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MPQC_IntegralEvaluatorFactory_Impl.hh
1 //
2 // File: MPQC_IntegralEvaluatorFactory_Impl.hh
3 // Symbol: MPQC.IntegralEvaluatorFactory-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.10.2
6 // Description: Server-side implementation for MPQC.IntegralEvaluatorFactory
7 //
8 // WARNING: Automatically generated; only changes within splicers preserved
9 //
10 // babel-version = 0.10.2
11 //
12
13 #ifndef included_MPQC_IntegralEvaluatorFactory_Impl_hh
14 #define included_MPQC_IntegralEvaluatorFactory_Impl_hh
15
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
18 #endif
19 #ifndef included_MPQC_IntegralEvaluatorFactory_IOR_h
20 #include "MPQC_IntegralEvaluatorFactory_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_ContractionTransform_hh
29 #include "Chemistry_QC_GaussianBasis_ContractionTransform.hh"
30 #endif
31 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh
32 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh"
33 #endif
34 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator2_hh
35 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh"
36 #endif
37 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator3_hh
38 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator3.hh"
39 #endif
40 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator4_hh
41 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh"
42 #endif
43 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh
44 #include "Chemistry_QC_GaussianBasis_Molecular.hh"
45 #endif
46 #ifndef included_MPQC_IntegralEvaluatorFactory_hh
47 #include "MPQC_IntegralEvaluatorFactory.hh"
48 #endif
49 #ifndef included_gov_cca_CCAException_hh
50 #include "gov_cca_CCAException.hh"
51 #endif
52 #ifndef included_gov_cca_Services_hh
53 #include "gov_cca_Services.hh"
54 #endif
55 #ifndef included_sidl_BaseInterface_hh
56 #include "sidl_BaseInterface.hh"
57 #endif
58 #ifndef included_sidl_ClassInfo_hh
59 #include "sidl_ClassInfo.hh"
60 #endif
61
62
63 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._includes)
64 #include <chemistry/qc/basis/gaussbas.h>
65 #include "cca.h"
66 #include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
67 #include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
68 #include "util/IO.h"
69 #include "jc++/jc++.h"
70 #include "jc++/util/jc++util.h"
71 #include "parameters/parametersStar.h"
72 #include "port/portInterfaces.h"
73 #include "port/supportInterfaces.h"
74 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._includes)
75
76 namespace MPQC {
77
81 class IntegralEvaluatorFactory_impl
82 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._inherits)
83
107 // Put additional inheritance here...
108 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._inherits)
109 {
110
111 private:
112 // Pointer back to IOR.
113 // Use this to dispatch back through IOR vtable.
114 IntegralEvaluatorFactory self;
115
116 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._implementation)
117 gov::cca::Services services_;
118 Chemistry::Molecule molecule_;
119 StringParameter *package_param_;
120 ConfigurableParameterPort* setup_parameters(
121 ConfigurableParameterFactory *cpf);
122 std::string package_;
123 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._implementation)
124
125 private:
126 // private default constructor (required)
127 IntegralEvaluatorFactory_impl()
128 {}
129
130 public:
131 // sidl constructor (required)
132 // Note: alternate Skel constructor doesn't call addref()
133 // (fixes bug #275)
134 IntegralEvaluatorFactory_impl( struct MPQC_IntegralEvaluatorFactory__object
135 * s ) : self(s,true) { _ctor(); }
136
137 // user defined construction
138 void _ctor();
139
140 // virtual destructor (required)
141 virtual ~IntegralEvaluatorFactory_impl() { _dtor(); }
142
143 // user defined destruction
144 void _dtor();
145
146 // static class initializer
147 static void _load();
148
149 public:
150
151
169 void
170 setServices (
171 /* in */ ::gov::cca::Services services
172 )
173 throw (
174 ::gov::cca::CCAException
175 );
176
177
182 void
183 set_molecular (
184 /* in */ ::Chemistry::QC::GaussianBasis::Molecular molbasis
185 )
186 throw ()
187 ;
188
189
194 ::Chemistry::QC::GaussianBasis::Molecular
195 get_molecular() throw ()
196 ;
197
202 void
203 set_molecule (
204 /* in */ ::Chemistry::Molecule mol
205 )
206 throw ()
207 ;
208
209
214 ::Chemistry::Molecule
215 get_molecule() throw ()
216 ;
217
222 void
223 set_integral_package (
224 /* in */ const ::std::string& label
225 )
226 throw ()
227 ;
228
229
238 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
239 get_integral_evaluator2 (
240 /* in */ const ::std::string& label,
241 /* in */ int64_t max_deriv,
242 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
243 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2
244 )
245 throw ()
246 ;
247
248
258 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
259 get_nuclear_evaluator (
260 /* in */ int64_t max_deriv,
261 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
262 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
263 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
264 )
265 throw ()
266 ;
267
268
278 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2
279 get_hcore_evaluator (
280 /* in */ int64_t max_deriv,
281 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
282 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
283 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
284 )
285 throw ()
286 ;
287
288
298 ::Chemistry::QC::GaussianBasis::IntegralEvaluator3
299 get_integral_evaluator3 (
300 /* in */ const ::std::string& label,
301 /* in */ int64_t max_deriv,
302 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
303 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
304 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3
305 )
306 throw ()
307 ;
308
309
320 ::Chemistry::QC::GaussianBasis::IntegralEvaluator4
321 get_integral_evaluator4 (
322 /* in */ const ::std::string& label,
323 /* in */ int64_t max_deriv,
324 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
325 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
326 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3,
327 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs4
328 )
329 throw ()
330 ;
331
332
337 ::Chemistry::QC::GaussianBasis::ContractionTransform
338 get_contraction_transform() throw ()
339 ;
340 }; // end class IntegralEvaluatorFactory_impl
341
342 } // end namespace MPQC
343
344 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._misc)
345 // Put miscellaneous things here...
346 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._misc)
347
348 #endif