PeptDeepMS2Inference.h

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// Copyright (c) 2002-present, OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Satyam Yadav $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <string>
#include <vector>
#include <cstdint>
#include <OpenMS/config.h>
#include <OpenMS/ML/ONNX/ONNXPredictorBase.h>
 
namespace OpenMS {
 
class OPENMS_DLLAPI PeptDeepMS2Inference {
public:
    explicit PeptDeepMS2Inference(const std::string& model_path, int threads = 4, size_t batch_size = 500);
 
    ~PeptDeepMS2Inference();
 
    std::vector<std::vector<float>> predictMS2(
        const std::vector<std::string>& peptides,
        const std::vector<float>& charges,
        const std::vector<float>& nces,
        const std::vector<int64_t>& instrument_indices);
 
    static constexpr size_t ION_CHANNELS = 8;
    enum Channel : size_t { B_Z1 = 0, B_Z2 = 1, Y_Z1 = 2, Y_Z2 = 3 };
    static constexpr size_t NO_ION = static_cast<size_t>(-1);
 
    static size_t ionIndex(size_t length, char type, size_t ordinal, int charge, size_t channels = ION_CHANNELS);
 
private:
    ONNXPredictorBase model_;
    size_t batch_size_;
};
 
} // namespace OpenMS