35 #ifndef OPENMS_CHEMISTRY_ISOTOPEDISTRIBUTION_COARSEID_H 36 #define OPENMS_CHEMISTRY_ISOTOPEDISTRIBUTION_COARSEID_H 109 void setMaxIsotope(
const Size& max_isotope);
112 void setRoundMasses(
const bool round_masses);
115 Size getMaxIsotope()
const;
118 bool getRoundMasses()
const;
169 IsotopeDistribution estimateFromWeightAndComp(
double average_weight,
double C,
double H,
double N,
double O,
double S,
double P);
185 IsotopeDistribution estimateFromWeightAndCompAndS(
double average_weight,
UInt S,
double C,
double H,
double N,
double O,
double P);
201 IsotopeDistribution estimateForFragmentFromPeptideWeight(
double average_weight_precursor,
double average_weight_fragment,
const std::set<UInt>& precursor_isotopes);
222 IsotopeDistribution estimateForFragmentFromPeptideWeightAndS(
double average_weight_precursor,
UInt S_precursor,
double average_weight_fragment,
UInt S_fragment,
const std::set<UInt>& precursor_isotopes);
238 IsotopeDistribution estimateForFragmentFromRNAWeight(
double average_weight_precursor,
double average_weight_fragment,
const std::set<UInt>& precursor_isotopes);
254 IsotopeDistribution estimateForFragmentFromDNAWeight(
double average_weight_precursor,
double average_weight_fragment,
const std::set<UInt>& precursor_isotopes);
277 IsotopeDistribution estimateForFragmentFromWeightAndComp(
double average_weight_precursor,
double average_weight_fragment,
const std::set<UInt>& precursor_isotopes,
double C,
double H,
double N,
double O,
double S,
double P);
336 #endif // OPENMS_CHEMISTRY_ISOTOPEDISTRIBUTION_COARSEID_H Isotope pattern generator for coarse isotope distributions.
Definition: CoarseIsotopePatternGenerator.h:88
Size max_isotope_
maximal isotopes which is used to calculate the distribution
Definition: CoarseIsotopePatternGenerator.h:328
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
Definition: IsotopeDistribution.h:72
std::vector< MassAbundance > ContainerType
Definition: IsotopeDistribution.h:80
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
bool round_masses_
flag to determine whether masses should be rounded or not
Definition: CoarseIsotopePatternGenerator.h:330
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:55