24 #ifndef _CHEMISTRY_HPP_ 25 #define _CHEMISTRY_HPP_ 33 #include <boost/shared_ptr.hpp> 57 : mass(m), abundance(a)
80 C,
H,
O,
N,
S,
P,
_13C,
_2H,
_18O,
_15N,
83 Sc,
Ti,
V,
Cr,
Mn,
Fe,
Co,
Ni,
Cu,
Zn,
84 Ga,
Ge,
As,
Se,
Br,
Kr,
Rb,
Sr,
Y,
Zr,
85 Nb,
Mo,
Tc,
Ru,
Rh,
Pd,
Ag,
Cd,
In,
Sn,
86 Sb,
Te,
I,
Xe,
Cs,
Ba,
La,
Ce,
Pr,
Nd,
87 Pm,
Sm,
Eu,
Gd,
Tb,
Dy,
Ho,
Er,
Tm,
Yb,
88 Lu,
Hf,
Ta,
W,
Re,
Os,
Ir,
Pt,
Au,
Hg,
89 Tl,
Pb,
Bi,
Po,
At,
Rn,
Fr,
Ra,
Ac,
Th,
90 Pa,
U,
Np,
Pu,
Am,
Cm,
Bk,
Cf,
Es,
Fm,
91 Md,
No,
Lr,
Rf,
Db,
Sg,
Bh,
Hs,
Mt,
Uun,
130 class CompositionMap;
138 Formula(
const std::string& formula =
"");
144 double monoisotopicMass()
const;
145 double molecularWeight()
const;
146 std::string formula()
const;
153 typedef std::map<Element::Type, int>
Map;
159 Formula& operator*=(
int scalar);
167 boost::shared_ptr<Impl>
impl_;
185 #endif // _CHEMISTRY_HPP_
PWIZ_API_DECL double & operator+=(double &d, const MZTolerance &tolerance)
PWIZ_API_DECL bool operator==(const MZTolerance &a, const MZTolerance &b)
PWIZ_API_DECL double & operator-=(double &d, const MZTolerance &tolerance)
PWIZ_API_DECL std::ostream & operator<<(std::ostream &os, const MassAbundance &ma)
const double Neutron
the mass of a neutron in unified atomic mass units
const double Proton
the mass of a proton in unified atomic mass units
const double Electron
the mass of an electron in unified atomic mass units
MassDistribution isotopes
the most abundant isotope
PWIZ_API_DECL Formula operator+(const Formula &a, const Formula &b)
MassAbundance(double m=0, double a=0)
PWIZ_API_DECL Formula operator*(const Formula &a, int scalar)
pwiz::chemistry::Element::Type Type
PWIZ_API_DECL const Record & record(const std::string &symbol)
retrieve the record for an element
struct for holding isotope information
PWIZ_API_DECL bool operator!=(const MZTolerance &a, const MZTolerance &b)
std::vector< MassAbundance > MassDistribution
struct for holding isotope distribution
PWIZ_API_DECL Formula operator-(const Formula &a, const Formula &b)
MassAbundance monoisotope