•All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Modules Pages
Search Results
mpqc::CartMolecularCoordinates Class Reference
Collaboration diagram for mpqc::CartMolecularCoordinates:
Documentation
The CartMolecularCoordinates class represents Cartesian coordinates of a Molecule.
Public Member Functions | |
| CartMolecularCoordinates (const std::shared_ptr< Molecule > &mol) | |
| CartMolecularCoordinates (const KeyVal &kv) | |
| The KeyVal constructor. More... | |
| virtual ~CartMolecularCoordinates () | |
| size_t size () const override | |
| std::shared_ptr< MolecularCoordinates > clone () const override | |
| void displace (size_t ncoords, size_t *coords, double *displacements) override | |
| void print (std::ostream &os=ExEnv::out0()) const override | |
 Public Member Functions inherited from mpqc::MolecularCoordinates | |
| MolecularCoordinates (const std::shared_ptr< Molecule > &mol) | |
| MolecularCoordinates (const KeyVal &kv) | |
| The KeyVal constructor. More... | |
| virtual ~MolecularCoordinates () | |
| virtual size_t nconstrained () const | |
| const std::shared_ptr< Molecule > molecule () const | |
| Public Member Functions inherited from mpqc::DescribedClass | |
| DescribedClass ()=default | |
| virtual ~DescribedClass () | |
| std::string class_key () const | |
| Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass > | |
| virtual ~enable_shared_from_this ()=default | |
| std::shared_ptr< DescribedClass > shared_from_this () | |
| returns the pointer to this object More... | |
| std::shared_ptr< std::add_const_t< DescribedClass > > shared_from_this () const | |
| returns the pointer to this object More... | |
| Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this | |
| virtual ~virt_base_of_enable_shared_from_this ()=default | |
| bool shared_from_this_possible () const | |
| template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>> | |
| std::shared_ptr< Target > cast_shared_from_this_to () | |
| returns the pointer to this cast to a particular type More... | |
| template<typename Target > | |
| std::shared_ptr< std::add_const_t< Target > > cast_shared_from_this_to () const | |
| returns the pointer to this cast to a particular type More... | |
Additional Inherited Members | |
| Public Types inherited from mpqc::DescribedClass | |
| typedef std::shared_ptr< DescribedClass >(* keyval_ctor_wrapper_type) (const KeyVal &) | |
| Static Public Member Functions inherited from mpqc::DescribedClass | |
| static keyval_ctor_wrapper_type type_to_keyval_ctor (const std::string &type_name) | |
| template<typename T > | |
| static void register_keyval_ctor () | |
| template<typename T > | |
| static bool is_registered () | |
| template<typename T > | |
| static std::string class_key () | |
| static const keyval_ctor_registry_type & keyval_ctor_registry () | |
| returns const ref to the keyval ctor registry More... | |
| Protected Member Functions inherited from mpqc::MolecularCoordinates | |
| void update_molecule (const std::vector< Atom > &atoms) | |
Constructor & Destructor Documentation
◆ CartMolecularCoordinates() [1/2]
| CartMolecularCoordinates::CartMolecularCoordinates | ( | const std::shared_ptr< Molecule > & | mol | ) |
◆ CartMolecularCoordinates() [2/2]
| CartMolecularCoordinates::CartMolecularCoordinates | ( | const KeyVal & | kv | ) |
The KeyVal constructor.
- Parameters
-
kv the KeyVal object to be queried
The KeyVal object will be query the keywords of class MolecularCoordinates.
◆ ~CartMolecularCoordinates()
|
virtual |
Member Function Documentation
◆ clone()
|
overridevirtual |
◆ displace()
|
overridevirtual |
Implements mpqc::MolecularCoordinates.
◆ print()
|
overridevirtual |
prints this object to a std::ostream @params os the std::ostream object to which the output will be directed
Implements mpqc::MolecularCoordinates.
◆ size()
|
overridevirtual |
Reports the number of coordinates
- Returns
- the number of coordinates
Implements mpqc::MolecularCoordinates.
The documentation for this class was generated from the following files:
- mpqc/chemistry/molecule/coords.h
- mpqc/chemistry/molecule/coords.cpp
