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Chemistry::QC::ModelFactoryInterface Interface Reference

The ModelFactory is used to create new instances of Model's. More...

List of all members.

Public Member Functions

void set_input_string (in string input)
 Set a string for package-specific input.
void set_input_filename (in string input)
 Set package-specific input filename.
void set_theory (in string theory)
 Set the theory name for Model's created with get_model.
void set_basis (in string basis)
 Set the basis set name for Model's created with get_model.
void set_molecule (in MoleculeInterface molecule)
 Set the Molecule to use for Model's created with get_model.
void set_integral_factory (in GaussianBasis.IntegralEvaluatorFactoryInterface intfact)
 Set the object to use to compute integrals for Model's created with get_model.
ModelInterface get_model ()
 Returns a newly created Model.
int finalize ()
 This should be called when the object is no longer needed.


Detailed Description

The ModelFactory is used to create new instances of Model's.


Member Function Documentation

int Chemistry::QC::ModelFactoryInterface::finalize  ) 
 

This should be called when the object is no longer needed.

No other members may be called after finalize.

ModelInterface Chemistry::QC::ModelFactoryInterface::get_model  ) 
 

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.

void Chemistry::QC::ModelFactoryInterface::set_basis in string  basis  ) 
 

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 Chemistry::QC::ModelFactoryInterface::set_input_filename in string  input  ) 
 

Set package-specific input filename.

Parameters:
filename Package-specific input filename.

void Chemistry::QC::ModelFactoryInterface::set_input_string in string  input  ) 
 

Set a string for package-specific input.

Parameters:
input A string giving package-specific input.

void Chemistry::QC::ModelFactoryInterface::set_integral_factory in GaussianBasis.IntegralEvaluatorFactoryInterface  intfact  ) 
 

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

Parameters:
intfact An object of type GaussianBasis.IntegralEvaluatorFactory.

void Chemistry::QC::ModelFactoryInterface::set_molecule in MoleculeInterface  molecule  ) 
 

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

Parameters:
molecule An object of type Molecule.

void Chemistry::QC::ModelFactoryInterface::set_theory in string  theory  ) 
 

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

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


The documentation for this interface was generated from the following file:
Generated on Mon Jun 4 13:03:04 2007 for cca-chem-generic by  doxygen 1.3.9.1