#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. | |
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 () |
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
HF
.
string basis
STO-3G
.
string molecule_filename
string keyval_filename
string integral_buffer
opaque
or array
. See IntegralEvaluator
documentation for details. The default is opaque
.
These parameters must be set by the client for embedded use.
void MPQC::Chemistry_QC_ModelFactory_impl::setServices | ( | ::gov::cca::Services | services | ) | throw ( ::gov::cca::CCAException ) |
Starts up a component presence in the calling framework.
Svc | the component instance's handle on the framework world. Contracts concerning Svc and setServices: |
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.
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.
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.
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.
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.
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.