Collaboration diagram for mpqc.Chemistry.Molecule:

The molecule module contains information about how to make and cluster molecules. More...

Documentation

The molecule module contains information about how to make and cluster molecules.

Provides Molecule class and related functionality.

Classes
class mpqc::AtomBasedClusterConcept

class mpqc::AtomBasedClusterModel< T >

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

class mpqc::ClusterConcept

class mpqc::ClusterModel< T >

class mpqc::Clusterable
The Clusterable is a class that holds any clusterable type. More...

class mpqc::MolecularFormula

class mpqc::Molecule
Molecule is a class which contains a vector of AtomBasedClusterables. More...

Functions
double mpqc::mass (AtomBasedClusterable const &ac)

int64_t mpqc::total_atomic_number (AtomBasedClusterable const &ac)

size_t mpqc::natoms (AtomBasedClusterable const &ac)

Vector3d const & mpqc::center (AtomBasedClusterable const &ac)

Vector3d const & mpqc::center_of_mass (AtomBasedClusterable const &ac)

std::vector< Atom > mpqc::collapse_to_atoms (AtomBasedClusterable const &ac)

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

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

std::ostream & mpqc::operator<< (std::ostream &, Molecule const &)
Make Molecules printable. More...

Function Documentation

inline

Vector3d const& mpqc::center ( AtomBasedClusterable const & ac )

inline

Vector3d const& mpqc::center_of_mass ( AtomBasedClusterable const & ac )

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std::vector<Atom> mpqc::collapse_to_atoms ( AtomBasedClusterable const & ac )

inline

double mpqc::mass ( AtomBasedClusterable const & ac )

inline

size_t mpqc::natoms ( AtomBasedClusterable const & ac )

inline

Make Molecules printable.

int64_t mpqc::total_atomic_number ( AtomBasedClusterable const & ac )

inline

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