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