core::chemical::IdealBondLengthSet Class Reference

A set of Elements. More...

#include <IdealBondLengthSet.hh>

Public Member Functions
	IdealBondLengthSet ()
virtual	~IdealBondLengthSet ()
bool	contains_bond_length (std::string const &atom_type_name1, std::string const &atom_type_name2) const
	Check if an ideal bond length is known for this pair of atom types... More...
bool	contains_bond_length (AtomTypeIndex atom_type_index1, AtomTypeIndex atom_type_index2) const
BondLength	get_bond_length (std::string const &atom_type_name1, std::string const &atom_type_name2) const
	Lookup the element index by the element_symbol string. More...
BondLength	get_bond_length (AtomTypeIndex const atom_type_index1, AtomTypeIndex const atom_type_index2) const
void	read_file (std::string const &filename)
	Load the IdealBondLengthSet from a file. More...
void	print_all_bond_lengths ()
	Print all of the symbols of all of the Elements in the set. Usefull for debuging. More...

Private Member Functions
void	add_bond_length (std::string const &atom_type_name1, std::string const &atom_type_name2, BondLength const length)
void	add_bond_length (AtomTypeIndex const atom_type_index1, AtomTypeIndex const atom_type_index2, Real const length)

Private Attributes
std::map< std::pair < AtomTypeIndex, AtomTypeIndex > , BondLength >	bond_lengths_

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.

Constructor & Destructor Documentation

core::chemical::IdealBondLengthSet::IdealBondLengthSet

(

)

core::chemical::IdealBondLengthSet::~IdealBondLengthSet ( )

virtual

Member Function Documentation

void core::chemical::IdealBondLengthSet::add_bond_length ( std::string const &  atom_type_name1, std::string const &  atom_type_name2, BondLength const  length  )

private

References core::chemical::ChemicalManager::atom_type_set(), cm, contains_bond_length(), core::chemical::FA_STANDARD, core::chemical::ChemicalManager::get_instance(), core::id::swap(), and utility_exit_with_message.

Referenced by read_file().

void core::chemical::IdealBondLengthSet::add_bond_length ( AtomTypeIndex const  atom_type_index1, AtomTypeIndex const  atom_type_index2, Real const  length  )

private

References bond_lengths_, and contains_bond_length().

bool core::chemical::IdealBondLengthSet::contains_bond_length	(	std::string const &	atom_type_name1,
		std::string const &	atom_type_name2
	)		const

Check if an ideal bond length is known for this pair of atom types...

References core::chemical::ChemicalManager::atom_type_set(), cm, core::chemical::FA_STANDARD, and core::chemical::ChemicalManager::get_instance().

Referenced by add_bond_length(), and get_bond_length().

bool core::chemical::IdealBondLengthSet::contains_bond_length	(	AtomTypeIndex	atom_type_index1,
		AtomTypeIndex	atom_type_index2
	)		const

References bond_lengths_, and core::id::swap().

BondLength core::chemical::IdealBondLengthSet::get_bond_length	(	std::string const &	atom_type_name1,
		std::string const &	atom_type_name2
	)		const

Lookup the element index by the element_symbol string.

References core::chemical::ChemicalManager::atom_type_set(), cm, contains_bond_length(), core::chemical::FA_STANDARD, core::chemical::ChemicalManager::get_instance(), core::id::swap(), and utility_exit_with_message.

BondLength core::chemical::IdealBondLengthSet::get_bond_length	(	AtomTypeIndex const	atom_type_index1,
		AtomTypeIndex const	atom_type_index2
	)		const

References bond_lengths_, and contains_bond_length().

void core::chemical::IdealBondLengthSet::print_all_bond_lengths

(

)

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

This function iterates over each bond_type pair in the bond_length_ map and prints both keys. It is only used for debugging.

References bond_lengths_.

void core::chemical::IdealBondLengthSet::read_file

(

std::string const &

filename

)

Load the IdealBondLengthSet from a file.

References add_bond_length(), getline(), l, length, utility::trim(), and utility_exit_with_message.

Member Data Documentation

std::map< std::pair<AtomTypeIndex, AtomTypeIndex>, BondLength > core::chemical::IdealBondLengthSet::bond_lengths_

private

pair of atom type indices and the ideal length between these atom types

Referenced by add_bond_length(), contains_bond_length(), get_bond_length(), and print_all_bond_lengths().

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The documentation for this class was generated from the following files:

• src/core/chemical/IdealBondLengthSet.hh
• src/core/chemical/IdealBondLengthSet.cc