MPQC  2.3.1
Public Member Functions | Static Public Member Functions
MPQC::Chemistry_QC_Model_impl Class Reference

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

#include <MPQC_Chemistry_QC_Model_Impl.hh>

List of all members.

Public Member Functions

 Chemistry_QC_Model_impl (struct MPQC_Chemistry_QC_Model__object *s)
void _ctor ()
void _dtor ()
void initialize_parsedkeyval (const ::std::string &keyword, const ::std::string &input) throw ()
 user defined non-static method.
void initialize_parsedkeyval_file (const ::std::string &keyword, const ::std::string &filename) throw ()
 user defined non-static method.
void initialize_aggregatekeyval (const ::std::string &keyword, const ::std::string &input, void *describedclass) throw ()
 user defined non-static method.
void initialize_pointer (void *ptr) throw ()
 user defined non-static method.
void set_molecule (::Chemistry::Molecule molecule) throw ()
 Set the molecule.
::Chemistry::Molecule get_molecule () throw ()
 Returns the molecule.
double get_energy () throw ( ::sidl::BaseException )
 user defined non-static method.
void set_energy_accuracy (double acc) throw ()
 Sets the accuracy for subsequent energy calculations.
double get_energy_accuracy () throw ()
 Returns the accuracy to which the energy is already computed.
void set_do_energy (bool doit) throw ()
 This allows a programmer to request that if any result is computed, then the energy is computed too.
::sidl::array< double > get_gradient () throw ( ::sidl::BaseException )
 Returns the Cartesian gradient.
void set_gradient_accuracy (double acc) throw ()
 Sets the accuracy for subsequent gradient calculations.
double get_gradient_accuracy () throw ()
 Returns the accuracy to which the gradient is already computed.
::sidl::array< double > get_hessian () throw ( ::sidl::BaseException )
 Returns the Cartesian Hessian.
void set_hessian_accuracy (double acc) throw ()
 Sets the accuracy for subsequent Hessian calculations.
double get_hessian_accuracy () throw ()
 Returns the accuracy to which the Hessian is already computed.
::sidl::array< double > get_guess_hessian () throw ( ::sidl::BaseException )
 Returns a Cartesian guess Hessian.
void set_guess_hessian_accuracy (double acc) throw ()
 Sets the accuracy for subsequent guess Hessian calculations.
double get_guess_hessian_accuracy () throw ()
 Returns the accuracy to which the guess Hessian is already computed.
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

Symbol "MPQC.Chemistry_QC_Model" (version 0.2)

                         Chemistry_QC_Model_impl implements a component interface for

quanutm 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.


Member Function Documentation

int32_t MPQC::Chemistry_QC_Model_impl::finalize ( ) throw ()

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

No other members may be called after finalize.

double MPQC::Chemistry_QC_Model_impl::get_energy_accuracy ( ) throw ()

Returns the accuracy to which the energy is already computed.

The result is undefined if the energy has not already been computed.

Returns:
The energy accuracy.
double MPQC::Chemistry_QC_Model_impl::get_gradient_accuracy ( ) throw ()

Returns the accuracy to which the gradient is already computed.

The result is undefined if the gradient has not already been computed.

Returns:
The current gradient accuracy.
double MPQC::Chemistry_QC_Model_impl::get_guess_hessian_accuracy ( ) throw ()

Returns the accuracy to which the guess Hessian is already computed.

The result is undefined if the guess Hessian has not already been computed.

Returns:
The guess hessian accuracy.
::sidl::array<double> MPQC::Chemistry_QC_Model_impl::get_hessian ( ) throw ( ::sidl::BaseException )

Returns the Cartesian Hessian.

Returns:
The Hessian.
double MPQC::Chemistry_QC_Model_impl::get_hessian_accuracy ( ) throw ()

Returns the accuracy to which the Hessian is already computed.

The result is undefined if the Hessian has not already been computed.

::Chemistry::Molecule MPQC::Chemistry_QC_Model_impl::get_molecule ( ) throw ()

Returns the molecule.

Returns:
The Molecule object.
void MPQC::Chemistry_QC_Model_impl::set_do_energy ( bool  doit) throw ()

This allows a programmer to request that if any result is computed, then the energy is computed too.

This allows, say, for a request for a gradient to cause the energy to be computed. This computed energy is cached and returned when the get_energy() member is called.

Parameters:
doitWhether or not to compute the energy.
void MPQC::Chemistry_QC_Model_impl::set_energy_accuracy ( double  acc) throw ()

Sets the accuracy for subsequent energy calculations.

Parameters:
accThe new accuracy.
void MPQC::Chemistry_QC_Model_impl::set_gradient_accuracy ( double  acc) throw ()

Sets the accuracy for subsequent gradient calculations.

Parameters:
accThe new accuracy for gradients.
void MPQC::Chemistry_QC_Model_impl::set_guess_hessian_accuracy ( double  acc) throw ()

Sets the accuracy for subsequent guess Hessian calculations.

Parameters:
accThe new accuracy for guess Hessians.
void MPQC::Chemistry_QC_Model_impl::set_hessian_accuracy ( double  acc) throw ()

Sets the accuracy for subsequent Hessian calculations.

Parameters:
accThe new accuracy for Hessians.
void MPQC::Chemistry_QC_Model_impl::set_molecule ( ::Chemistry::Molecule  molecule) throw ()

Set the molecule.

Parameters:
moleculeThe new molecule.

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

Generated at Fri Aug 3 2012 03:28:51 for MPQC 2.3.1 using the documentation package Doxygen 1.8.1.1.