35 #ifndef OPENMS_CHEMISTRY_EMPIRICALFORMULA_H
36 #define OPENMS_CHEMISTRY_EMPIRICALFORMULA_H
49 class IsotopeDistribution;
84 typedef std::map<const Element*, SignedSize>
MapType_;
121 double getMonoWeight()
const;
125 double getAverageWeight()
const;
178 bool isEmpty()
const;
182 bool isCharged()
const;
185 bool hasElement(
const Element* element)
const;
204 inline ConstIterator
begin()
const {
return formula_.begin(); }
206 inline ConstIterator
end()
const {
return formula_.end(); }
212 void removeZeroedElements_();
218 SignedSize parseFormula_(std::map<const Element*, SignedSize>& ef,
const String& formula)
const;
A more convenient string class.
Definition: String.h:57
Isotope distribution class.
Definition: IsotopeDistribution.h:61
ptrdiff_t SignedSize
Signed Size type e.g. used as pointer difference.
Definition: Types.h:128
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
Representation of an element.
Definition: Element.h:54
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:421
String toString(T i)
toString functions (single argument)
Definition: StringUtils.h:68