50 class IsotopeDistribution;
51 class IsotopePatternGenerator;
52 class CoarseIsotopePatternGenerator;
87 typedef std::map<const Element*, SignedSize>
MapType_;
130 double getMonoWeight()
const;
134 double getAverageWeight()
const;
137 double calculateTheoreticalIsotopesNumber()
const;
152 bool estimateFromWeightAndComp(
double average_weight,
double C,
double H,
double N,
double O,
double S,
double P);
168 bool estimateFromWeightAndCompAndS(
double average_weight,
UInt S,
double C,
double H,
double N,
double O,
double P);
191 const std::set<UInt>& precursor_isotopes,
201 Int getCharge()
const;
204 void setCharge(
Int charge);
210 std::map<std::string, int> toMap()
const;
243 bool isEmpty()
const;
247 bool isCharged()
const;
250 bool hasElement(
const Element* element)
const;
272 inline ConstIterator
begin()
const {
return formula_.begin(); }
274 inline ConstIterator
end()
const {
return formula_.end(); }
276 inline Iterator
begin() {
return formula_.begin(); }
278 inline Iterator
end() {
return formula_.end(); }
284 void removeZeroedElements_();
290 Int parseFormula_(std::map<const Element*, SignedSize>& ef,
const String& formula)
const;
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
Int charge_
Definition: EmpiricalFormula.h:288
Iterator begin()
Definition: EmpiricalFormula.h:276
ConstIterator begin() const
Definition: EmpiricalFormula.h:272
ptrdiff_t SignedSize
Signed Size type e.g. used as pointer difference.
Definition: Types.h:134
ConstIterator end() const
Definition: EmpiricalFormula.h:274
String toString(const T &i)
fallback template for general purpose using Boost::Karma; more specializations below ...
Definition: StringUtils.h:85
Definition: IsotopeDistribution.h:64
std::map< const Element *, SignedSize > MapType_
Internal typedef for the used map type.
Definition: EmpiricalFormula.h:87
MapType_::const_iterator ConstIterator
Iterators.
Definition: EmpiricalFormula.h:94
MapType_::const_iterator const_iterator
Definition: EmpiricalFormula.h:95
bool operator!=(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:824
Iterator end()
Definition: EmpiricalFormula.h:278
MapType_::iterator Iterator
Definition: EmpiricalFormula.h:96
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
MapType_ formula_
Definition: EmpiricalFormula.h:286
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:53
Representation of an element.
Definition: Element.h:53
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:427
A more convenient string class.
Definition: String.h:58
Representation of an empirical formula.
Definition: EmpiricalFormula.h:82
MapType_::iterator iterator
Definition: EmpiricalFormula.h:97
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
Isotope pattern generator for coarse isotope distributions.
Definition: CoarseIsotopePatternGenerator.h:96
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46