src/main.cpp

/**

 * @file main.cpp

 * @brief Main entry point for Docking@HOME application

 * 

 * @authors OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal

 * @version 1.0.0

 */

#include <iostream>
#include <string>
#include <vector>
#include <cstdlib>
#include "boinc_wrapper.h"
#include "autodock_gpu.cuh"

using namespace docking_at_home;

void print_banner() {
    std::cout << R"(

╔═══════════════════════════════════════════════════════════════╗

║                      Docking@HOME v1.0.0                      ║

║         Distributed Molecular Docking Platform                ║

║                                                               ║

║  Authors: OpenPeer AI, Riemann Computing Inc.,                ║

║           Bleunomics, Andrew Magdy Kamal                     ║

╚═══════════════════════════════════════════════════════════════╝

)" << std::endl;
}

void print_usage() {
    std::cout << "Usage: docking_at_home <command> [options]\n\n";
    std::cout << "Commands:\n";
    std::cout << "  worker     - Run as BOINC worker node\n";
    std::cout << "  server     - Run as BOINC server\n";
    std::cout << "  dock       - Perform local docking\n";
    std::cout << "  submit     - Submit job to distributed network\n";
    std::cout << "  status     - Check job status\n";
    std::cout << "  results    - Retrieve job results\n";
    std::cout << "  benchmark  - Run GPU benchmark\n";
    std::cout << "  version    - Show version information\n";
    std::cout << "  help       - Show this help message\n";
    std::cout << "\nExamples:\n";
    std::cout << "  docking_at_home dock --ligand ligand.pdbqt --receptor receptor.pdbqt\n";
    std::cout << "  docking_at_home worker --gpu-id 0\n";
    std::cout << "  docking_at_home submit --job-config config.json\n";
    std::cout << std::endl;
}

int run_worker(int argc, char* argv[]) {
    std::cout << "Starting BOINC worker node..." << std::endl;
    
    boinc::BOINCWrapper wrapper;
    
    if (!wrapper.initialize()) {
        std::cerr << "Failed to initialize BOINC worker" << std::endl;
        return 1;
    }
    
    wrapper.register_application("DockingAtHOME", "1.0.0");
    
    std::cout << "Worker node running. Press Ctrl+C to stop." << std::endl;
    
    // Main worker loop would go here
    // In production, this would continuously process tasks
    
    wrapper.finalize();
    
    return 0;
}

int run_server(int argc, char* argv[]) {
    std::cout << "Starting BOINC server..." << std::endl;
    
    boinc::BOINCServer server;
    
    if (!server.initialize("config/boinc_server.conf")) {
        std::cerr << "Failed to initialize BOINC server" << std::endl;
        return 1;
    }
    
    std::cout << "Server running. Press Ctrl+C to stop." << std::endl;
    
    // Server loop would go here
    
    return 0;
}

int run_docking(int argc, char* argv[]) {
    std::cout << "Running local docking..." << std::endl;
    
    // Parse arguments
    std::string ligand_file, receptor_file;
    int num_runs = 100;
    bool use_gpu = true;
    
    for (int i = 2; i < argc; i++) {
        std::string arg = argv[i];
        if (arg == "--ligand" && i + 1 < argc) {
            ligand_file = argv[++i];
        } else if (arg == "--receptor" && i + 1 < argc) {
            receptor_file = argv[++i];
        } else if (arg == "--runs" && i + 1 < argc) {
            num_runs = std::atoi(argv[++i]);
        } else if (arg == "--no-gpu") {
            use_gpu = false;
        }
    }
    
    if (ligand_file.empty() || receptor_file.empty()) {
        std::cerr << "Error: Both --ligand and --receptor are required" << std::endl;
        return 1;
    }
    
    std::cout << "Ligand: " << ligand_file << std::endl;
    std::cout << "Receptor: " << receptor_file << std::endl;
    std::cout << "Runs: " << num_runs << std::endl;
    std::cout << "GPU: " << (use_gpu ? "Enabled" : "Disabled") << std::endl;
    
    if (use_gpu) {
        autodock::AutoDockGPU gpu_docker;
        
        if (!gpu_docker.initialize(0)) {
            std::cerr << "GPU initialization failed, falling back to CPU" << std::endl;
            use_gpu = false;
        } else {
            std::cout << "\n" << gpu_docker.get_device_info() << std::endl;
            
            autodock::Ligand ligand;
            autodock::Receptor receptor;
            
            if (!gpu_docker.load_ligand(ligand_file, ligand)) {
                std::cerr << "Failed to load ligand" << std::endl;
                return 1;
            }
            
            if (!gpu_docker.load_receptor(receptor_file, receptor)) {
                std::cerr << "Failed to load receptor" << std::endl;
                return 1;
            }
            
            autodock::DockingParameters params;
            params.num_runs = num_runs;
            params.num_evals = 2500000;
            params.population_size = 150;
            params.rmsd_tolerance = 2.0f;
            params.max_generations = 27000;
            
            std::vector<autodock::DockingPose> poses;
            
            if (gpu_docker.dock(ligand, receptor, params, poses)) {
                std::cout << "\n=== Docking Results ===" << std::endl;
                std::cout << "Total poses: " << poses.size() << std::endl;
                
                if (!poses.empty()) {
                    std::cout << "\nTop 5 binding energies:" << std::endl;
                    for (size_t i = 0; i < std::min(poses.size(), size_t(5)); i++) {
                        std::cout << "  Rank " << (i+1) << ": " 
                                  << poses[i].binding_energy << " kcal/mol" << std::endl;
                    }
                }
                
                std::cout << "\n" << gpu_docker.get_performance_metrics() << std::endl;
            }
            
            gpu_docker.cleanup();
        }
    }
    
    return 0;
}

int run_benchmark(int argc, char* argv[]) {
    std::cout << "Running GPU benchmark..." << std::endl;
    
    autodock::AutoDockGPU gpu;
    
    if (!gpu.initialize(0)) {
        std::cerr << "GPU initialization failed" << std::endl;
        return 1;
    }
    
    std::cout << "\n=== GPU Information ===" << std::endl;
    std::cout << gpu.get_device_info() << std::endl;
    
    std::cout << "\n=== Benchmark Results ===" << std::endl;
    std::cout << "Running benchmark docking (100 runs)..." << std::endl;
    
    // Benchmark would run here
    
    std::cout << "\nBenchmark completed!" << std::endl;
    
    gpu.cleanup();
    
    return 0;
}

void show_version() {
    std::cout << "Docking@HOME v1.0.0\n";
    std::cout << "Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal\n";
    std::cout << "License: GPL-3.0\n";
    std::cout << "Built with:\n";
    std::cout << "  - AutoDock 4.2.6\n";
    std::cout << "  - BOINC\n";
    std::cout << "  - CUDA/CUDPP\n";
    std::cout << "  - The Decentralized Internet SDK\n";
    std::cout << "  - Cloud Agents\n";
}

int main(int argc, char* argv[]) {
    print_banner();
    
    if (argc < 2) {
        print_usage();
        return 0;
    }
    
    std::string command = argv[1];
    
    if (command == "worker") {
        return run_worker(argc, argv);
    } else if (command == "server") {
        return run_server(argc, argv);
    } else if (command == "dock") {
        return run_docking(argc, argv);
    } else if (command == "benchmark") {
        return run_benchmark(argc, argv);
    } else if (command == "version") {
        show_version();
        return 0;
    } else if (command == "help") {
        print_usage();
        return 0;
    } else {
        std::cerr << "Unknown command: " << command << std::endl;
        print_usage();
        return 1;
    }
    
    return 0;
}