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

#include <OrbitalTypeSet.hh>

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

Collaboration diagram for core::chemical::orbitals::OrbitalTypeSet:

Public Member Functions
virtual	~OrbitalTypeSet ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
	OrbitalTypeSet (std::string const &directory)
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::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< OrbitalType * >	orbitals_
	a collection of OrbitalTypes, More...

Detailed Description

Definition at line 51 of file OrbitalTypeSet.hh.

Constructor & Destructor Documentation

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

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

Definition at line 48 of file OrbitalTypeSet.cc.

core::chemical::orbitals::OrbitalTypeSet::OrbitalTypeSet

(

std::string const &

directory)

Definition at line 52 of file OrbitalTypeSet.cc.

References directory_, and read_file().

Member Function Documentation

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

Definition at line 67 of file OrbitalTypeSet.hh.

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

Definition at line 149 of file OrbitalTypeSet.cc.

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

Definition at line 161 of file OrbitalTypeSet.cc.

References orbital_type_index_.

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

(

std::string const &

filename)

Definition at line 75 of file OrbitalTypeSet.cc.

References orbital_type_index_, orbitals_, core::chemical::orbitals::OrbitalType::set_parameter(), core::chemical::orbitals::OrbitalType::set_property(), 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.

Definition at line 87 of file OrbitalTypeSet.hh.

Referenced by OrbitalTypeSet().

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

private

lookup map: get orbital_type_index by orbital_type_name

Definition at line 83 of file OrbitalTypeSet.hh.

Referenced by orbital_type_index(), and read_file().

utility::vector1< OrbitalType* > 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.

Definition at line 93 of file OrbitalTypeSet.hh.

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