core::chemical::orbitals::OrbitalTypeSet Class Reference

#include <OrbitalTypeSet.hh>

Inheritance diagram for core::chemical::orbitals::OrbitalTypeSet:

Public Member Functions
	~OrbitalTypeSet () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
	OrbitalTypeSet (std::string const &directory, std::string const &name="")
std::string const &	name () const
	What the ChemicalManager knows this as, if relevant. More...
void	read_file (std::string const &filename)
OrbitalType const &	operator[] (core::Size const index) const
	[ ] operator, simulating vector index behavior More...
int	orbital_type_index (std::string const &orbital_type_name) const
	lookup the orbital type by the orbital type name string More...
int	orbital_type_index (std::string &orbital_type_name) const
	lookup the orbital type by the orbital type name string More...

Private Attributes
std::string	name_
	What the ChemicalManager knows this as, if relevant. More...
std::map< std::string, int >	orbital_type_index_
	lookup map: get orbital_type_index by orbital_type_name More...
std::string	directory_
	Save the directory name for future use. More...
utility::vector1< OrbitalTypeOP >	orbitals_
	a collection of OrbitalTypes, More...

Constructor & Destructor Documentation

core::chemical::orbitals::OrbitalTypeSet::~OrbitalTypeSet ( )

overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::chemical::orbitals::OrbitalTypeSet::OrbitalTypeSet	(	std::string const &	directory,
		std::string const &	name = ""
	)

References read_file().

Member Function Documentation

std::string const& core::chemical::orbitals::OrbitalTypeSet::name ( ) const

inline

What the ChemicalManager knows this as, if relevant.

References name_.

OrbitalType const& core::chemical::orbitals::OrbitalTypeSet::operator[] ( core::Size const  index ) const

inline

[ ] operator, simulating vector index behavior

look up an OrbitalTypeSet by 1-based indexing

References orbitals_.

int core::chemical::orbitals::OrbitalTypeSet::orbital_type_index

(

std::string const &

orbital_type_name

)

const

lookup the orbital type by the orbital type name string

References orbital_type_index_.

int core::chemical::orbitals::OrbitalTypeSet::orbital_type_index

(

std::string &

orbital_type_name

)

const

lookup the orbital type by the orbital type name string

References orbital_type_index_.

void core::chemical::orbitals::OrbitalTypeSet::read_file

(

std::string const &

filename

)

References orbital_type_index_, orbitals_, and core::chemical::orbitals::TR().

Referenced by OrbitalTypeSet().

Member Data Documentation

std::string core::chemical::orbitals::OrbitalTypeSet::directory_

private

Save the directory name for future use.

std::string core::chemical::orbitals::OrbitalTypeSet::name_

private

What the ChemicalManager knows this as, if relevant.

Referenced by name().

std::map< std::string, int > core::chemical::orbitals::OrbitalTypeSet::orbital_type_index_

private

lookup map: get orbital_type_index by orbital_type_name

Referenced by orbital_type_index(), and read_file().

utility::vector1< OrbitalTypeOP > core::chemical::orbitals::OrbitalTypeSet::orbitals_

private

a collection of OrbitalTypes,

OrbitalType has data of atom properties, and it can be looked up by orbital_type_index.

Referenced by operator[](), and read_file().

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

• src/core/chemical/orbitals/OrbitalTypeSet.hh
• src/core/chemical/orbitals/OrbitalTypeSet.cc