13 #ifndef included_MPQC_Chemistry_QC_ModelFactory_Impl_hh 14 #define included_MPQC_Chemistry_QC_ModelFactory_Impl_hh 16 #ifndef included_sidl_cxx_hh 17 #include "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" 70 #include "jc++/jc++.h" 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:83
void setServices(::gov::cca::Services services)
Starts up a component presence in the calling framework.
void set_theory(const ::std::string &theory)
Set the theory name 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.
int32_t finalize()
This can be called when this Model object is no longer needed.
::Chemistry::QC::Model get_model()
Returns a newly created Model.
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_molecule(::Chemistry::Molecule molecule)
Set the Molecule to use for Model's created with get_model.