docs(workflows): Add documentation for workflows module with detailed overview and key capabilities

TKanX · TKanX · commit d7bd8618d70d · 2025-09-06T20:57:50.000-07:00
diff --git a/crates/scream-core/src/workflows/mod.rs b/crates/scream-core/src/workflows/mod.rs
@@ -1 +1,29 @@
+//! # Workflows Module
+//!
+//! This module provides high-level workflow implementations that orchestrate complete
+//! optimization processes for protein side-chain placement in SCREAM++.
+//!
+//! ## Overview
+//!
+//! Workflows are the top-level entry points for users of SCREAM++. They encapsulate
+//! the entire optimization pipeline, from initial setup through final result generation.
+//! Each workflow handles resource loading, parameter validation, progress reporting,
+//! and result organization, providing a clean and simple API for complex optimization tasks.
+//!
+//! ## Architecture
+//!
+//! The module is organized around specific optimization workflows:
+//!
+//! - **Placement Workflow** ([`place`]) - Complete side-chain conformation optimization
+//!   including clash resolution, simulated annealing, and refinement phases.
+//!
+//! ## Key Capabilities
+//!
+//! - **End-to-end optimization** from molecular input to optimized conformations
+//! - **Resource management** including forcefield, topology, and rotamer library loading
+//! - **Progress monitoring** with detailed phase and task reporting
+//! - **Result organization** with sorted solutions and energy analysis
+//! - **Error handling** with comprehensive diagnostic information
+//! - **Flexible configuration** supporting various optimization strategies
+
 pub mod place;
