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: 6d5aba983d4d59b45bccc248fadc51d481872df4 | MSPARSER_REL_2_8_1-0-gea32989045 $
 * @(#)$Date: 2019-04-23 16:05:56 +0100 $
##############################################################################
 */

#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, double> & bucketAreas,  // 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;
#ifndef SWIG

            bool getBucket(int index, unsigned & scanId, double & area) const;
#else // SWIG Multiple return values
            bool getBucket(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();

            // \endcond
    };
 // end of quantitation_group
    //=========================================================================

} // namespace matrix_science

#endif // MS_MS1QUANT_CHARGE_STATE_HPP

/*------------------------------- End of File -------------------------------*/