start.py

#!/usr/bin/env python3
"""
Docking@H║  ║  �🧬 AutoDock Suite 4.2.6 Integration                                ║
║  🚀 CUDA/CUDPP GPU Acceleration                                      ║
║  🌐 BOINC Distributed Computing                                      ║
║  🔗 Decentralized Internet SDK                                       ║
║  🤖 Cloud Agents AI Orchestration                                    ║oDock Suite 4.2.6 Integration                                ║
║  🚀 CUDA/CUDPP GPU Acceleration                                      ║
║  🌐 BOINC Distributed Computing                                      ║
║  🔗 Decentralized Internet SDK                                       ║
║  🤖 Cloud Agents AI Orchestration                                    ║ Complete Launch Script

This script starts the full Docking@HOME platform including:
- AutoDock GPU integration
- Web-based GUI
- Real-time job monitoring
- Distributed computing support

Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal
"""

import sys
import asyncio
import argparse
from pathlib import Path

# Add parent directory to path
sys.path.insert(0, str(Path(__file__).parent))

from docking_at_home.gui import start_gui


def print_banner():
    """Print startup banner"""
    banner = """
╔═══════════════════════════════════════════════════════════════════════╗
║                                                                       ║
║                         Docking@HOME v1.0                            ║
║                                                                       ║
║        Distributed Molecular Docking with GPU Acceleration           ║
║                                                                       ║
║  Authors:  OpenPeer AI                                                ║
║            Riemann Computing Inc.                                    ║
║            Bleunomics                                                ║
║            Andrew Magdy Kamal                                        ║
║                                                                       ║
║  🧬 AutoDock Suite 4.2.6 Integration                                 ║
║  🚀 CUDA/CUDPP GPU Acceleration                                      ║
║  🌐 BOINC Distributed Computing                                      ║
║  🔗 The Decentralized Internet SDK                                   ║
║  🤖 Cloud Agents AI Orchestration                                    ║
║                                                                       ║
╚═══════════════════════════════════════════════════════════════════════╝
    """
    print(banner)


def main():
    """Main entry point"""
    
    parser = argparse.ArgumentParser(
        description="Docking@HOME - Distributed Molecular Docking Platform",
        formatter_class=argparse.RawDescriptionHelpFormatter,
        epilog="""
Examples:
  # Start GUI server (default)
  python start.py
  
  # Start on custom host/port
  python start.py --host 0.0.0.0 --port 8888
  
  # Show help
  python start.py --help

Support:
  📧 Email: andrew@bleunomics.com
  🤗 Issues: https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions
  📚 Docs: https://huggingface.co/OpenPeerAI/DockingAtHOME
        """
    )
    
    parser.add_argument(
        '--host',
        default='localhost',
        help='Host to bind the server to (default: localhost)'
    )
    
    parser.add_argument(
        '--port',
        type=int,
        default=8080,
        help='Port to bind the server to (default: 8080)'
    )
    
    parser.add_argument(
        '--workers',
        type=int,
        default=2,
        help='Number of concurrent worker tasks (default: 2)'
    )
    
    parser.add_argument(
        '--debug',
        action='store_true',
        help='Enable debug mode'
    )
    
    parser.add_argument(
        '--no-browser',
        action='store_true',
        help="Don't automatically open browser"
    )
    
    args = parser.parse_args()
    
    # Print banner
    print_banner()
    
    # Check dependencies
    try:
        import fastapi
        import uvicorn
        import websockets
    except ImportError as e:
        print("❌ Missing required dependencies!")
        print("\nPlease install:")
        print("  pip install -r requirements.txt")
        print("\nOr install manually:")
        print("  pip install fastapi uvicorn[standard] websockets python-multipart")
        sys.exit(1)
    
    # Check AutoDock
    import shutil
    autodock_found = False
    for exe in ['autodock_gpu', 'autodock4', 'autodock']:
        if shutil.which(exe):
            print(f"✅ Found AutoDock: {exe}")
            autodock_found = True
            break
    
    if not autodock_found:
        print("⚠️  AutoDock not found in PATH")
        print("   Running in simulation mode")
        print("   To use real AutoDock, install from:")
        print("   https://autodock.scripps.edu/")
    
    # Check CUDA
    if shutil.which('nvidia-smi'):
        print("✅ CUDA GPU detected")
    else:
        print("⚠️  CUDA not detected - CPU mode only")
    
    print("\n" + "="*70)
    print(f"🚀 Starting server on http://{args.host}:{args.port}")
    print("="*70 + "\n")
    
    # Open browser
    if not args.no_browser:
        import webbrowser
        import threading
        
        def open_browser():
            import time
            time.sleep(1.5)  # Wait for server to start
            webbrowser.open(f"http://{args.host}:{args.port}")
        
        threading.Thread(target=open_browser, daemon=True).start()
    
    # Start GUI server
    try:
        start_gui(host=args.host, port=args.port)
    except KeyboardInterrupt:
        print("\n\n👋 Server stopped. Thank you for using Docking@HOME!")
    except Exception as e:
        print(f"\n❌ Error: {e}")
        if args.debug:
            raise
        sys.exit(1)


if __name__ == "__main__":
    main()