feat: Update NPResult to contain the posterior and predictions

[mhovd]

No description provided.

[Copilot]

Pull Request Overview

This PR updates the NPResult structure to contain pre-calculated Posterior probabilities and optional NPPredictions, improving efficiency by calculating posterior probabilities once during initialization rather than repeatedly when needed.

• Adds posterior and predictions fields to NPResult, calculated during initialization
• Changes NPResult::new() to return Result<Self> to handle potential posterior calculation failures
• Introduces calculate_predictions() method to lazily compute and store predictions
• Updates parameter passing from owned Theta to borrowed &Theta for efficiency

Reviewed Changes

Copilot reviewed 17 out of 17 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
src/structs/theta.rs	Adds write_with_weights() method to write theta with corresponding weights to CSV
src/routines/output/predictions.rs	Changes parameter from owned Theta to borrowed reference for efficiency
src/routines/output/mod.rs	Adds posterior and predictions fields to NPResult, implements calculate_predictions(), and updates methods to use cached posterior
src/bestdose/predictions.rs	Updates call to NPPredictions::calculate() with borrowed theta reference
src/algorithms/postprob.rs	Changes into_npresult() signature to return Result<NPResult<E>>
src/algorithms/npod.rs	Changes into_npresult() signature to return Result<NPResult<E>>
src/algorithms/npag.rs	Changes into_npresult() signature to return Result<NPResult<E>>
src/algorithms/mod.rs	Updates trait definition for into_npresult() to return Result and propagates error in fit()
examples/vanco_sde/main.rs	Makes result mutable to support new write_outputs() signature
examples/two_eq_lag/main.rs	Makes result mutable to support new write_outputs() signature
examples/theophylline/main.rs	Makes result mutable to support new write_outputs() signature
examples/new_iov/main.rs	Makes result mutable to support new write_outputs() signature
examples/neely/main.rs	Makes result mutable to support new write_outputs() signature
examples/meta/main.rs	Makes result mutable to support new write_outputs() signature
examples/iov/main.rs	Makes result mutable to support new write_outputs() signature
examples/drusano/main.rs	Makes result mutable and handles error from into_npresult()
examples/bimodal_ke/main.rs	Makes result mutable to support new write_outputs() signature

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Bencher Report

Branch	outputs-outputs-outputs
Testbed	rust-moan

Click to view all benchmark results

Benchmark	Latency	Benchmark Result seconds (s) (Result Δ%)	Upper Boundary seconds (s) (Limit %)
bimodal_ke_npag	📈 view plot 🚷 view threshold	25.20 s (+0.07%) Baseline: 25.18 s	26.40 s (95.47%)
bimodal_ke_npod	📈 view plot 🚷 view threshold	10.45 s (-0.24%) Baseline: 10.47 s	10.68 s (97.86%)
bimodal_ke_postprob	📈 view plot 🚷 view threshold	3.47 s (-0.12%) Baseline: 3.47 s	3.54 s (97.95%)

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