mpqc.Chemistry.Molecule
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
◆ apply()
|
inline |
◆ center()
|
inline |
◆ center_of_mass()
|
inline |
◆ collapse_to_atoms()
|
inline |
◆ mass()
|
inline |
◆ natoms()
|
inline |
◆ operator<<()
| std::ostream & mpqc::operator<< | ( | std::ostream & | os, |
| Molecule const & | mol | ||
| ) |
Make Molecules printable.
◆ total_atomic_number()
|
inline |
◆ update()
|
inline |
