CrystalFpScatterplot.h

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#ifndef CRYSTALFPSCATTERPLOT_H
#define CRYSTALFPSCATTERPLOT_H

#include "CrystalFp.h"
namespace cfp
{

class CrystalFpScatterplot
{
public:
    CrystalFpScatterplot();

    ~CrystalFpScatterplot();
    

    void setNamedParam(const std::string& aName, const std::string& aValue);

    size_t initScatterplot(const CrystalFp *aCfp);

    enum ValueType
    {
        VAL_TOTAL_ENERGY,       
        VAL_PER_ATOM_ENERGY,    
        VAL_STRESS,             
        VAL_GROUP,              
        VAL_STEP                
    };

    void getPoints(float* aCoords) const;

    void getValues(float* aValues, ValueType aValueType) const;
    
    float stepScatterplot(float aTimestep);

    void perturbPositions(void);

    enum DiagnosticType
    {
        DIAG_DISTANCES,         
        DIAG_BINNED_DISTANCES,  
        DIAG_DO_NOTHING         
    };

    size_t initDiagnostic(DiagnosticType aDiagnostic);

    void getDiagnosticValues(float* aCoords, float* aValues) const;

    void dumpParams(void) const;

private:
    void colorByGroup(size_t aNumPoints, float *aResult) const;
    float computeCost(void) const;

private:
    const CrystalFp* mCrystalFp;

private:
    struct CrystalFpScatterplotImpl;
    struct CrystalFpScatterplotImpl* mPimpl;
};

}
#endif