mpqc::AtomBasedCluster Class Reference

Documentation

is the unit that holds a collection of atom based clusterables that go together.

AtomBasedCluster will hold a vector of clusterables that all belong together. To update the center of the cluster compute_com must be called, this is to avoid computing a new center of mass (COM) every time a clusterable is added.

Public Member Functions
	AtomBasedCluster ()=default
	AtomBasedCluster (const AtomBasedCluster &c)=default
AtomBasedCluster &	operator= (const AtomBasedCluster &c)=default
	AtomBasedCluster (AtomBasedCluster &&c)=default
AtomBasedCluster &	operator= (AtomBasedCluster &&c)=default
	AtomBasedCluster (std::vector< AtomBasedClusterable > const &elems)
	AtomBasedCluster (std::vector< AtomBasedClusterable > &&elems)
template<typename... Cs>
	AtomBasedCluster (Cs... cs)
template<typename T >
void	add_clusterable (T t)
int64_t	size () const
int64_t	total_atomic_number () const
double	mass () const
std::vector< Atom >	atoms () const
size_t	natoms () const
void	clear ()
void	set_com (Vector3d point)
	sets the center equal to a point. More...
void	update_cluster ()
	will update the center based on the current elements. More...
Vector3d const &	com () const
std::vector< AtomBasedClusterable >::const_iterator	begin () const
	begin returns the begin iterator to the vector of clusterables. More...
std::vector< AtomBasedClusterable >::const_iterator	end () const
	end returns the end iterator to the vector of clusterables More...

Friends
void	update (AtomBasedCluster &abc, const std::vector< Atom > &atoms, size_t &pos)
void	apply (AtomBasedCluster &abc, const std::function< void(Atom &)> &op)

Constructor & Destructor Documentation

AtomBasedCluster() [1/6]

mpqc::AtomBasedCluster::AtomBasedCluster ( )

default

AtomBasedCluster() [2/6]

mpqc::AtomBasedCluster::AtomBasedCluster ( const AtomBasedCluster &  c )

default

AtomBasedCluster() [3/6]

mpqc::AtomBasedCluster::AtomBasedCluster ( AtomBasedCluster &&  c )

default

AtomBasedCluster() [4/6]

mpqc::AtomBasedCluster::AtomBasedCluster ( std::vector< AtomBasedClusterable > const &  elems )

inlineexplicit

AtomBasedCluster() [5/6]

mpqc::AtomBasedCluster::AtomBasedCluster ( std::vector< AtomBasedClusterable > &&  elems )

inlineexplicit

AtomBasedCluster() [6/6]

template<typename... Cs>

mpqc::AtomBasedCluster::AtomBasedCluster ( Cs...  cs )

inlineexplicit

Member Function Documentation

add_clusterable()

template<typename T >

void mpqc::AtomBasedCluster::add_clusterable ( T  t )

inline

atoms()

std::vector< Atom > mpqc::AtomBasedCluster::atoms

(

)

const

begin()

std::vector<AtomBasedClusterable>::const_iterator mpqc::AtomBasedCluster::begin ( ) const

inline

begin returns the begin iterator to the vector of clusterables.

clear()

void mpqc::AtomBasedCluster::clear ( )

inline

com()

Vector3d const& mpqc::AtomBasedCluster::com ( ) const

inline

end()

std::vector<AtomBasedClusterable>::const_iterator mpqc::AtomBasedCluster::end ( ) const

inline

end returns the end iterator to the vector of clusterables

mass()

double mpqc::AtomBasedCluster::mass ( ) const

inline

natoms()

size_t mpqc::AtomBasedCluster::natoms

(

)

const

operator=() [1/2]

AtomBasedCluster& mpqc::AtomBasedCluster::operator= ( AtomBasedCluster &&  c )

default

operator=() [2/2]

AtomBasedCluster& mpqc::AtomBasedCluster::operator= ( const AtomBasedCluster &  c )

default

set_com()

void mpqc::AtomBasedCluster::set_com ( Vector3d  point )

inline

sets the center equal to a point.

size()

int64_t mpqc::AtomBasedCluster::size ( ) const

inline

total_atomic_number()

int64_t mpqc::AtomBasedCluster::total_atomic_number ( ) const

inline

update_cluster()

void mpqc::AtomBasedCluster::update_cluster

(

)

will update the center based on the current elements.

This is done as a separate step because it would be inefficent to update after each addition of a AtomBasedClusterable

Friends And Related Function Documentation

apply

void apply ( AtomBasedCluster &  abc, const std::function< void(Atom &)> &  op  )

friend

applies a function to each atom in AtomBasedCluster

Parameters

abc	the AtomBasedCluster object
op	a function taking non-const lvalue ref to Atom and returning void, stored in std::function

update

void update ( AtomBasedCluster &  abc, const std::vector< Atom > &  atoms, size_t &  pos  )

friend

updates an AtomBasedCluster using a vector of Atom's

Parameters

abc	the AtomBasedCluster object
atoms	the vector of Atom objects
pos	the index of the next Atom object in Atoms to be used

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

• mpqc/chemistry/molecule/atom_based_cluster.h
• mpqc/chemistry/molecule/atom_based_cluster.cpp