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OpenMS
2.5.0
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43 #include <OpenMS/OpenMSConfig.h>
81 void init_(
bool init_thresh_p);
116 const float mass_to_explain,
117 const float mass_delta,
118 const float thresh_log_p,
119 std::vector<Compomer>::const_iterator& firstExplanation,
120 std::vector<Compomer>::const_iterator& lastExplanation)
const;
124 bool compomerValid_(
const Compomer& cmp);
127 Adduct createAdduct_(
const String& formula,
const Int charge,
const double p)
const;
std::vector< Adduct > AdductsType
Definition: Adduct.h:48
A more convenient string class.
Definition: String.h:58
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Int q_min_
minimal expected charge
Definition: MassExplainer.h:134
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
computes empirical formulas for given mass differences using a set of allowed elements
Definition: MassExplainer.h:55
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:138
std::vector< Compomer >::const_iterator CompomerIterator
Definition: MassExplainer.h:61
Size max_neutrals_
Maximum number of neutral(q=0) adducts.
Definition: MassExplainer.h:142
std::vector< Compomer > explanations_
store possible explanations (as formula) for a certain ChargeDifference and MassDifference
Definition: MassExplainer.h:130
Adduct::AdductsType AdductsType
Definition: MassExplainer.h:60
double thresh_p_
minimum required probability of a compound (all other compounds are discarded)
Definition: MassExplainer.h:140
Int q_max_
maximal expected charge
Definition: MassExplainer.h:136
ptrdiff_t SignedSize
Signed Size type e.g. used as pointer difference.
Definition: Types.h:134
AdductsType adduct_base_
all allowed adducts, whose combination explains the mass difference
Definition: MassExplainer.h:132