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

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

No other members may be called after finalize.

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.

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.

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.

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.

Sets the accuracy for subsequent energy calculations.

Parameters:
accThe new accuracy.

Sets the accuracy for subsequent gradient calculations.

Parameters:
accThe new accuracy for gradients.

Sets the accuracy for subsequent guess Hessian calculations.

Parameters:
accThe new accuracy for guess Hessians.

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 May 25 2012 15:07:39 for MPQC 2.3.1 using the documentation package Doxygen 1.8.0.