ms_ms1quant_charge_state.hpp

/*
##############################################################################
# file: ms_fitexy_result.hpp
# 'msparser' toolkit
# 
##############################################################################
# COPYRIGHT NOTICE
# Copyright 1998-2014 Matrix Science Limited  All Rights Reserved.
#
##############################################################################
 * @(#)$Source: parser/inc/ms_ms1quant_charge_state.hpp $
 * @(#)$Revision: c462f7f06ab9626f3809cf58ed4501d0305d1696 | MSPARSER_REL_3_0_0-2024-09-24-0-g93ebaeb4f4 $
 * @(#)$Date: 2022-02-24 23:12:28 +0000 $
##############################################################################
 */
 
#ifndef MS_MS1QUANT_CHARGE_STATE_HPP
#define MS_MS1QUANT_CHARGE_STATE_HPP
 
 
namespace matrix_science
{
    //=========================================================================
    class ms_ms1quant_charge_state_body;
 
 
    class MS_MASCOTRESFILE_API ms_ms1quant_charge_state :
        public ms_handle
    {
        public:
            ms_ms1quant_charge_state();
 
            ms_ms1quant_charge_state(const ms_ms1quant_charge_state_body & body);
 
#ifndef SWIG
            ms_ms1quant_charge_state_body * body();
            const ms_ms1quant_charge_state_body * body() const;
 
            ms_ms1quant_charge_state(const double correctSppWidthMin,
                                     const double correctSppWidthMax,
                                     const double correctSppWidth,
                                     const double bucketWidth,
                                     const double maxAlignment,
                                     const double matchedRho,
                                     const double matchedFraction,
                                     const double totalIntensity,
                                     const std::map<int, std::map<int, double>> & bucketAreas,  // file_index -> scanId -> area
                                     const std::vector<double>   & calcMzVar,                // row matrix calcmz
                                     const std::vector<int>     & idx2Comp
                                     
                );
#endif
 
            double getCorrectedMinSPPwidth() const;
 
            double getCorrectedMaxSPPwidth() const;
 
            double getCorrectedSPPwidth() const;
 
            double getBucketWidth() const;
 
            double getMaxAlignment() const;
 
            double getMatchedRho() const;
 
            double getMatchedFraction() const;
 
            double getTotalIntensity() const;
 
            int getNumberOfBuckets(const int file_index = ms_quant_file_index::file_index_value_not_set) const;
#ifndef SWIG
            bool getBucket(int index, unsigned & scanId, double & area) const;
 
            bool getBucket(const int file_index, int index, unsigned & scanId, double & area) const;
#else // SWIG Multiple return values
            bool getBucket(int index, unsigned & OUTPUT, double & OUTPUT) const;
            bool getBucket(const int file_index, int index, unsigned & OUTPUT, double & OUTPUT) const;
#endif
            // \cond INTERNAL
 
            void setCorrectedMinSPPwidth(double width);
 
            void setCorrectedMaxSPPwidth(double width);
 
            void setCorrectedSPPwidth(double width) ;
 
            void setBucketWidth(double width);
 
            void setMaxAlignment(double alignemnt);
 
            void setMatchedRho(double rho);
 
            void setMatchedFraction(double fraction);
 
            void setTotalIntensity(double intensity);
 
            std::vector<double> & getCalcMz();
 
            const std::vector<double> & getCalcMz() const;
 
            std::vector<int> & getIdx2Comp();
 
            int getIdx2Comp(std::size_t index) const;
 
            std::map<int, double> & getBucketAreas(const int file_index = ms_quant_file_index::file_index_value_not_set);
 
            // \endcond
    };
 // end of quantitation_group
    //=========================================================================
 
} // namespace matrix_science
 
#endif // MS_MS1QUANT_CHARGE_STATE_HPP
 
/*------------------------------- End of File -------------------------------*/