ms_umod_composition.hpp

/*
##############################################################################
# file: ms_umod_composition.hpp                                                #
# 'msparser' toolkit                                                         #
# Represents 'composition_t' type from unimod.xml file                       #
##############################################################################
# COPYRIGHT NOTICE                                                           #
# Copyright 1998-2006 Matrix Science Limited  All Rights Reserved.           #
#                                                                            #
##############################################################################
 * @(#)$Source: parser/inc/ms_umod_composition.hpp $
 * @(#)$Revision: 1b450440f9c97e1e41d0fc6016a27d68951d4532 | MSPARSER_REL_3_0_0-2024-09-24-0-g93ebaeb4f4 $
 * @(#)$Date: 2018-07-30 16:23:53 +0100 $
##############################################################################
 */
 
#ifndef MS_UMOD_COMPOSITION_HPP
#define MS_UMOD_COMPOSITION_HPP
 
 
#include <string>
#include <vector>
 
// forward declarations
namespace msparser_internal {
    class ms_umod_xmlloader;
}
 
namespace matrix_science {
 
    class ms_umod_elemref; // forward declaration
    class ms_quant_composition; // forward declaration
    class ms_quant_component;  // forward declaration
    class ms_umod_configfile;  // forward declaration
    class ms_xml_schema; // forward declaration
 
 
    class MS_MASCOTRESFILE_API ms_umod_composition: public ms_xml_IValidatable
    {
        friend class msparser_internal::ms_umod_xmlloader;
        friend class ms_umod_configfile;
 
    public:
        ms_umod_composition();
 
        ms_umod_composition(const ms_umod_composition& src);
 
        ms_umod_composition(const ms_quant_composition& src, const ms_umod_configfile& umodFile);
 
        void updateMasses(const ms_umod_configfile& umodFile, const ms_quant_component& quantComp);
 
        virtual ~ms_umod_composition();
 
        void defaultValues();
 
        void copyFrom(const ms_umod_composition* right);
 
        void copyFrom(const ms_quant_composition* right, const ms_umod_configfile& umodFile);
 
#ifndef SWIG
        ms_umod_composition& operator=(const ms_umod_composition& right);
#endif
        virtual std::string getSchemaType() const;
 
        virtual std::string validateShallow(const ms_xml_schema *pSchemaFileObj) const;
 
        virtual std::string validateDeep(const ms_xml_schema *pSchemaFileObj) const;
 
 
        int getNumberOfElemRefs() const;
 
        void clearElemRefs();
 
        void appendElemRef(const ms_umod_elemref *elemref);
 
        const ms_umod_elemref* getElemRef(const int idx) const;
 
        bool updateElemRef(const int idx, const ms_umod_elemref *elemref);
 
        bool deleteElemRef(const int idx);
 
        std::string getElemRefSchemaType() const;
 
 
        bool haveCompositionString() const;
 
        std::string getCompositionString() const;
 
        void setCompositionString(const char* value);
 
        void dropCompositionString();
 
        std::string getCompositionStringSchemaType() const;
 
 
        bool haveAvgeMass() const;
 
        double getAvgeMass() const;
 
        void setAvgeMass(const double value);
 
        void dropAvgeMass();
 
        std::string getAvgeMassSchemaType() const;
 
 
        bool haveMonoMass() const;
 
        double getMonoMass() const;
 
        void setMonoMass(const double value);
 
        void dropMonoMass();
 
        std::string getMonoMassSchemaType() const;
 
        bool isSameAs(const ms_umod_composition& right) const;
 
    private:
 
        typedef std::vector< ms_umod_elemref* > elemref_vector;
        elemref_vector _elemRefs;
 
        std::string _composition;
        bool _composition_set;
 
        double _avgeMass;
        bool _avgeMass_set;
 
        double _monoMass;
        bool _monoMass_set;
    }; // class ms_umod_composition
 // end of config_group
 
} // namespace matrix_science
 
#endif // MS_UMOD_COMPOSITION_HPP
 
/*------------------------------- End of File -------------------------------*/