mpqc::AtomBasedClusterable Class Reference

Documentation

The AtomBasedClusterable is a class that holds any clusterable type that is built up from atoms.

AtomBasedClusterables must be able to return the total mass of the clusterable as well as the total atomic number. Finally they need to be collapsable to a vector of atoms.

Public Member Functions
template<typename C , typename X = meta::disable_if_same_or_derived< AtomBasedClusterable, C>>
	AtomBasedClusterable (C &&c)
	AtomBasedClusterable (AtomBasedClusterable const &c)=default
AtomBasedClusterable &	operator= (AtomBasedClusterable const &c)=default
	AtomBasedClusterable (AtomBasedClusterable &&c)=default
AtomBasedClusterable &	operator= (AtomBasedClusterable &&c)=default
Vector3d const &	com () const
std::vector< Atom >	atoms () const
	Vector of atoms that make up the clusterable. More...
double	mass () const
int64_t	total_atomic_number () const
size_t	natoms () const
void	update (const std::vector< Atom > &atoms, size_t &pos) const
void	apply (const std::function< void(Atom &)> &op) const
std::ostream &	print (std::ostream &os) const

Constructor & Destructor Documentation

AtomBasedClusterable() [1/3]

template<typename C , typename X = meta::disable_if_same_or_derived< AtomBasedClusterable, C>>

mpqc::AtomBasedClusterable::AtomBasedClusterable ( C &&  c )

inlineexplicit

AtomBasedClusterable() [2/3]

mpqc::AtomBasedClusterable::AtomBasedClusterable ( AtomBasedClusterable const &  c )

default

AtomBasedClusterable() [3/3]

mpqc::AtomBasedClusterable::AtomBasedClusterable ( AtomBasedClusterable &&  c )

default

Member Function Documentation

apply()

void mpqc::AtomBasedClusterable::apply ( const std::function< void(Atom &)> &  op ) const

inline

atoms()

std::vector<Atom> mpqc::AtomBasedClusterable::atoms ( ) const

inline

Vector of atoms that make up the clusterable.

com()

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

inline

mass()

double mpqc::AtomBasedClusterable::mass ( ) const

inline

natoms()

size_t mpqc::AtomBasedClusterable::natoms ( ) const

inline

operator=() [1/2]

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

default

operator=() [2/2]

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

default

print()

std::ostream& mpqc::AtomBasedClusterable::print ( std::ostream &  os ) const

inline

total_atomic_number()

int64_t mpqc::AtomBasedClusterable::total_atomic_number ( ) const

inline

update()

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

inline

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

• mpqc/chemistry/molecule/atom_based_cluster_concept.h