MPQC::Chemistry_QC_ModelFactory_impl Class Reference

Chemistry_QC_ModelFactory_impl implements a component interface for supplying quantum chemistry models. More...

#include <MPQC_Chemistry_QC_ModelFactory_Impl.hh>

List of all members.

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.
void set_theory (const::std::string &theory) throw ()
 Set the theory name for Model's created with get_model.
void set_basis (const::std::string &basis) throw ()
 Set the basis set name for Model's created with get_model.
void set_molecule (::Chemistry::Molecule molecule) throw ()
 Set the Molecule to use for Model's created with get_model.
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.
::Chemistry::QC::Model get_model () throw ( ::sidl::BaseException )
 Returns a newly created Model.
int32_t finalize () throw ()
 This can be called when this Model object is no longer needed.

Static Public Member Functions

static void _load ()


Detailed Description

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

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.

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.

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.

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.

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.

::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.

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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:45 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.