MPQC::Chemistry_QC_ModelFactory_impl Class Reference

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

#include <MPQC_Chemistry_QC_ModelFactory_Impl.hh>

Public Member Functions
	Chemistry_QC_ModelFactory_impl (struct MPQC_Chemistry_QC_ModelFactory__object *s)
void	_ctor ()
void	_dtor ()
void	setServices (::gov::cca::Services services) throw ( ::gov::cca::CCAException )
	Starts up a component presence in the calling framework. More...
void	set_theory (const ::std::string &theory) throw ()
	Set the theory name for Model's created with get_model. More...
void	set_basis (const ::std::string &basis) throw ()
	Set the basis set name for Model's created with get_model. More...
void	set_molecule (::Chemistry::Molecule molecule) throw ()
	Set the Molecule to use for Model's created with get_model. More...
void	set_integral_factory (::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact) throw ()
	Set the object to use to compute integrals for Model's created with get_model. More...
::Chemistry::QC::Model	get_model () throw ( ::sidl::BaseException )
	Returns a newly created Model. More...
int32_t	finalize () throw ()
	This can be called when this Model object is no longer needed. More...

Static Public Member Functions
static void	_load ()

Detailed Description

Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2)

Chemistry_QC_ModelFactory_impl implements a component interface for supplying quantum chemistry models.

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.

For use directly in a framework, the parameter port recognizes the following parameters:

string theory

Method to employ. The default is HF.

string basis

Gaussian basis set to use. The default is STO-3G.

string molecule_filename

Name of file providing molecule data. See cca-chem documentation for formatting details.

string keyval_filename

Name of file providing MPQC keyval input.

string integral_buffer

Type of integral buffer to use: opaque or array. See IntegralEvaluator documentation for details. The default is opaque.

These parameters must be set by the client for embedded use.

Member Function Documentation

finalize()

int32_t MPQC::Chemistry_QC_ModelFactory_impl::finalize	(		)
throw	(
	)

This can be called when this Model object is no longer needed.

No other members may be called after finalize.

get_model()

::Chemistry::QC::Model MPQC::Chemistry_QC_ModelFactory_impl::get_model	(		)
throw	(	::sidl::BaseException
	)

Returns a newly created Model.

Before get_model can be called, set_theory, set_basis, and set_molecule must be called.

Returns

The new Model instance.

set_basis()

void MPQC::Chemistry_QC_ModelFactory_impl::set_basis	(	const ::std::string &	basis	)
throw	(
	)

Set the basis set name for Model's created with get_model.

Parameters

basis

The basis set name to use, for example, aug-cc-pVDZ.

set_integral_factory()

void MPQC::Chemistry_QC_ModelFactory_impl::set_integral_factory	(	::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory	intfact	)
throw	(
	)

Set the object to use to compute integrals for Model's created with get_model.

Parameters

intfact

An object of type GaussianBasis.IntegralEvaluatorFactory.

set_molecule()

void MPQC::Chemistry_QC_ModelFactory_impl::set_molecule	(	::Chemistry::Molecule	molecule	)
throw	(
	)

Set the Molecule to use for Model's created with get_model.

Parameters

molecule

An object of type Molecule.

set_theory()

void MPQC::Chemistry_QC_ModelFactory_impl::set_theory	(	const ::std::string &	theory	)
throw	(
	)

Set the theory name for Model's created with get_model.

Parameters

theory

A string giving the name of the theory, for example, B3LYP.

setServices()

void MPQC::Chemistry_QC_ModelFactory_impl::setServices	(	::gov::cca::Services	services	)
throw	(	::gov::cca::CCAException
	)

Starts up a component presence in the calling framework.

Parameters

Svc	the component instance's handle on the framework world. Contracts concerning Svc and setServices:

The component interaction with the CCA framework and Ports begins on the call to setServices by the framework.

This function is called exactly once for each instance created by the framework.

The argument Svc will never be nil/null.

Those uses ports which are automatically connected by the framework (so-called service-ports) may be obtained via getPort during setServices.

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

• MPQC_Chemistry_QC_ModelFactory_Impl.hh