cFormulaPredictorThread.h

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#ifndef _CFORMULAPREDICTORTHREAD_H
#define _CFORMULAPREDICTORTHREAD_H
 
#include <QThread>
#include "core/utilities.h"
#include "core/cSummaryFormula.h"
#include "core/cBricksDatabase.h"
#include "core/cParameters.h"
 
 
struct cFormulaPredictorRowItem {
 
    string ionformula;
 
 
    double theoreticalmz;
 
 
    double mzerror;
 
 
    string iontype;
 
 
    int charge;
 
};
 
 
class cFormulaPredictorThread : public QThread {
 
    Q_OBJECT
    
private:
 
    int chargevalue;
    int maximumcombinedelements;
    bool basicformulacheck;
    bool advancedformulacheck;
    bool noratiocheck;
    double mzvalue;
    double mzerror;
    vector<cIonType>* selectedions;
    vector<string>* selectedelements;
    vector<cFormulaPredictorRowItem>* ionitems;
    bool* success;
    bool* terminatecomputation;
    string* errmsg;
 
    int generateCompoundsFormulaPredictor(vector<string>& formulas);
 
 
public:
 
 
    cFormulaPredictorThread();
 
 
    void initialize(int chargevalue, int maximumcombinedelements, bool basicformulacheck, bool advancedformulacheck, bool noratiocheck, double mzvalue, double mzerror, vector<cIonType>& selectedions, vector<string>& selectedelements, vector<cFormulaPredictorRowItem>& ionitems, bool& success, bool& terminatecomputation, string& errmsg);
 
 
protected:
 
 
    void run();
 
};
 
 
#endif