35 #ifndef OPENMS_DATASTRUCTURES_MASSEXPLAINER_H
36 #define OPENMS_DATASTRUCTURES_MASSEXPLAINER_H
77 void init_(
bool init_thresh_p);
112 const float mass_to_explain,
113 const float mass_delta,
114 const float thresh_log_p,
115 std::vector<Compomer>::const_iterator & firstExplanation,
116 std::vector<Compomer>::const_iterator & lastExplanation)
const;
120 bool compomerValid_(
const Compomer & cmp);
145 #endif // OPENMS_DATASTRUCTURES_MASSEXPLAINER_H
A more convenient string class.
Definition: String.h:56
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
ptrdiff_t SignedSize
Signed Size type e.g. used as pointer difference.
Definition: Types.h:151
std::vector< Adduct > AdductsType
Definition: Adduct.h:50
Size max_neutrals_
Maximum number of neutral(q=0) adducts.
Definition: MassExplainer.h:138
std::vector< Compomer > explanations_
store possible explanations (as formula) for a certain ChargeDifference and MassDifference ...
Definition: MassExplainer.h:126
computes empirical formulas for given mass differences using a set of allowed elements ...
Definition: MassExplainer.h:51
std::vector< Compomer >::const_iterator CompomerIterator
Definition: MassExplainer.h:57
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:144
DoubleReal thresh_p_
minimum required probability of a compound (all other compounds are discarded)
Definition: MassExplainer.h:136
Int max_span_
maximal span (in terms of charge) for co-features, e.g. a cluster with q={3,6} has span=4 ...
Definition: MassExplainer.h:134
Int q_max_
maximal expected charge
Definition: MassExplainer.h:132
AdductsType adduct_base_
all allowed adducts, whose combination explains the mass difference
Definition: MassExplainer.h:128
Adduct::AdductsType AdductsType
Definition: MassExplainer.h:56
int Int
Signed integer type.
Definition: Types.h:100
Int q_min_
minimal expected charge
Definition: MassExplainer.h:130