\HeaderA{initializeCHNOPS}{Initialize (a subset of) elements of the periodic system of
elements (PSE)}{initializeCHNOPS}
\aliasA{initializeCharges}{initializeCHNOPS}{initializeCharges}
\aliasA{initializeCHNOPSMgKCaFe}{initializeCHNOPS}{initializeCHNOPSMgKCaFe}
\aliasA{initializeCHNOPSNaK}{initializeCHNOPS}{initializeCHNOPSNaK}
\aliasA{initializeElements}{initializeCHNOPS}{initializeElements}
\aliasA{initializePSE}{initializeCHNOPS}{initializePSE}
\keyword{methods}{initializeCHNOPS}
\begin{Description}\relax
Initialize the information about name, mass and isotopes.
To reduce the number of decomposition hypotheses,
subsets of elements can be created.
\end{Description}
\begin{Usage}
\begin{verbatim}
initializeCHNOPS()       
initializeCHNOPSMgKCaFe()
initializePSE()       
initializeElements(names)     
\end{verbatim}
\end{Usage}
\begin{Arguments}
\begin{ldescription}
\item[\code{names}] vector of element names within PSE
\end{ldescription}
\end{Arguments}
\begin{Details}\relax
These functions return full, pre-defined or user-defined (sub-) lists of elements.
\end{Details}
\begin{Value}
A list with the elements
\begin{ldescription}
\item[\code{formula}] repeated sum formula

\item[\code{mass}] exact mass of molecule

\item[\code{isotopes}] a list of isotopes 

\end{ldescription}

The initializeCharges() is special, since it allows to parse charges
such as \code{getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))}
\end{Value}
\begin{Author}\relax
Steffen Neumann <sneumann@IPB-Halle.DE>
\end{Author}
\begin{References}\relax
For a description of the underlying IMS see:
WABI Paper

Isotope patterns obtained through wikipedia.org
\end{References}
\begin{SeeAlso}\relax
\code{\LinkA{getMolecule}{getMolecule}}
\end{SeeAlso}
\begin{Examples}
\begin{ExampleCode}
# For Ethanol:
elements <- initializeCHNOPS()
\end{ExampleCode}
\end{Examples}

