| x.is_nan() || x.is_infinite()) { - tracing::warn!("Psi contains NaN or Inf values, coercing to 0.0"); - for i in 0..self.psi.nrows() { - for j in 0..self.psi.ncols() { - let val = self.psi.get_mut((i, j)).unwrap(); - if val.is_nan() || val.is_infinite() { - *val = 0.0; - } - } - } - } - - let psi = self.psi.clone(); - - // Calculate the sum of each column in psi - let (_, col) = psi.dim(); - let ecol: ArrayBase, Dim<[usize; 1]>> = Array::ones(col); - let plam = psi.dot(&ecol); - let w = 1. / &plam; - - // Get the index of each element in `w` that is NaN or infinite - let indices: Vec = w - .iter() - .enumerate() - .filter(|(_, x)| x.is_nan() || x.is_infinite()) - .map(|(i, _)| i) - .collect::>(); - - // If any elements in `w` are NaN or infinite, return the subject IDs for each index - if !indices.is_empty() { - let subject: Vec<&Subject> = self.data.get_subjects(); - let zero_probability_subjects: Vec<&String> = - indices.iter().map(|&i| subject[i].id()).collect(); - - dbg!(&self.theta); - - dbg!(&psi); - - return Err(anyhow::anyhow!( - "The probability of one or more subjects, given the model, is zero. The following subjects have zero probability: {:?}", zero_probability_subjects - )); - } - - Ok(()) - } -} - fn norm_zero(a: &Array1) -> f64 { let zeros: Array1 = Array::zeros(a.len()); a.l2_dist(&zeros).unwrap() diff --git a/src/algorithms/npod.rs b/src/algorithms/npod.rs index 2d4ab167..60fe91f8 100644 --- a/src/algorithms/npod.rs +++ b/src/algorithms/npod.rs @@ -79,6 +79,10 @@ impl Algorithms for NPOD { ) } + fn equation(&self) -> &E { + &self.equation + } + fn get_settings(&self) -> &Settings { &self.settings } diff --git a/src/algorithms/postprob.rs b/src/algorithms/postprob.rs index 83a6b3d8..8ef41407 100644 --- a/src/algorithms/postprob.rs +++ b/src/algorithms/postprob.rs @@ -64,6 +64,10 @@ impl Algorithms for POSTPROB { &self.settings } + fn equation(&self) -> &E { + &self.equation + } + fn get_data(&self) -> &Data { &self.data } diff --git a/src/routines/settings.rs b/src/routines/settings.rs index 0036c628..17eefc97 100644 --- a/src/routines/settings.rs +++ b/src/routines/settings.rs @@ -156,6 +156,10 @@ impl Settings { self.error.poly = poly; } + pub fn set_error_value(&mut self, value: f64) { + self.error.value = value; + } + pub fn set_idelta(&mut self, idelta: f64) { self.predictions.idelta = idelta; }