MPQC 2.3.1

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MPQC_Chemistry_QC_Model_Impl.hh
1 //
2 // File: MPQC_Chemistry_QC_Model_Impl.hh
3 // Symbol: MPQC.Chemistry_QC_Model-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.10.2
6 // Description: Server-side implementation for MPQC.Chemistry_QC_Model
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_Model_Impl_hh
14 #define included_MPQC_Chemistry_QC_Model_Impl_hh
15
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
18 #endif
19 #ifndef included_MPQC_Chemistry_QC_Model_IOR_h
20 #include "MPQC_Chemistry_QC_Model_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_MPQC_Chemistry_QC_Model_hh
29 #include "MPQC_Chemistry_QC_Model.hh"
30 #endif
31 #ifndef included_sidl_BaseException_hh
32 #include "sidl_BaseException.hh"
33 #endif
34 #ifndef included_sidl_BaseInterface_hh
35 #include "sidl_BaseInterface.hh"
36 #endif
37 #ifndef included_sidl_ClassInfo_hh
38 #include "sidl_ClassInfo.hh"
39 #endif
40
41
42 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._includes)
43 #include <chemistry/qc/wfn/wfn.h>
44 #include "Chemistry_Chemistry_Molecule.hh"
45 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._includes)
46
47 namespace MPQC {
48
52 class Chemistry_QC_Model_impl
53 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._inherits)
54
65 // Put additional inheritance here...
66 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._inherits)
67 {
68
69 private:
70 // Pointer back to IOR.
71 // Use this to dispatch back through IOR vtable.
72 Chemistry_QC_Model self;
73
74 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._implementation)
75 sc::Ref<sc::Wavefunction> wfn_;
76 Chemistry::Chemistry_Molecule molecule_;
77 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._implementation)
78
79 private:
80 // private default constructor (required)
81 Chemistry_QC_Model_impl()
82 {}
83
84 public:
85 // sidl constructor (required)
86 // Note: alternate Skel constructor doesn't call addref()
87 // (fixes bug #275)
88 Chemistry_QC_Model_impl( struct MPQC_Chemistry_QC_Model__object * s ) :
89 self(s,true) { _ctor(); }
90
91 // user defined construction
92 void _ctor();
93
94 // virtual destructor (required)
95 virtual ~Chemistry_QC_Model_impl() { _dtor(); }
96
97 // user defined destruction
98 void _dtor();
99
100 // static class initializer
101 static void _load();
102
103 public:
104
108 void
109 initialize_parsedkeyval (
110 /* in */ const ::std::string& keyword,
111 /* in */ const ::std::string& input
112 )
113 throw ()
114 ;
115
119 void
120 initialize_parsedkeyval_file (
121 /* in */ const ::std::string& keyword,
122 /* in */ const ::std::string& filename
123 )
124 throw ()
125 ;
126
130 void
131 initialize_aggregatekeyval (
132 /* in */ const ::std::string& keyword,
133 /* in */ const ::std::string& input,
134 /* in */ void* describedclass
135 )
136 throw ()
137 ;
138
142 void
143 initialize_pointer (
144 /* in */ void* ptr
145 )
146 throw ()
147 ;
148
149
153 void
154 set_molecule (
155 /* in */ ::Chemistry::Molecule molecule
156 )
157 throw ()
158 ;
159
160
164 ::Chemistry::Molecule
165 get_molecule() throw ()
166 ;
170 double
171 get_energy() throw (
172 ::sidl::BaseException
173 );
174
179 void
180 set_energy_accuracy (
181 /* in */ double acc
182 )
183 throw ()
184 ;
185
186
192 double
193 get_energy_accuracy() throw ()
194 ;
195
203 void
204 set_do_energy (
205 /* in */ bool doit
206 )
207 throw ()
208 ;
209
210
214 ::sidl::array<double>
215 get_gradient() throw (
216 ::sidl::BaseException
217 );
218
223 void
224 set_gradient_accuracy (
225 /* in */ double acc
226 )
227 throw ()
228 ;
229
230
236 double
237 get_gradient_accuracy() throw ()
238 ;
239
243 ::sidl::array<double>
244 get_hessian() throw (
245 ::sidl::BaseException
246 );
247
252 void
253 set_hessian_accuracy (
254 /* in */ double acc
255 )
256 throw ()
257 ;
258
259
264 double
265 get_hessian_accuracy() throw ()
266 ;
267
271 ::sidl::array<double>
272 get_guess_hessian() throw (
273 ::sidl::BaseException
274 );
275
280 void
281 set_guess_hessian_accuracy (
282 /* in */ double acc
283 )
284 throw ()
285 ;
286
287
293 double
294 get_guess_hessian_accuracy() throw ()
295 ;
296
301 int32_t
302 finalize() throw ()
303 ;
304 }; // end class Chemistry_QC_Model_impl
305
306 } // end namespace MPQC
307
308 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._misc)
309 // Put miscellaneous things here...
310 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._misc)
311
312 #endif