chromoconditions.h

#ifndef CHROMOCONDITION_H
#define CHROMOCONDITION_H
 
#include <string>
#include <utility>
#include <vector>
 
#include "biolcccexception.h"
#include "gradient.h"
 
namespace BioLCCC
{
 
class ChromoConditionsException : public BioLCCCException
{
public:
    ChromoConditionsException(std::string message);
};
 
 
class ChromoConditions
{
public:
 
 
    ChromoConditions(double iColumnLength = 150.0,
                     double iColumnDiameter = 0.075,
                     double iColumnPoreSize = 100.0,
                     Gradient iGradient = Gradient(0.0, 50.0, 60.0),
                     double iSecondSolventConcentrationA = 2.0,
                     double iSecondSolventConcentrationB = 80.0,
                     double iDelayTime = 0.0,
                     double iFlowRate = 0.0003,
                     double iDV = 0.0,
                     double iColumnRelativeStrength = 1.0,
                     double iColumnVpToVtot = 0.5,
                     double iColumnPorosity = 0.9,
                     double iTemperature = 293.0);
 
 
    double columnLength() const;
 
 
    void setColumnLength(double newColumnLength);
 
    double columnDiameter() const;
 
    void setColumnDiameter(double newColumnDiameter);
 
    double columnPoreSize() const;
 
    void setColumnPoreSize(double newColumnPoreSize);
 
    double columnVpToVtot() const;
 
    void setColumnVpToVtot(double newColumnVpToVtot);
 
 
    double columnPorosity() const;
 
 
    void setColumnPorosity(double newColumnPorosity);
 
    double columnTotalVolume() const;
 
    double columnInterstitialVolume() const;
    
    double columnPoreVolume() const;
 
    double temperature() const;
 
    void setTemperature(double newTemperature);
 
 
    double columnRelativeStrength() const;
 
 
    void setColumnRelativeStrength(double newColumnRelativeStrength);
 
    double flowRate() const;
 
    void setFlowRate(double newFlowRate);
 
 
    double dV() const;
 
 
    void setDV(double newDV);
 
 
    double delayTime() const;
 
 
    void setDelayTime(double newDelayTime);
 
    double secondSolventConcentrationA() const;
 
    void setSecondSolventConcentrationA(
        double newSecondSolventConcentrationA);
 
    double secondSolventConcentrationB() const;
 
    void setSecondSolventConcentrationB(
        double newSecondSolventConcentrationB);
 
    Gradient gradient() const;
 
    void setGradient(Gradient newGradient);
 
    bool mixingCorrection() const;
    
    void setMixingCorrection(bool flag);
 
    /*
        Returns the volume concentration of the second solvent at time points 
        separated by dV / flowRate. 
        If mixingCorrection==True the actual concentration 
        of the second solvent is calculated from the differential equation
        describing accumulation of a substance in a finite chamber with equal 
        input and output flows:
        d[SS] / dt = flowRate / (V0 + Vp) * ([SS]pump - [SS]),
        where [SS] is the actual second solvent concentration in the column and
        [SS]pump is the concentration of the second solvent in the pumped 
        solution.
        Otherwise, the solvent composition in the column corresponds to the 
        immediate composition of the solvent pumped in the column, i.e.
        [SS] = [SS]pump.
        
        If elution is isocratic, the series contains a single point.
    */
    const std::vector<double> & SSConcentrations() const;
 
private:
    double mColumnLength;
    double mColumnDiameter;
    double mColumnPoreSize;
    double mColumnVpToVtot;
    double mColumnPorosity;
    double mColumnTotalVolume;
    double mColumnInterstitialVolume;
    double mColumnPoreVolume;
    double mTemperature;
    double mColumnRelativeStrength;
    double mFlowRate;
    double mDV;
    double mDelayTime;
    Gradient mGradient;
    double mSecondSolventConcentrationA;
    double mSecondSolventConcentrationB;
    bool mMixingCorrection;
 
    std::vector<double> mSSConcentrations;
 
    void recalculateVolumes();
    void recalculateSSConcentrations();
};
 
}
 
#endif