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OpenMS
2.5.0
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37 #include <OpenMS/OpenMSConfig.h>
57 Adduct(
Int charge,
Int amount,
double singleMass,
String formula,
double log_prob,
double rt_shift,
const String label =
"");
64 void operator+=(
const Adduct& rhs);
68 friend OPENMS_DLLAPI std::ostream&
operator<<(std::ostream& os,
const Adduct& a);
74 const Int& getCharge()
const;
76 void setCharge(
const Int& charge);
78 const Int& getAmount()
const;
79 void setAmount(
const Int& amount);
81 const double& getSingleMass()
const;
82 void setSingleMass(
const double& singleMass);
84 const double& getLogProb()
const;
85 void setLogProb(
const double& log_prob);
87 const String& getFormula()
const;
88 void setFormula(
const String& formula);
90 const double& getRTShift()
const;
91 const String& getLabel()
const;
Int amount_
number of entities
Definition: Adduct.h:96
std::vector< Adduct > AdductsType
Definition: Adduct.h:48
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:427
double rt_shift_
RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI,...
Definition: Adduct.h:100
A more convenient string class.
Definition: String.h:58
double log_prob_
log probability of observing a single entity of this adduct
Definition: Adduct.h:98
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
double singleMass_
mass of a single entity
Definition: Adduct.h:97
String formula_
chemical formula (parsable by EmpiricalFormula)
Definition: Adduct.h:99
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
Int charge_
usually +1
Definition: Adduct.h:95
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
String label_
Label for this adduct (can be used to indicate heavy labels)
Definition: Adduct.h:101