chemicalgroup.h

#ifndef AMINOACID_H
#define AMINOACID_H
 
#include <string>
 
namespace BioLCCC
{
 
 
class ChemicalGroup
{
 
public:
 
    ChemicalGroup(std::string name = "",
                  std::string label = "",
                  double bindEnergy = 0.0,
                  double averageMass = 0.0,
                  double monoisotopicMass = 0.0,
                  double bindArea = 1.0
                 );
 
 
    std::string name() const;
 
 
    std::string label() const;
 
 
    double averageMass() const;
 
 
    double monoisotopicMass() const;
 
 
    double bindEnergy() const;
 
 
    double bindArea() const;
 
 
    bool isNTerminal() const;
 
    bool isCTerminal() const;
 
    bool isAminoAcid() const;
 
    void setName(std::string newName);
 
    //void setLabel(std::string newLabel);
 
    void setBindEnergy(double newBindEnergy);
 
    void setBindArea(double newBindArea);
 
    void setAverageMass(double newAverageMass);
 
    void setMonoisotopicMass(double newMonoisotopicMass);
 
private:
    std::string mName;
    std::string mLabel;
    double mBindEnergy;
    double mBindArea;
    double mAverageMass;
    double mMonoisotopicMass;
};
 
}
 
#endif