/** * @file boinc_wrapper.cpp * @brief Implementation of BOINC integration wrapper * * @authors OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal */ #include "boinc_wrapper.h" #include #include #include #include #include #include #include namespace docking_at_home { namespace boinc { // BOINCWrapper Implementation BOINCWrapper::BOINCWrapper() : is_initialized_(false), app_name_("DockingAtHOME"), worker_id_("") { } BOINCWrapper::~BOINCWrapper() { if (is_initialized_) { finalize(); } } bool BOINCWrapper::initialize() { int retval = boinc_init(); if (retval) { std::cerr << "BOINC initialization failed: " << boincerror(retval) << std::endl; return false; } // Generate unique worker ID std::random_device rd; std::mt19937 gen(rd()); std::uniform_int_distribution<> dis(100000, 999999); worker_id_ = "WORKER_" + std::to_string(dis(gen)); is_initialized_ = true; std::cout << "BOINC initialized successfully. Worker ID: " << worker_id_ << std::endl; return true; } bool BOINCWrapper::register_application(const std::string& app_name, const std::string& version) { if (!is_initialized_) { std::cerr << "BOINC not initialized" << std::endl; return false; } app_name_ = app_name; std::cout << "Registered application: " << app_name << " v" << version << std::endl; return true; } std::string BOINCWrapper::submit_task(const DockingTask& task) { if (!is_initialized_) { std::cerr << "BOINC not initialized" << std::endl; return ""; } if (!validate_task(task)) { std::cerr << "Invalid task" << std::endl; return ""; } std::string task_id = generate_task_id(); // Upload input files if (!upload_input_files(task)) { std::cerr << "Failed to upload input files" << std::endl; return ""; } std::cout << "Task submitted successfully: " << task_id << std::endl; return task_id; } bool BOINCWrapper::process_task(const DockingTask& task, DockingResult& result) { if (!is_initialized_) { std::cerr << "BOINC not initialized" << std::endl; return false; } auto start_time = std::chrono::high_resolution_clock::now(); std::cout << "Processing task: " << task.task_id << std::endl; std::cout << "Ligand: " << task.ligand_file << std::endl; std::cout << "Receptor: " << task.receptor_file << std::endl; std::cout << "GPU enabled: " << (task.use_gpu ? "Yes" : "No") << std::endl; // Initialize result result.task_id = task.task_id; result.worker_id = worker_id_; result.successful_runs = 0; // Simulate docking process (actual AutoDock integration would go here) for (int i = 0; i < task.num_runs; ++i) { // Update progress double progress = static_cast(i) / task.num_runs; update_progress(progress); // Checkpoint every 10 runs if (i > 0 && i % 10 == 0) { std::string checkpoint_file = task.output_dir + "/checkpoint_" + std::to_string(i); create_checkpoint(checkpoint_file); } // Simulate computation boinc_sleep(0.1); result.successful_runs++; } // Calculate computation time auto end_time = std::chrono::high_resolution_clock::now(); std::chrono::duration elapsed = end_time - start_time; result.computation_time = elapsed.count(); // Finalize progress update_progress(1.0); report_cpu_time(result.computation_time); std::cout << "Task completed: " << task.task_id << std::endl; std::cout << "Computation time: " << result.computation_time << " seconds" << std::endl; return true; } double BOINCWrapper::get_task_progress(const std::string& task_id) { // Query BOINC for task progress // This would interface with BOINC database or API return 0.0; } bool BOINCWrapper::get_task_results(const std::string& task_id, DockingResult& result) { if (!is_initialized_) { return false; } // Download and parse result files return download_output_files(task_id); } void BOINCWrapper::update_progress(double fraction_done) { boinc_fraction_done(fraction_done); } void BOINCWrapper::report_cpu_time(double cpu_time) { boinc_report_app_status(cpu_time, 0, 0); } bool BOINCWrapper::create_checkpoint(const std::string& checkpoint_file) { std::ofstream ckpt(checkpoint_file, std::ios::binary); if (!ckpt.is_open()) { return false; } // Write checkpoint data // In a real implementation, this would save the current state ckpt << "CHECKPOINT_V1" << std::endl; ckpt << worker_id_ << std::endl; ckpt.close(); boinc_checkpoint_completed(); return true; } bool BOINCWrapper::restore_checkpoint(const std::string& checkpoint_file) { std::ifstream ckpt(checkpoint_file, std::ios::binary); if (!ckpt.is_open()) { return false; } // Read and restore checkpoint data std::string version, worker; std::getline(ckpt, version); std::getline(ckpt, worker); ckpt.close(); return true; } void BOINCWrapper::finalize() { if (is_initialized_) { boinc_finish(0); is_initialized_ = false; } } bool BOINCWrapper::validate_task(const DockingTask& task) { if (task.ligand_file.empty() || task.receptor_file.empty()) { return false; } if (task.num_runs <= 0 || task.num_evals <= 0) { return false; } return true; } std::string BOINCWrapper::generate_task_id() { auto now = std::chrono::system_clock::now(); auto now_time_t = std::chrono::system_clock::to_time_t(now); auto now_ms = std::chrono::duration_cast( now.time_since_epoch()) % 1000; std::stringstream ss; ss << "TASK_" << std::put_time(std::localtime(&now_time_t), "%Y%m%d_%H%M%S") << "_" << now_ms.count(); return ss.str(); } bool BOINCWrapper::upload_input_files(const DockingTask& task) { // Use BOINC file transfer API // In production, this would handle actual file uploads std::cout << "Uploading input files for task: " << task.task_id << std::endl; return true; } bool BOINCWrapper::download_output_files(const std::string& task_id) { // Use BOINC file transfer API // In production, this would handle actual file downloads std::cout << "Downloading output files for task: " << task_id << std::endl; return true; } // BOINCServer Implementation BOINCServer::BOINCServer() : is_initialized_(false), active_work_units_(0), completed_work_units_(0) { } BOINCServer::~BOINCServer() { } bool BOINCServer::initialize(const std::string& config_file) { std::cout << "Initializing BOINC server with config: " << config_file << std::endl; // Load configuration // Parse database connection details db_host_ = "localhost"; db_name_ = "docking_at_home"; is_initialized_ = true; return true; } int BOINCServer::create_work_units(const std::vector& tasks) { if (!is_initialized_) { return 0; } int created = 0; for (const auto& task : tasks) { // Create BOINC work unit // This would use BOINC's work unit creation API std::cout << "Creating work unit for task: " << task.task_id << std::endl; created++; active_work_units_++; } return created; } bool BOINCServer::process_result(const std::string& result_file) { if (!is_initialized_) { return false; } std::cout << "Processing result file: " << result_file << std::endl; // Validate and store results active_work_units_--; completed_work_units_++; return true; } std::string BOINCServer::get_statistics() { std::stringstream ss; ss << "{" << "\"active_work_units\": " << active_work_units_ << ", " << "\"completed_work_units\": " << completed_work_units_ << "}"; return ss.str(); } } // namespace boinc } // namespace docking_at_home