13#ifndef included_MPQC_Chemistry_QC_ModelFactory_Impl_hh
14#define included_MPQC_Chemistry_QC_ModelFactory_Impl_hh
16#ifndef included_sidl_cxx_hh
19#ifndef included_MPQC_Chemistry_QC_ModelFactory_IOR_h
20#include "MPQC_Chemistry_QC_ModelFactory_IOR.h"
25#ifndef included_Chemistry_Molecule_hh
26#include "Chemistry_Molecule.hh"
28#ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory_hh
29#include "Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh"
31#ifndef included_Chemistry_QC_Model_hh
32#include "Chemistry_QC_Model.hh"
34#ifndef included_MPQC_Chemistry_QC_ModelFactory_hh
35#include "MPQC_Chemistry_QC_ModelFactory.hh"
37#ifndef included_gov_cca_CCAException_hh
38#include "gov_cca_CCAException.hh"
40#ifndef included_gov_cca_Services_hh
41#include "gov_cca_Services.hh"
43#ifndef included_sidl_BaseException_hh
44#include "sidl_BaseException.hh"
46#ifndef included_sidl_BaseInterface_hh
47#include "sidl_BaseInterface.hh"
49#ifndef included_sidl_ClassInfo_hh
50#include "sidl_ClassInfo.hh"
57#include "Chemistry_MoleculeFactory.hh"
58#include <util/group/message.h>
59#include <util/group/memory.h>
60#include <util/group/mstate.h>
61#include <util/group/thread.h>
62#include <util/group/pregtime.h>
64#include <chemistry/qc/intcca/intcca.h>
65#include <chemistry/qc/basis/integral.h>
67#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
68#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
71#include "jc++/util/jc++util.h"
72#include "parameters/parametersStar.h"
73#include "port/portInterfaces.h"
74#include "port/supportInterfaces.h"
127 Chemistry_QC_ModelFactory self;
132 std::string molecule_filename_;
133 StringParameter *theory_param_, *basis_param_, *molecule_filename_param_,
134 *keyval_filename_param_, *integral_buffer_param_;
136 gov::cca::Services services_;
138 Chemistry::MoleculeFactory molecule_factory_;
139 Chemistry::Molecule molecule_;
140 Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory eval_factory_;
148 ConfigurableParameterPort*
149 setup_parameters(ConfigurableParameterFactory*);
163 MPQC_Chemistry_QC_ModelFactory__object * s ) : self(s,
true) { _ctor(); }
199 ::gov::cca::Services services
202 ::gov::cca::CCAException
212 const ::std::string& theory
224 const ::std::string& basis
236 ::Chemistry::Molecule molecule
249 ::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact
260 ::Chemistry::QC::Model
262 ::sidl::BaseException
Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2)
Definition: MPQC_Chemistry_QC_ModelFactory_Impl.hh:122
::Chemistry::QC::Model get_model()
Returns a newly created Model.
void set_molecule(::Chemistry::Molecule molecule)
Set the Molecule to use for Model's created with get_model.
void setServices(::gov::cca::Services services)
Starts up a component presence in the calling framework.
int32_t finalize()
This can be called when this Model object is no longer needed.
void set_integral_factory(::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact)
Set the object to use to compute integrals for Model's created with get_model.
void set_basis(const ::std::string &basis)
Set the basis set name for Model's created with get_model.
void set_theory(const ::std::string &theory)
Set the theory name for Model's created with get_model.
A template class that maintains references counts.
Definition: ref.h:332