17 #ifndef MAGNES_COUPLINGCONSTANT_H    18 #define MAGNES_COUPLINGCONSTANT_H    20 #include "coreexport.h"    21 #include "mathtools.h"    37     ~
Error() { 
delete m_value; }  
    38     double Value()
 const { 
return *m_value; }
    43       m_value =
new double(v);
    51           m_value = 
new double(e.Value());
    76           m_value = 
new double(e.Value());
    90         if ( m_value ) *m_value=v;
    92           m_value = 
new double(v);
    97     typedef void (
Error::*bool_type) () 
const;
    98     void helperfunction()
 const {};
   104     operator bool_type ()
 const   106        if ( m_value != 0 ) 
return &Error::helperfunction;
   133     void SetExperimentalValue(
double ev);
   143     const size_t& 
I()
 const { 
return _first; }
   145     const size_t& 
J()
 const { 
return _second; }
   147     size_t& 
I() { 
return _first; }
   149     size_t& 
J() { 
return _second; }
   154     const std::vector<magnes::Error>& ComputedStandardDeviations()
 const { 
return _computederrors; }
   155     std::vector<magnes::Error>& ComputedStandardDeviations() { 
return _computederrors; }
   161    const std::vector< magnes::D1Array<double> >& 
Distribution()
 const { 
return _distribution; }
   163    std::vector< magnes::D1Array<double> >& 
Distribution() { 
return _distribution; }
   169    void ComputeStatistics();
   175     std::vector<double> _computedvalues;
   176     double _averagevalue;
   177     double _experimentalvalue;
   178     bool _hasexperimentalvalue;
   181     std::vector<magnes::Error> _computederrors;
   182     std::vector< D1Array<double> > _distribution;
 size_t & J()
Definition: couplingconstant.h:149
 
Error()
Definition: couplingconstant.h:35
 
double AverageValue() const
Definition: couplingconstant.h:129
 
size_t & I()
Definition: couplingconstant.h:147
 
const size_t & I() const
Definition: couplingconstant.h:143
 
void SetAverageValue(double v)
Definition: couplingconstant.h:137
 
MAGNES_CORE_API std::ostream & operator<<(std::ostream &s, const Coordinate &c)
Definition: coordinate.h:269
 
Error(double v)
Definition: couplingconstant.h:41
 
the global magnes namespace 
Definition: ccchequation.h:38
 
std::vector< magnes::D1Array< double > > & Distribution()
Definition: couplingconstant.h:163
 
const magnes::Error & AveragedStandardDeviation() const
Definition: couplingconstant.h:157
 
void SetAveragedStandardDeviation(double err)
Definition: couplingconstant.h:159
 
const magnes::Error & StandardDeviation() const
Definition: couplingconstant.h:151
 
MAGNES_CORE_API bool operator==(const ChemicalShift &, const ChemicalShift &)
 
representation of a coupling constant between nuclei 
Definition: couplingconstant.h:119
 
void SetStandardDeviation(double err)
Definition: couplingconstant.h:153
 
A general class for storing experimental errors. 
Definition: couplingconstant.h:31
 
const magnes::D1Array< double > & AveragedDistribution() const
Definition: couplingconstant.h:165
 
magnes::D1Array< double > & AveragedDistribution()
Definition: couplingconstant.h:167
 
const std::vector< double > & ComputedValues() const
Definition: couplingconstant.h:139
 
double ExperimentalValue() const
Definition: couplingconstant.h:131
 
std::vector< double > & ComputedValues()
Definition: couplingconstant.h:141
 
bool HasExperimentalValue() const
Definition: couplingconstant.h:135
 
const size_t & J() const
Definition: couplingconstant.h:145
 
const std::vector< magnes::D1Array< double > > & Distribution() const
Definition: couplingconstant.h:161
 
Error(const Error &e)
Definition: couplingconstant.h:46