A set of Elements. More...

#include <ElementSet.hh>

Inheritance diagram for core::chemical::ElementSet:

Collaboration diagram for core::chemical::ElementSet:

Public Member Functions
	ElementSet ()

virtual	~ElementSet ()

Size	n_elements () const
	Number of elements in the set. More...

bool	contains_element_type (std::string const &element_symbol) const
	Check if there is an element_type associated with an element_symbol string. More...

int	element_index (std::string const &element_symbol) const
	Lookup the element index by the element_symbol string. More...

Element const &	operator[] (Size const index) const
	Lookup an Element by 1-based indexing. More...

void	read_file (std::string const &filename)
	Load the ElementSet from a file. More...

void	print_all_types ()
	Print all of the symbols of all of the Elements in the set. Usefull for debuging. More...

Private Attributes
std::map< std::string, int >	element_index_
	element_index_ lookup map More...

utility::vector1< Element * >	elements_
	a collection of Elements, More...

Detailed Description

A set of Elements.

This class contains a vector of pointers each of which points to an Element and the vector index is looked up by an element_name string in a map.

Definition at line 51 of file ElementSet.hh.

Constructor & Destructor Documentation

core::chemical::ElementSet::ElementSet ( )

Definition at line 35 of file ElementSet.cc.

core::chemical::ElementSet::~ElementSet ( )

virtual

Definition at line 41 of file ElementSet.cc.

Member Function Documentation

bool core::chemical::ElementSet::contains_element_type ( std::string const & element_symbol) const

inline

Check if there is an element_type associated with an element_symbol string.

Definition at line 67 of file ElementSet.hh.

References element_index_.

int core::chemical::ElementSet::element_index ( std::string const & element_symbol) const

inline

Lookup the element index by the element_symbol string.

Definition at line 77 of file ElementSet.hh.

References element_index_.

Size core::chemical::ElementSet::n_elements ( ) const

inline

Number of elements in the set.

Definition at line 59 of file ElementSet.hh.

References elements_.

Element const& core::chemical::ElementSet::operator[] ( Size const index) const

inline

Lookup an Element by 1-based indexing.

Definition at line 90 of file ElementSet.hh.

References elements_.

void core::chemical::ElementSet::print_all_types ( )

Print all of the symbols of all of the Elements in the set. Usefull for debuging.

This function iterates over each element in the element_index_ map and prints both keys. It is only used for debugging.

Definition at line 100 of file ElementSet.cc.

References element_index_.

void core::chemical::ElementSet::read_file ( std::string const & filename)

Load the ElementSet from a file.

Initialize an ElementSet from an external file "filename", and set parameters and properties for each Element. Refer to minirosetta_database_stock/chemical/element_properties.txt for file format

Definition at line 49 of file ElementSet.cc.

References element_index_, elements_, and core::chemical::tr().