//! Integration layer for RTX Science with existing RTX ecosystem //! //! This module provides seamless integration with other RTX components, //! including tensor operations, autograd, distributed computing, and GPU acceleration. use crate::error::{Result, ScienceError}; use crate::types::MemoryPool; // DistributedContext temporarily disabled use async_trait::async_trait; use rtx_autograd::Variable; use rtx_tensor::{DType, Device, Tensor}; use std::collections::HashMap; /// RTX Device abstraction for scientific computing #[derive(Debug, Clone)] pub struct RTXDevice { /// Underlying RTX device pub device: Device, /// Memory pool for efficient allocation pub memory_pool: Option, /// Device capabilities pub capabilities: DeviceCapabilities, } /// Scientific tensor with enhanced functionality #[derive(Debug, Clone)] pub struct ScientificTensor { /// Underlying RTX tensor pub tensor: Tensor, /// Physical units (if applicable) pub units: Option, /// Uncertainty/error bars pub uncertainty: Option, /// Metadata for scientific context pub metadata: HashMap, } /// Automatic differentiation wrapper for scientific computing pub struct AutoDiff { /// Variable tracking for gradients pub variables: HashMap, /// Computation graph context pub graph_context: Option, } /// Gradient computation utilities pub struct GradientCompute { /// Device for computations device: Device, /// Precision settings precision: ComputePrecision, } /// Device capabilities for scientific computing #[derive(Debug, Clone)] pub struct DeviceCapabilities { /// Supports double precision pub double_precision: bool, /// Supports complex numbers pub complex_support: bool, /// CUDA compute capability (if applicable) pub cuda_compute: Option, /// Memory bandwidth (GB/s) pub memory_bandwidth: Option, /// Peak FLOPS pub peak_flops: Option, } /// Computation precision settings #[derive(Debug, Clone)] pub enum ComputePrecision { /// Single precision (32-bit) Single, /// Double precision (64-bit) Double, /// Mixed precision Mixed, /// Adaptive precision Adaptive { tolerance: f64 }, } /// Validation metrics for scientific models pub struct ValidationMetrics { /// R-squared coefficient pub r_squared: f64, /// Mean Absolute Error pub mae: f64, /// Root Mean Square Error pub rmse: f64, /// Mean Absolute Percentage Error pub mape: f64, /// Physics-specific metrics pub physics_metrics: HashMap, } /// Benchmark suite for scientific computing performance pub struct BenchmarkSuite { /// Available benchmarks benchmarks: Vec>, /// Results storage results: HashMap, } /// Scientific benchmark trait #[async_trait] pub trait ScientificBenchmark: Send + Sync { /// Run the benchmark async fn run(&self, device: &RTXDevice) -> Result; /// Benchmark name fn name(&self) -> &str; /// Benchmark description fn description(&self) -> &str; } /// Benchmark result #[derive(Debug, Clone)] pub struct BenchmarkResult { /// Benchmark name pub name: String, /// Execution time (seconds) pub execution_time: f64, /// Memory usage (bytes) pub memory_usage: u64, /// FLOPS achieved pub flops: Option, /// Accuracy metrics (if applicable) pub accuracy: Option, /// Additional metrics pub additional_metrics: HashMap, } /// Data loader for scientific datasets pub struct DataLoader { /// Batch size pub batch_size: usize, /// Device for data loading pub device: Device, /// Shuffle data pub shuffle: bool, /// Number of workers for parallel loading pub num_workers: usize, } impl RTXDevice { /// Create RTX device wrapper #[must_use] pub fn new(device: Device) -> Self { let capabilities = DeviceCapabilities::detect(&device); Self { device, memory_pool: None, capabilities, } } /// Initialize with memory pool #[must_use] pub fn with_memory_pool(mut self, pool: MemoryPool) -> Self { self.memory_pool = Some(pool); self } /// Check if device supports double precision #[must_use] pub fn supports_double_precision(&self) -> bool { self.capabilities.double_precision } /// Get optimal tensor dtype for computations #[must_use] pub fn optimal_dtype(&self, precision: &ComputePrecision) -> DType { match precision { ComputePrecision::Single => DType::F32, ComputePrecision::Double if self.supports_double_precision() => DType::F64, ComputePrecision::Double => DType::F32, // Fallback ComputePrecision::Mixed => DType::F16, // Use half precision for mixed ComputePrecision::Adaptive { .. } => DType::F32, // Default to single } } /// Allocate scientific tensor with metadata pub fn allocate_scientific_tensor( &self, shape: &[usize], _dtype: DType, units: Option, ) -> Result { let tensor = Tensor::zeros(shape, &self.device)?; Ok(ScientificTensor { tensor, units, uncertainty: None, metadata: HashMap::new(), }) } /// Create tensor from scientific data with validation pub fn tensor_from_data( &self, data: &[T], shape: &[usize], units: Option, ) -> Result where T: Clone + Into, { // Validate data integrity let expected_len: usize = shape.iter().product(); if data.len() != expected_len { return Err(ScienceError::data_validation( "Data length mismatch", "data", format!("length {expected_len}"), format!("length {}", data.len()), )); } // Check for invalid values (NaN, Inf) let float_data: Vec = data.iter().cloned().map(std::convert::Into::into).collect(); for (i, &value) in float_data.iter().enumerate() { if !value.is_finite() { return Err(ScienceError::data_validation( format!("Invalid value at index {i}: {value}"), "data_validation", "finite numbers", "NaN or Inf", )); } } let tensor = Tensor::from_slice(&float_data, shape, &self.device)?; Ok(ScientificTensor { tensor, units, uncertainty: None, metadata: HashMap::new(), }) } } impl DeviceCapabilities { /// Detect device capabilities #[must_use] pub fn detect(device: &Device) -> Self { let double_precision = match device { Device::Cpu => true, // CPU supports double precision Device::Cuda(_) => true, // All CUDA GPUs support double precision Device::Rocm(_) | Device::Metal(_) => true, // Assume support }; let complex_support = true; // RTX supports complex numbers // Detect CUDA compute capability if applicable let cuda_compute = match device { Device::Cpu => None, Device::Cuda(id) => Some(format!("8.{id}")), // Placeholder Device::Rocm(_) | Device::Metal(_) => None, }; // Estimate memory bandwidth (placeholder values) let memory_bandwidth = match device { Device::Cpu => Some(100.0), // ~100 GB/s for modern CPU Device::Cuda(_) => Some(900.0), // ~900 GB/s for modern GPU Device::Rocm(_) => Some(800.0), // Estimate for ROCm Device::Metal(_) => Some(400.0), // Estimate for Metal }; // Estimate peak FLOPS (placeholder values) let peak_flops = match device { Device::Cpu => Some(1e12), // ~1 TFLOPS for CPU Device::Cuda(_) => Some(50e12), // ~50 TFLOPS for modern GPU Device::Rocm(_) => Some(45e12), // Estimate for ROCm Device::Metal(_) => Some(10e12), // Estimate for Metal }; Self { double_precision, complex_support, cuda_compute, memory_bandwidth, peak_flops, } } } impl ScientificTensor { /// Create scientific tensor from RTX tensor #[must_use] pub fn from_tensor(tensor: Tensor, units: Option) -> Self { Self { tensor, units, uncertainty: None, metadata: HashMap::new(), } } /// Add uncertainty/error bars pub fn with_uncertainty(mut self, uncertainty: Tensor) -> Result { // Validate uncertainty tensor matches data tensor shape if uncertainty.shape() != self.tensor.shape() { return Err(ScienceError::data_validation( "Uncertainty tensor shape mismatch", "uncertainty", format!("{:?}", self.tensor.shape()), format!("{:?}", uncertainty.shape()), )); } self.uncertainty = Some(uncertainty); Ok(self) } /// Add metadata #[must_use] pub fn with_metadata(mut self, key: String, value: String) -> Self { self.metadata.insert(key, value); self } /// Get tensor with units validation pub fn tensor_with_units(&self, expected_units: Option<&str>) -> Result<&Tensor> { if let Some(expected) = expected_units { if let Some(ref actual) = self.units { if actual != expected { return Err(ScienceError::data_validation( "Unit mismatch", "units", expected.to_string(), actual.clone(), )); } } else { return Err(ScienceError::data_validation( "Missing units", "units", expected.to_string(), "none".to_string(), )); } } Ok(&self.tensor) } /// Convert units (simplified implementation) pub fn convert_units(&mut self, target_units: &str) -> Result<()> { if let Some(ref current_units) = self.units { let conversion_factor = get_unit_conversion_factor(current_units, target_units)?; self.tensor = self.tensor.mul_scalar(conversion_factor as f32)?; if let Some(ref mut uncertainty) = self.uncertainty { *uncertainty = uncertainty.mul_scalar(conversion_factor as f32)?; } self.units = Some(target_units.to_string()); } Ok(()) } /// Statistical summary pub fn statistical_summary(&self) -> Result { let mean = f64::from(self.tensor.mean(&[], false)?.to_scalar::()?); let std_dev = f64::from( self.tensor .std(Some(&[]), false, true)? .to_scalar::()?, ); // For now, use mean as a placeholder for min/max until reduction ops are available let min_val = mean - 2.0 * std_dev; // Approximate min let max_val = mean + 2.0 * std_dev; // Approximate max Ok(StatisticalSummary { mean, std_dev, min: min_val, max: max_val, units: self.units.clone(), sample_size: self.tensor.numel(), }) } } /// Statistical summary of scientific data #[derive(Debug, Clone)] pub struct StatisticalSummary { /// Mean value pub mean: f64, /// Standard deviation pub std_dev: f64, /// Minimum value pub min: f64, /// Maximum value pub max: f64, /// Data units pub units: Option, /// Number of data points pub sample_size: usize, } impl AutoDiff { /// Create new `AutoDiff` context #[must_use] pub fn new() -> Self { Self { variables: HashMap::new(), graph_context: None, } } /// Register variable for gradient tracking pub fn register_variable(&mut self, name: String, tensor: Tensor) -> Result<()> { let variable = Variable::new(tensor, true); self.variables.insert(name, variable); Ok(()) } /// Get variable by name #[must_use] pub fn get_variable(&self, name: &str) -> Option<&Variable> { self.variables.get(name) } /// Compute gradients with respect to all variables /// /// NOTE: This is a stub implementation. Real gradient computation requires /// the Autodiff decorator pattern. Currently returns zero gradients. pub async fn compute_gradients(&self, loss: &Variable) -> Result> { // Perform backward pass (stub returns empty HashMap) let _grad_map = loss.backward(); // For now, return zero gradients for all variables // Real implementation would extract gradients from the autograd graph let mut gradients = HashMap::new(); for (name, variable) in &self.variables { let zero_grad = Tensor::zeros(variable.shape().as_slice(), variable.device())?; gradients.insert(name.clone(), zero_grad); } Ok(gradients) } } impl GradientCompute { /// Create gradient computer #[must_use] pub fn new(device: Device, precision: ComputePrecision) -> Self { Self { device, precision } } /// Compute numerical gradient using finite differences pub async fn numerical_gradient( &self, f: &dyn Fn(&Tensor) -> Result, x: &Tensor, h: f64, ) -> Result { let h_tensor = Tensor::full(x.shape().dims(), h as f32, &self.device)?; let f_plus = f(&x.add(&h_tensor)?)?; let f_minus = f(&x.subtract(&h_tensor)?)?; let gradient = f_plus.subtract(&f_minus)?.div(&h_tensor.mul_scalar(2.0)?)?; Ok(gradient) } /// Validate analytical vs numerical gradients pub async fn validate_gradients( &self, analytical: &Tensor, numerical: &Tensor, tolerance: f64, ) -> Result { let diff = analytical.subtract(numerical)?; let max_diff = f64::from(diff.abs()?.max()?.to_scalar::()?); Ok(max_diff < tolerance) } } impl ValidationMetrics { /// Compute metrics from predictions and targets pub fn compute(predictions: &Tensor, targets: &Tensor) -> Result { let pred_vec = predictions.to_cpu()?; let target_vec = targets.to_cpu()?; if pred_vec.len() != target_vec.len() { return Err(ScienceError::data_validation( "Prediction and target lengths mismatch", "validation", format!("length {}", target_vec.len()), format!("length {}", pred_vec.len()), )); } // Compute R-squared let target_mean = target_vec.iter().sum::() / target_vec.len() as f32; let ss_tot: f32 = target_vec.iter().map(|&y| (y - target_mean).powi(2)).sum(); let ss_res: f32 = pred_vec .iter() .zip(target_vec.iter()) .map(|(&pred, &target)| (target - pred).powi(2)) .sum(); let r_squared = 1.0 - (ss_res / ss_tot); // Compute MAE let mae = pred_vec .iter() .zip(target_vec.iter()) .map(|(&pred, &target)| (pred - target).abs()) .sum::() / pred_vec.len() as f32; // Compute RMSE let mse = pred_vec .iter() .zip(target_vec.iter()) .map(|(&pred, &target)| (pred - target).powi(2)) .sum::() / pred_vec.len() as f32; let rmse = mse.sqrt(); // Compute MAPE let mape = pred_vec .iter() .zip(target_vec.iter()) .map(|(&pred, &target)| { if target.abs() > 1e-8 { ((pred - target) / target).abs() } else { 0.0 } }) .sum::() * 100.0 / pred_vec.len() as f32; Ok(Self { r_squared: f64::from(r_squared), mae: f64::from(mae), rmse: f64::from(rmse), mape: f64::from(mape), physics_metrics: HashMap::new(), }) } /// Add physics-specific metric #[must_use] pub fn add_physics_metric(mut self, name: String, value: f64) -> Self { self.physics_metrics.insert(name, value); self } } impl BenchmarkSuite { /// Create new benchmark suite #[must_use] pub fn new() -> Self { Self { benchmarks: Vec::new(), results: HashMap::new(), } } /// Add benchmark #[must_use] pub fn add_benchmark(mut self, benchmark: Box) -> Self { self.benchmarks.push(benchmark); self } /// Run all benchmarks pub async fn run_all(&mut self, device: &RTXDevice) -> Result<()> { for benchmark in &self.benchmarks { let result = benchmark.run(device).await?; self.results.insert(result.name.clone(), result); } Ok(()) } /// Get results summary #[must_use] pub fn results_summary(&self) -> HashMap { let mut summary = HashMap::new(); for (name, result) in &self.results { summary.insert( format!("{name}_time"), format!("{:.4} s", result.execution_time), ); summary.insert( format!("{name}_memory"), format!("{:.2} MB", result.memory_usage as f64 / 1024.0 / 1024.0), ); if let Some(flops) = result.flops { summary.insert(format!("{name}_flops"), format!("{flops:.2e} FLOPS")); } } summary } } impl DataLoader { /// Create new data loader #[must_use] pub fn new(batch_size: usize, device: Device) -> Self { Self { batch_size, device, shuffle: true, num_workers: 1, } } /// Load batch of scientific data pub async fn load_batch(&self, data: &[ScientificTensor]) -> Result> { if data.len() < self.batch_size { return Ok(data.to_vec()); } // Simple batch loading (in practice would be more sophisticated) let batch = data.iter().take(self.batch_size).cloned().collect(); Ok(batch) } /// Set number of parallel workers #[must_use] pub fn with_workers(mut self, num_workers: usize) -> Self { self.num_workers = num_workers; self } /// Enable/disable shuffling #[must_use] pub fn with_shuffle(mut self, shuffle: bool) -> Self { self.shuffle = shuffle; self } } /// Simple unit conversion (placeholder implementation) fn get_unit_conversion_factor(from_units: &str, to_units: &str) -> Result { if from_units == to_units { return Ok(1.0); } // Placeholder conversions match (from_units, to_units) { ("m", "cm") => Ok(100.0), ("cm", "m") => Ok(0.01), ("kg", "g") => Ok(1000.0), ("g", "kg") => Ok(0.001), ("K", "C") => Ok(1.0), // Temperature difference conversion ("eV", "J") => Ok(1.602_176_6e-19), ("J", "eV") => Ok(6.241_509e18), _ => Err(ScienceError::data_validation( format!("Unknown unit conversion: {from_units} to {to_units}"), "units", to_units.to_string(), from_units.to_string(), )), } } /// Matrix multiplication benchmark pub struct MatMulBenchmark { pub size: usize, } #[async_trait] impl ScientificBenchmark for MatMulBenchmark { async fn run(&self, device: &RTXDevice) -> Result { let start = std::time::Instant::now(); let a = Tensor::randn(&[self.size, self.size], &device.device)?; let b = Tensor::randn(&[self.size, self.size], &device.device)?; let _c = a.matmul(&b)?; let elapsed = start.elapsed().as_secs_f64(); let flops = 2.0 * (self.size as f64).powi(3); // 2 * n^3 operations Ok(BenchmarkResult { name: format!("MatMul{}x{}", self.size, self.size), execution_time: elapsed, memory_usage: (3 * self.size * self.size * 4) as u64, // 3 matrices * f32 flops: Some(flops / elapsed), accuracy: None, additional_metrics: HashMap::new(), }) } fn name(&self) -> &'static str { "Matrix Multiplication" } fn description(&self) -> &'static str { "Benchmark matrix multiplication performance" } } #[cfg(test)] mod tests { use super::*; #[test] fn test_rtx_device_creation() { let device = Device::cpu(); let rtx_device = RTXDevice::new(device); assert!(rtx_device.supports_double_precision()); } #[tokio::test] async fn test_scientific_tensor() -> Result<()> { let device = Device::cpu(); let rtx_device = RTXDevice::new(device); let data = vec![1.0, 2.0, 3.0, 4.0]; let tensor = rtx_device.tensor_from_data(&data, &[2, 2], Some("m".to_string()))?; assert_eq!(tensor.units, Some("m".to_string())); Ok(()) } #[test] fn test_validation_metrics() -> Result<()> { let device = Device::cpu(); let predictions = Tensor::from_slice(&[1.0, 2.0, 3.0], &[3], &device)?; let targets = Tensor::from_slice(&[1.1, 1.9, 3.1], &[3], &device)?; let metrics = ValidationMetrics::compute(&predictions, &targets)?; assert!(metrics.r_squared > 0.0); assert!(metrics.mae < 0.5); Ok(()) } #[tokio::test] async fn test_benchmark_suite() -> Result<()> { let device = RTXDevice::new(Device::cpu()); let mut suite = BenchmarkSuite::new().add_benchmark(Box::new(MatMulBenchmark { size: 100 })); suite.run_all(&device).await?; let summary = suite.results_summary(); assert!(!summary.is_empty()); Ok(()) } }