mpqc::Cluster Class Reference

Documentation

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

Cluster 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
	Cluster ()=default
	Cluster (const Cluster &c)=default
Cluster &	operator= (const Cluster &c)=default
	Cluster (Cluster &&c)=default
Cluster &	operator= (Cluster &&c)=default
	Cluster (std::vector< Clusterable > const &elems)
	Cluster (std::vector< Clusterable > &&elems)
template<typename... Cs>
	Cluster (Cs... cs)
template<typename T >
void	add_clusterable (T t)
int64_t	size () const
void	clear ()
void	set_center (Vector3d point)
	sets the center equal to a point. More...
void	update_center ()
	will update the center based on the current elements. More...
double	sum_distances_from_center () const
	sum_distances_from_center calculates the sum of the disances of each clusterable to the center of the cluster. More...
Vector3d const &	center () const
std::vector< Clusterable >::const_iterator	begin () const
	begin returns the begin iterator to the vector of clusterables. More...
std::vector< Clusterable >::const_iterator	end () const
	end returns the end iterator to the vector of clusterables More...

Constructor & Destructor Documentation

Cluster() [1/6]

mpqc::Cluster::Cluster ( )

default

Cluster() [2/6]

mpqc::Cluster::Cluster ( const Cluster &  c )

default

Cluster() [3/6]

mpqc::Cluster::Cluster ( Cluster &&  c )

default

Cluster() [4/6]

mpqc::Cluster::Cluster ( std::vector< Clusterable > const &  elems )

inline

Cluster() [5/6]

mpqc::Cluster::Cluster ( std::vector< Clusterable > &&  elems )

inline

Cluster() [6/6]

template<typename... Cs>

mpqc::Cluster::Cluster ( Cs...  cs )

inline

Member Function Documentation

add_clusterable()

template<typename T >

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

inline

begin()

std::vector<Clusterable>::const_iterator mpqc::Cluster::begin ( ) const

inline

begin returns the begin iterator to the vector of clusterables.

center()

Vector3d const& mpqc::Cluster::center ( ) const

inline

clear()

void mpqc::Cluster::clear ( )

inline

end()

std::vector<Clusterable>::const_iterator mpqc::Cluster::end ( ) const

inline

end returns the end iterator to the vector of clusterables

operator=() [1/2]

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

default

operator=() [2/2]

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

default

set_center()

void mpqc::Cluster::set_center ( Vector3d  point )

inline

sets the center equal to a point.

size()

int64_t mpqc::Cluster::size ( ) const

inline

sum_distances_from_center()

double mpqc::Cluster::sum_distances_from_center

(

)

const

sum_distances_from_center calculates the sum of the disances of each clusterable to the center of the cluster.

Returns

reduction over the distances to the cluster center of the clusterables.

update_center()

void mpqc::Cluster::update_center

(

)

will update the center based on the current elements.

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

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