chematic-chem 0.4.30

//! Descriptor caching for improved performance.
//!
//! Simple LRU-like cache for descriptors keyed by molecule canonical SMILES.
//! Improves performance when computing same molecules repeatedly.

use std::collections::HashMap;
use std::sync::{Arc, Mutex};

/// Descriptor cache entry: stores computed descriptor values.
#[derive(Clone, Debug, PartialEq, Default)]
pub struct DescriptorEntry {
    /// Molecular weight (Ø = computed on demand)
    pub mw: Option<f64>,
    /// LogP (Ø)
    pub logp: Option<f64>,
    /// TPSA (Ø)
    pub tpsa: Option<f64>,
    /// HBA count (Ø)
    pub hba: Option<usize>,
    /// HBD count (Ø)
    pub hbd: Option<usize>,
    /// Rotatable bond count (Ø)
    pub rotb: Option<usize>,
}

/// Thread-safe descriptor cache with max_size limit.
#[derive(Clone, Debug)]
pub struct DescriptorCache {
    cache: Arc<Mutex<HashMap<String, DescriptorEntry>>>,
    max_size: usize,
}

impl DescriptorCache {
    /// Create new cache with given max size.
    pub fn new(max_size: usize) -> Self {
        Self {
            cache: Arc::new(Mutex::new(HashMap::new())),
            max_size,
        }
    }

    /// Get cached entry for molecule (keyed by canonical SMILES).
    pub fn get(&self, smiles: &str) -> Option<DescriptorEntry> {
        self.cache.lock().ok().and_then(|c| c.get(smiles).cloned())
    }

    /// Store/update cached entry.
    pub fn put(&self, smiles: String, entry: DescriptorEntry) {
        if let Ok(mut cache) = self.cache.lock() {
            // Simple eviction: clear if full and adding new entry
            if !cache.contains_key(&smiles) && cache.len() >= self.max_size {
                // Remove arbitrary entry (FIFO-like behavior in practice)
                if let Some(key) = cache.keys().next().cloned() {
                    cache.remove(&key);
                }
            }
            cache.insert(smiles, entry);
        }
    }

    /// Clear all cached entries.
    pub fn clear(&self) {
        if let Ok(mut cache) = self.cache.lock() {
            cache.clear();
        }
    }

    /// Get cache size.
    pub fn len(&self) -> usize {
        self.cache.lock().map(|c| c.len()).unwrap_or(0)
    }

    /// Check if cache is empty.
    pub fn is_empty(&self) -> bool {
        self.len() == 0
    }
}

#[cfg(test)]
mod tests {
    use super::*;

    #[test]
    fn cache_put_get() {
        let cache = DescriptorCache::new(100);
        let entry = DescriptorEntry {
            mw: Some(46.0),
            ..DescriptorEntry::default()
        };

        cache.put("CC".to_string(), entry.clone());
        let retrieved = cache.get("CC").unwrap();
        assert_eq!(retrieved.mw, Some(46.0));
    }

    #[test]
    fn cache_miss() {
        let cache = DescriptorCache::new(100);
        assert_eq!(cache.get("CC"), None);
    }

    #[test]
    fn cache_eviction() {
        let cache = DescriptorCache::new(2);
        let entry = DescriptorEntry::default();

        cache.put("C1".to_string(), entry.clone());
        cache.put("C2".to_string(), entry.clone());
        cache.put("C3".to_string(), entry.clone());

        // Cache size should be 2 (evicted oldest)
        assert!(cache.len() <= 2);
    }

    #[test]
    fn cache_clear() {
        let cache = DescriptorCache::new(100);
        let entry = DescriptorEntry::default();

        cache.put("CC".to_string(), entry);
        assert!(!cache.is_empty());

        cache.clear();
        assert!(cache.is_empty());
    }
}