36 #ifndef OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSISOTOPEDISTRIBUTION_H 
   37 #define OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSISOTOPEDISTRIBUTION_H 
   43 #include <OpenMS/config.h> 
  105           mass(mass), abundance(abundance)
 
  158         nominal_mass_(nominalMass)
 
  165         peaks_.push_back(peaks_container::value_type(mass, 1.0));
 
  172         nominal_mass_(nominalMass)
 
  177         peaks_(distribution.peaks_),
 
  178         nominal_mass_(distribution.nominal_mass_)
 
  253         return peaks_[i].mass + nominal_mass_ + i;
 
  264         return peaks_[i].abundance;
 
  272       mass_type getAverageMass() 
const;
 
  288         this->nominal_mass_ = nominalMass;
 
  296       masses_container getMasses() 
const;
 
  303       abundances_container getAbundances() 
const;
 
  317       bool empty()
 const { 
return peaks_.empty(); }
 
  327       void setMinimumSize_();
 
  336     OPENMS_DLLAPI std::ostream & 
operator<<(std::ostream & os,
 
  342 #endif // OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_ISOTOPE_DISTRIBUTION_H 
Peak peak_type
Type of isotope peak. 
Definition: IMSIsotopeDistribution.h:118
Structure that represents an isotope peak - pair of mass and abundance. 
Definition: IMSIsotopeDistribution.h:102
IMSIsotopeDistribution(const IMSIsotopeDistribution &distribution)
Copy constructor. 
Definition: IMSIsotopeDistribution.h:176
std::vector< abundance_type > abundances_container
Type of container with isotope abundances. 
Definition: IMSIsotopeDistribution.h:142
IMSIsotopeDistribution(mass_type mass)
Constructor with single isotope. 
Definition: IMSIsotopeDistribution.h:162
std::vector< mass_type > masses_container
Type of container with isotope masses. 
Definition: IMSIsotopeDistribution.h:133
static size_type SIZE
Length of isotope distribution. 
Definition: IMSIsotopeDistribution.h:154
nominal_mass_type nominal_mass_
Nominal mass of distribution. 
Definition: IMSIsotopeDistribution.h:324
masses_container::const_iterator const_masses_iterator
Type of const iterator over container with isotope masses. 
Definition: IMSIsotopeDistribution.h:139
double mass_type
Type of isotope mass. 
Definition: IMSIsotopeDistribution.h:93
IMSIsotopeDistribution(nominal_mass_type nominalMass=0)
Constructor with nominal mass. 
Definition: IMSIsotopeDistribution.h:157
mass_type mass
Definition: IMSIsotopeDistribution.h:113
Represents a distribution of isotopes restricted to the first K elements. 
Definition: IMSIsotopeDistribution.h:88
OPENSWATHALGO_DLLAPI void normalize(const std::vector< double > &intensities, double normalization_factor, std::vector< double > &normalized_intensities)
Normalize intensities in vector by normalization_factor. 
mass_type getMass(size_type i) const 
Definition: IMSIsotopeDistribution.h:251
IMSIsotopeDistribution(const peaks_container &peaks, nominal_mass_type nominalMass=0)
Constructor with isotopes and nominal mass. 
Definition: IMSIsotopeDistribution.h:169
void setNominalMass(nominal_mass_type nominalMass)
Definition: IMSIsotopeDistribution.h:286
peaks_container::const_iterator const_peaks_iterator
Type of const iterator over container with peaks. 
Definition: IMSIsotopeDistribution.h:127
peaks_container::size_type size_type
Type of peaks container's size. 
Definition: IMSIsotopeDistribution.h:130
double abundance_type
Type of isotope abundance. 
Definition: IMSIsotopeDistribution.h:96
abundance_type abundance
Definition: IMSIsotopeDistribution.h:114
std::vector< peak_type > peaks_container
Type of container to store peaks. 
Definition: IMSIsotopeDistribution.h:121
masses_container::iterator masses_iterator
Type of iterator over container with isotope masses. 
Definition: IMSIsotopeDistribution.h:136
~IMSIsotopeDistribution()
Destructor. 
Definition: IMSIsotopeDistribution.h:182
abundances_container::const_iterator const_abundances_iterator
Type of const iterator over container with isotope abundances. 
Definition: IMSIsotopeDistribution.h:148
static abundance_type ABUNDANCES_SUM_ERROR
Error to be allowed for isotope distribution. 
Definition: IMSIsotopeDistribution.h:151
unsigned int nominal_mass_type
Type of isotope nominal mass. 
Definition: IMSIsotopeDistribution.h:99
abundance_type getAbundance(size_type i) const 
Definition: IMSIsotopeDistribution.h:262
size_type size() const 
Definition: IMSIsotopeDistribution.h:191
nominal_mass_type getNominalMass() const 
Definition: IMSIsotopeDistribution.h:279
bool operator==(const Peak &peak) const 
Definition: IMSIsotopeDistribution.h:108
bool empty() const 
Definition: IMSIsotopeDistribution.h:317
peaks_container peaks_
Container for isotopes. 
Definition: IMSIsotopeDistribution.h:321
peaks_container::iterator peaks_iterator
Type of iterator over container with peaks. 
Definition: IMSIsotopeDistribution.h:124
abundances_container::iterator abundances_iterator
Type of iterator over container with isotope abundances. 
Definition: IMSIsotopeDistribution.h:145
Peak(mass_type mass=0.0, abundance_type abundance=0.0)
Definition: IMSIsotopeDistribution.h:104
std::ostream & operator<<(std::ostream &os, const IMSAlphabet &alphabet)