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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>>
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inlineexplicit |
◆ AtomBasedClusterable() [2/3]
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default |
◆ AtomBasedClusterable() [3/3]
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default |
Member Function Documentation
◆ apply()
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inline |
◆ atoms()
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inline |
Vector of atoms that make up the clusterable.
◆ com()
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inline |
◆ mass()
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inline |
◆ natoms()
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inline |
◆ operator=() [1/2]
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default |
◆ operator=() [2/2]
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default |
◆ print()
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inline |
◆ total_atomic_number()
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inline |
◆ update()
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inline |
The documentation for this class was generated from the following file:
- mpqc/chemistry/molecule/atom_based_cluster_concept.h