MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

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
78 namespace MPQC {
79
83 class Chemistry_QC_ModelFactory_impl
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
142 sc::Ref<sc::MessageGrp> grp_;
143 sc::Ref<sc::ThreadGrp> thread_;
144 sc::Ref<sc::MemoryGrp> memory_;
145
146 sc::Ref<sc::IntegralCCA> intcca_;
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)
155 Chemistry_QC_ModelFactory_impl()
156 {}
157
158 public:
159 // sidl constructor (required)
160 // Note: alternate Skel constructor doesn't call addref()
161 // (fixes bug #275)
162 Chemistry_QC_ModelFactory_impl( struct
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
198 setServices (
199 /* in */ ::gov::cca::Services services
200 )
201 throw (
202 ::gov::cca::CCAException
203 );
204
205
210 void
211 set_theory (
212 /* in */ const ::std::string& theory
213 )
214 throw ()
215 ;
216
217
222 void
223 set_basis (
224 /* in */ const ::std::string& basis
225 )
226 throw ()
227 ;
228
229
234 void
235 set_molecule (
236 /* in */ ::Chemistry::Molecule molecule
237 )
238 throw ()
239 ;
240
241
247 void
248 set_integral_factory (
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