PAHGeometry Class Reference

Public Types
typedef std::vector< Atom >::iterator	iterator

Public Member Functions
	PAHGeometry (const std::vector< Atom > &atoms)
Atom	operator[] (std::size_t idx)
iterator	begin () noexcept
iterator	end () noexcept
void	diagonalize ()
const double &	getMass () const
std::vector< std::array< double, 3 > > const &	getDimensions () const
std::vector< std::vector< int > > &	getBonds ()

Detailed Description

Definition at line 14 of file PAHGeometry.h.

Member Typedef Documentation

iterator

typedef std::vector<Atom>::iterator PAHGeometry::iterator

Definition at line 17 of file PAHGeometry.h.

Constructor & Destructor Documentation

PAHGeometry() [1/2]

PAHGeometry::PAHGeometry

(

)

Definition at line 3 of file PAHGeometry.cpp.

PAHGeometry() [2/2]

PAHGeometry::PAHGeometry

(

const std::vector< Atom > &

atoms

)

Definition at line 7 of file PAHGeometry.cpp.

Member Function Documentation

begin()

iterator PAHGeometry::begin ( )

inlinenoexcept

Definition at line 25 of file PAHGeometry.h.

diagonalize()

void PAHGeometry::diagonalize

(

)

Definition at line 17 of file PAHGeometry.cpp.

end()

iterator PAHGeometry::end ( )

inlinenoexcept

Definition at line 27 of file PAHGeometry.h.

getBonds()

std::vector< std::vector< int > > & PAHGeometry::getBonds

(

)

Definition at line 198 of file PAHGeometry.cpp.

getDimensions()

std::vector< std::array< double, 3 > > const & PAHGeometry::getDimensions ( ) const

inline

Definition at line 52 of file PAHGeometry.h.

getMass()

const double & PAHGeometry::getMass ( ) const

inline

Definition at line 49 of file PAHGeometry.h.

operator[]()

Atom PAHGeometry::operator[] ( std::size_t  idx )

inline

Definition at line 47 of file PAHGeometry.h.

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

• PAHGeometry.h
• PAHGeometry.cpp