ModificationDefinitionsSet.h

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#ifndef OPENMS_CHEMISTRY_MODIFICATIONDEFINITIONSSET_H
#define OPENMS_CHEMISTRY_MODIFICATIONDEFINITIONSSET_H

#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/DATASTRUCTURES/StringList.h>
#include <OpenMS/CHEMISTRY/ModificationDefinition.h>
#include <OpenMS/CHEMISTRY/AASequence.h>

#include <set>

namespace OpenMS
{
  class OPENMS_DLLAPI ModificationDefinitionsSet
  {
public:


    ModificationDefinitionsSet();

    ModificationDefinitionsSet(const ModificationDefinitionsSet & rhs);

    ModificationDefinitionsSet(const String & fixed_modifications, const String & variable_modifications = "");

    ModificationDefinitionsSet(const StringList & fixed_modifications, const StringList & variable_modifications = StringList::create(""));

    virtual ~ModificationDefinitionsSet();


    void setMaxModifications(Size max_mod);

    Size getMaxModifications() const;

    Size getNumberOfModifications() const;

    Size getNumberOfFixedModifications() const;

    Size getNumberOfVariableModifications() const;

    void addModification(const ModificationDefinition & mod_def);

    void setModifications(const std::set<ModificationDefinition> & mod_defs);

    void setModifications(const String & fixed_modifications, const String & variable_modifications);

    void setModifications(const StringList & fixed_modifications, const StringList & variable_modifications);

    std::set<ModificationDefinition> getModifications() const;

    const std::set<ModificationDefinition> & getFixedModifications() const;

    const std::set<ModificationDefinition> & getVariableModifications() const;

    std::set<String> getModificationNames() const;

    std::set<String> getFixedModificationNames() const;

    std::set<String> getVariableModificationNames() const;


    ModificationDefinitionsSet & operator=(const ModificationDefinitionsSet & element);


    bool isCompatible(const AASequence & peptide) const;

    bool operator==(const ModificationDefinitionsSet & rhs) const;

    bool operator!=(const ModificationDefinitionsSet & rhs) const;


protected:

    std::set<ModificationDefinition> variable_mods_;

    std::set<ModificationDefinition> fixed_mods_;

    Size max_mods_per_peptide_;
  };


} // namespace OpenMS

#endif