mpqc::MolecularCoordinates Class Reference

Collaboration diagram for mpqc::MolecularCoordinates:

Documentation

The MolecularCoordinates abstract class describes the coordinate system used to describe a molecule. It is used to convert a molecule's Cartesian coordinates to and from this coordinate system.

Public Member Functions
	MolecularCoordinates (const std::shared_ptr< Molecule > &mol)
	MolecularCoordinates (const KeyVal &kv)
	The KeyVal constructor. More...
virtual	~MolecularCoordinates ()
virtual size_t	size () const =0
virtual size_t	nconstrained () const
const std::shared_ptr< Molecule >	molecule () const
virtual std::shared_ptr< MolecularCoordinates >	clone () const =0
virtual void	print (std::ostream &os=ExEnv::out0()) const =0
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...

Protected Member Functions
void	update_molecule (const std::vector< Atom > &atoms)

Friends
template<std::size_t N>
void	increment (MolecularCoordinates *, std::array< size_t, N >, std::array< double, N >)

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...

Constructor & Destructor Documentation

MolecularCoordinates() [1/2]

MolecularCoordinates::MolecularCoordinates

(

const std::shared_ptr< Molecule > &

mol

)

MolecularCoordinates() [2/2]

MolecularCoordinates::MolecularCoordinates

(

const KeyVal &

kv

)

The KeyVal constructor.

Parameters

kv	the KeyVal object to be queried

The KeyVal object will be query the following keywords:

Keyword	Type	Default	Description
atoms	Molecule	none	the molecule

~MolecularCoordinates()

MolecularCoordinates::~MolecularCoordinates ( )

virtual

Member Function Documentation

clone()

virtual std::shared_ptr<MolecularCoordinates> mpqc::MolecularCoordinates::clone ( ) const

pure virtual

clones this object

Returns

a clone of this object

Implemented in mpqc::CartMolecularCoordinates.

molecule()

const std::shared_ptr<Molecule> mpqc::MolecularCoordinates::molecule ( ) const

inline

Returns

pointer to the molecule

nconstrained()

size_t MolecularCoordinates::nconstrained ( ) const

virtual

Reports the number of constrained coordinates. The default is zero.

Returns

the number of constrained coordinates

print()

virtual void mpqc::MolecularCoordinates::print ( std::ostream &  os = ExEnv::out0() ) const

pure virtual

prints this object to a std::ostream @params os the std::ostream object to which the output will be directed

Implemented in mpqc::CartMolecularCoordinates.

size()

virtual size_t mpqc::MolecularCoordinates::size ( ) const

pure virtual

Reports the number of coordinates

Returns

the number of coordinates

Implemented in mpqc::CartMolecularCoordinates.

update_molecule()

void mpqc::MolecularCoordinates::update_molecule ( const std::vector< Atom > &  atoms )

inlineprotected

Friends And Related Function Documentation

increment

template<std::size_t N>

void increment ( MolecularCoordinates *  coords, std::array< size_t, N >  coord_idxs, std::array< double, N >  step  )

friend

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

• mpqc/chemistry/molecule/coords.h
• mpqc/chemistry/molecule/coords.cpp