chemicalshift.h

/***************************************************************************
                          chemicalshift.h  -  description
                             -------------------
    author               : Armando Navarro-Vazquez
    email                : armando.deus@gmail.com
 ***************************************************************************/

/***************************************************************************
 *                                                                         *
 *   This program is free software; you can redistribute it and/or modify  *
 *   it under the terms of the GNU General Public License as published by  *
 *   the Free Software Foundation; either version 2 of the License, or     *
 *   (at your option) any later version.                                   *
 *                                                                         *
 ***************************************************************************/

#ifndef MAGNES_CHEMICALSHIFT_H
#define MAGNES_CHEMICALSHIFT_H

#include "couplingconstant.h"

namespace magnes
{
class MAGNES_CORE_API ChemicalShift {
public:
public:
    ChemicalShift(size_t i);
    ChemicalShift(size_t i,double ev);
    ChemicalShift(size_t i, double ev,double err);
    double AverageValue() const { return _averagevalue; }
    double ExperimentalValue() const { return _experimentalvalue; }
    void SetExperimentalValue(double ev);
    bool HasExperimentalValue() const { return _hasexperimentalvalue; }
    void SetAverageValue(double v) { _averagevalue=v; }
    const std::vector<double>& ComputedValues() const { return _computedvalues; }
    std::vector<double>& ComputedValues() { return _computedvalues; }
    const size_t& I() const { return _first; }
    size_t& I() { return _first; }
    const magnes::Error& StandardDeviation() const { return _standarddeviation; }
    void SetStandardDeviation(double err) { _standarddeviation=err; }
    const std::vector<magnes::Error>& ComputedStandardDeviations() const { return _computederrors; }
    std::vector<magnes::Error>& ComputedStandardDeviations() { return _computederrors; }
    const std::vector< D1Array<double> >& Distribution() const { return _distribution; }
    std::vector < D1Array<double> >&  Distribution() { return _distribution; }
    const magnes::D1Array<double>& AveragedDistribution() const { return _averageddistribution; }
    magnes::D1Array<double>& AveragedDistribution() { return _averageddistribution; }
    const magnes::Error& AveragedStandardDeviation() const { return _averagedstandarddeviation; }
    void SetAveragedStandardDeviation(double err) { _averagedstandarddeviation=err; }
    void SetStatisticalWeight(double w) { _sweight=w; }
    double StatisticalWeight() const { return _sweight; }

private:
    size_t _first;
    std::vector<double> _computedvalues;
    std::vector<magnes::Error> _computederrors;
    double _averagevalue;
    double _experimentalvalue;
    bool _hasexperimentalvalue;
    magnes::Error _standarddeviation;
    std::vector< magnes::D1Array<double> > _distribution;
    magnes::D1Array<double> _averageddistribution;
    magnes::Error _averagedstandarddeviation;
    double _sweight;
};
MAGNES_CORE_API bool operator==(const ChemicalShift &, const  ChemicalShift &);
typedef ChemicalShift QuadrupolarCoupling;

}

#endif  //MAGNES_CHEMICAL_SHIFT_H