MPQC::Chemistry_Molecule_impl Class Reference

Symbol "MPQC.Chemistry_Molecule" (version 0.2). More...

#include <MPQC_Chemistry_Molecule_Impl.hh>

Public Member Functions
	Chemistry_Molecule_impl (struct MPQC_Chemistry_Molecule__object *s)
void	_ctor ()
void	_dtor ()
void	initialize_pointer (void *ptr) throw ()
	user defined non-static method.
void	setServices (::gov::cca::Services services) throw ()
	Obtain Services handle, through which the component communicates with the framework.
void	initialize (int32_t natom) throw ()
	user defined non-static method.
::Physics::Units	get_units () throw ()
	user defined non-static method.
int64_t	get_n_atom () throw ()
	user defined non-static method.
int64_t	get_atomic_number (int64_t atomnum) throw ()
	user defined non-static method.
void	set_atomic_number (int64_t atomnum, int64_t atomic_number) throw ()
	user defined non-static method.
double	get_net_charge () throw ()
	user defined non-static method.
void	set_net_charge (double charge) throw ()
	user defined non-static method.
double	get_cart_coor (int64_t atomnum, int32_t xyz) throw ()
	user defined non-static method.
void	set_cart_coor (int64_t atomnum, int32_t xyz, double val) throw ()
	user defined non-static method.
::std::string	get_atomic_label (int64_t atomnum) throw ()
	user defined non-static method.
void	set_atomic_label (int64_t atomnum, const ::std::string &label) throw ()
	user defined non-static method.
::Physics::PointGroup	get_symmetry () throw ()
	user defined non-static method.
::sidl::array< double >	get_coor () throw ()
	user defined non-static method.
void	set_coor (::sidl::array< double > x) throw ()
	user defined non-static method.

Detailed Description

Symbol "MPQC.Chemistry_Molecule" (version 0.2).

Chemistry_Molecule_impl implements a class interface for molecule data.

This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.

Member Function Documentation

get_atomic_label()

::std::string MPQC::Chemistry_Molecule_impl::get_atomic_label	(	int64_t	atomnum	)
throw	(	)

user defined non-static method.

References get_atomic_label().

Referenced by get_atomic_label().

get_atomic_number()

int64_t MPQC::Chemistry_Molecule_impl::get_atomic_number	(	int64_t	atomnum	)
throw	(	)

user defined non-static method.

References get_atomic_number().

Referenced by get_atomic_number().

get_cart_coor()

double MPQC::Chemistry_Molecule_impl::get_cart_coor	(	int64_t	atomnum,
		int32_t	xyz )
throw	(	)

user defined non-static method.

References get_cart_coor().

Referenced by get_cart_coor().

get_coor()

::sidl::array< double > MPQC::Chemistry_Molecule_impl::get_coor	(		)
throw	(	)

user defined non-static method.

References get_coor().

Referenced by get_coor().

get_n_atom()

int64_t MPQC::Chemistry_Molecule_impl::get_n_atom	(		)
throw	(	)

user defined non-static method.

References get_n_atom().

Referenced by get_n_atom().

get_net_charge()

double MPQC::Chemistry_Molecule_impl::get_net_charge	(		)
throw	(	)

user defined non-static method.

References get_net_charge().

Referenced by get_net_charge().

get_symmetry()

::Physics::PointGroup MPQC::Chemistry_Molecule_impl::get_symmetry	(		)
throw	(	)

user defined non-static method.

References get_symmetry().

Referenced by get_symmetry().

set_atomic_label()

void MPQC::Chemistry_Molecule_impl::set_atomic_label	(	int64_t	atomnum,
		const ::std::string &	label )
throw	(	)

user defined non-static method.

References set_atomic_label().

Referenced by set_atomic_label().

set_atomic_number()

void MPQC::Chemistry_Molecule_impl::set_atomic_number	(	int64_t	atomnum,
		int64_t	atomic_number )
throw	(	)

user defined non-static method.

References set_atomic_number().

Referenced by set_atomic_number().

set_cart_coor()

void MPQC::Chemistry_Molecule_impl::set_cart_coor	(	int64_t	atomnum,
		int32_t	xyz,
		double	val )
throw	(	)

user defined non-static method.

References set_cart_coor().

Referenced by set_cart_coor().

set_coor()

void MPQC::Chemistry_Molecule_impl::set_coor	(	::sidl::array< double >	x	)
throw	(	)

user defined non-static method.

References set_coor().

Referenced by set_coor().

set_net_charge()

void MPQC::Chemistry_Molecule_impl::set_net_charge	(	double	charge	)
throw	(	)

user defined non-static method.

References set_net_charge().

Referenced by set_net_charge().

setServices()

void MPQC::Chemistry_Molecule_impl::setServices	(	::gov::cca::Services	services	)
throw	(	)

Obtain Services handle, through which the component communicates with the framework.

This is the one method that every CCA Component must implement. The component will be called with a nil/null Services pointer when it is to shut itself down.

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

• MPQC_Chemistry_Molecule_Impl.hh