39 #include <OpenMS/OpenMSConfig.h> 62 enum SIDE {LEFT, RIGHT, BOTH};
71 Compomer(
Int net_charge,
double mass,
double log_p);
88 bool isConflicting(
const Compomer& cmp,
UInt side_this,
UInt side_other)
const;
91 void setID(
const Size&
id);
93 const Size& getID()
const;
98 const Int& getNetCharge()
const;
101 const double& getMass()
const;
104 const Int& getPositiveCharges()
const;
107 const Int& getNegativeCharges()
const;
110 const double& getLogP()
const;
113 const double& getRTShift()
const;
116 String getAdductsAsString()
const;
123 bool isSingleAdduct(
Adduct& a,
const UInt side)
const;
CompomerComponents cmp_
adducts of left and right side
Definition: Compomer.h:164
Int neg_charges_
net charges on the left
Definition: Compomer.h:168
A more convenient string class.
Definition: String.h:57
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
std::vector< CompomerSide > CompomerComponents
adducts and their abundance etc
Definition: Compomer.h:65
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
Int net_charge_
net charge (right - left)
Definition: Compomer.h:165
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
double rt_shift_
expected net RT shift of compomer (-shift_leftside + shift_rightside)
Definition: Compomer.h:170
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
std::map< String, Adduct > CompomerSide
Definition: Compomer.h:64
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
Size id_
Definition: Compomer.h:171
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:73
SIDE
side of compomer (LEFT ^ subtract; RIGHT ^ add)
Definition: Compomer.h:62
double mass_
net mass (right - left)
Definition: Compomer.h:166
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Int pos_charges_
net charges on the right
Definition: Compomer.h:167
double log_p_
log probability of compomer
Definition: Compomer.h:169
int Int
Signed integer type.
Definition: Types.h:102