MPQC 2.3.1
MPQC_Chemistry_QC_ModelFactory_Impl.hh
1//
2// File: MPQC_Chemistry_QC_ModelFactory_Impl.hh
3// Symbol: MPQC.Chemistry_QC_ModelFactory-v0.2
4// Symbol Type: class
5// Babel Version: 0.10.2
6// Description: Server-side implementation for MPQC.Chemistry_QC_ModelFactory
7//
8// WARNING: Automatically generated; only changes within splicers preserved
9//
10// babel-version = 0.10.2
11//
12
13#ifndef included_MPQC_Chemistry_QC_ModelFactory_Impl_hh
14#define included_MPQC_Chemistry_QC_ModelFactory_Impl_hh
15
16#ifndef included_sidl_cxx_hh
17#include "sidl_cxx.hh"
18#endif
19#ifndef included_MPQC_Chemistry_QC_ModelFactory_IOR_h
20#include "MPQC_Chemistry_QC_ModelFactory_IOR.h"
21#endif
22//
23// Includes for all method dependencies.
24//
25#ifndef included_Chemistry_Molecule_hh
26#include "Chemistry_Molecule.hh"
27#endif
28#ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory_hh
29#include "Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh"
30#endif
31#ifndef included_Chemistry_QC_Model_hh
32#include "Chemistry_QC_Model.hh"
33#endif
34#ifndef included_MPQC_Chemistry_QC_ModelFactory_hh
35#include "MPQC_Chemistry_QC_ModelFactory.hh"
36#endif
37#ifndef included_gov_cca_CCAException_hh
38#include "gov_cca_CCAException.hh"
39#endif
40#ifndef included_gov_cca_Services_hh
41#include "gov_cca_Services.hh"
42#endif
43#ifndef included_sidl_BaseException_hh
44#include "sidl_BaseException.hh"
45#endif
46#ifndef included_sidl_BaseInterface_hh
47#include "sidl_BaseInterface.hh"
48#endif
49#ifndef included_sidl_ClassInfo_hh
50#include "sidl_ClassInfo.hh"
51#endif
52
53
54// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._includes)
55
56#include <string>
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>
63//#include <util/group/messmpi.h>
64#include <chemistry/qc/intcca/intcca.h>
65#include <chemistry/qc/basis/integral.h>
66#include "cca.h"
67#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
68#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
69#include "util/IO.h"
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"
75
76// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._includes)
77
78namespace MPQC {
79
84 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._inherits)
85
120 // Put additional inheritance here...
121 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._inherits)
122 {
123
124 private:
125 // Pointer back to IOR.
126 // Use this to dispatch back through IOR vtable.
127 Chemistry_QC_ModelFactory self;
128
129 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._implementation)
130 std::string theory_;
131 std::string basis_;
132 std::string molecule_filename_;
133 StringParameter *theory_param_, *basis_param_, *molecule_filename_param_,
134 *keyval_filename_param_, *integral_buffer_param_;
135
136 gov::cca::Services services_;
137
138 Chemistry::MoleculeFactory molecule_factory_;
139 Chemistry::Molecule molecule_;
140 Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory eval_factory_;
141
145
147
148 ConfigurableParameterPort*
149 setup_parameters(ConfigurableParameterFactory*);
150
151 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._implementation)
152
153 private:
154 // private default constructor (required)
156 {}
157
158 public:
159 // sidl constructor (required)
160 // Note: alternate Skel constructor doesn't call addref()
161 // (fixes bug #275)
163 MPQC_Chemistry_QC_ModelFactory__object * s ) : self(s,true) { _ctor(); }
164
165 // user defined construction
166 void _ctor();
167
168 // virtual destructor (required)
169 virtual ~Chemistry_QC_ModelFactory_impl() { _dtor(); }
170
171 // user defined destruction
172 void _dtor();
173
174 // static class initializer
175 static void _load();
176
177 public:
178
179
197 void
199 /* in */ ::gov::cca::Services services
200 )
201 throw (
202 ::gov::cca::CCAException
203 );
204
205
210 void
212 /* in */ const ::std::string& theory
213 )
214 throw ()
215 ;
216
217
222 void
224 /* in */ const ::std::string& basis
225 )
226 throw ()
227 ;
228
229
234 void
236 /* in */ ::Chemistry::Molecule molecule
237 )
238 throw ()
239 ;
240
241
247 void
249 /* in */ ::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact
250 )
251 throw ()
252 ;
253
254
260 ::Chemistry::QC::Model
261 get_model() throw (
262 ::sidl::BaseException
263 );
264
269 int32_t
270 finalize() throw ()
271 ;
272 }; // end class Chemistry_QC_ModelFactory_impl
273
274} // end namespace MPQC
275
276// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_ModelFactory._misc)
277// Put miscellaneous things here...
278// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_ModelFactory._misc)
279
280#endif
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

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