MPQC 2.3.1
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
47namespace MPQC {
48
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)
76 Chemistry::Chemistry_Molecule molecule_;
77 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._implementation)
78
79 private:
80 // private default constructor (required)
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
110 /* in */ const ::std::string& keyword,
111 /* in */ const ::std::string& input
112 )
113 throw ()
114 ;
115
119 void
121 /* in */ const ::std::string& keyword,
122 /* in */ const ::std::string& filename
123 )
124 throw ()
125 ;
126
130 void
132 /* in */ const ::std::string& keyword,
133 /* in */ const ::std::string& input,
134 /* in */ void* describedclass
135 )
136 throw ()
137 ;
138
142 void
144 /* in */ void* ptr
145 )
146 throw ()
147 ;
148
149
153 void
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
181 /* in */ double acc
182 )
183 throw ()
184 ;
185
186
192 double
194 ;
195
203 void
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
225 /* in */ double acc
226 )
227 throw ()
228 ;
229
230
236 double
238 ;
239
243 ::sidl::array<double>
244 get_hessian() throw (
245 ::sidl::BaseException
246 );
247
252 void
254 /* in */ double acc
255 )
256 throw ()
257 ;
258
259
264 double
266 ;
267
271 ::sidl::array<double>
273 ::sidl::BaseException
274 );
275
280 void
282 /* in */ double acc
283 )
284 throw ()
285 ;
286
287
293 double
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
Symbol "MPQC.Chemistry_QC_Model" (version 0.2)
Definition MPQC_Chemistry_QC_Model_Impl.hh:67
void set_gradient_accuracy(double acc)
Sets the accuracy for subsequent gradient calculations.
void initialize_parsedkeyval_file(const ::std::string &keyword, const ::std::string &filename)
user defined non-static method.
void set_energy_accuracy(double acc)
Sets the accuracy for subsequent energy calculations.
::Chemistry::Molecule get_molecule()
Returns the molecule.
void set_hessian_accuracy(double acc)
Sets the accuracy for subsequent Hessian calculations.
double get_guess_hessian_accuracy()
Returns the accuracy to which the guess Hessian is already computed.
int32_t finalize()
This can be called when this Model object is no longer needed.
::sidl::array< double > get_gradient()
Returns the Cartesian gradient.
double get_energy()
user defined non-static method.
void initialize_pointer(void *ptr)
user defined non-static method.
void set_do_energy(bool doit)
This allows a programmer to request that if any result is computed, then the energy is computed too.
void set_guess_hessian_accuracy(double acc)
Sets the accuracy for subsequent guess Hessian calculations.
double get_energy_accuracy()
Returns the accuracy to which the energy is already computed.
::sidl::array< double > get_guess_hessian()
Returns a Cartesian guess Hessian.
::sidl::array< double > get_hessian()
Returns the Cartesian Hessian.
double get_gradient_accuracy()
Returns the accuracy to which the gradient is already computed.
void initialize_parsedkeyval(const ::std::string &keyword, const ::std::string &input)
user defined non-static method.
void set_molecule(::Chemistry::Molecule molecule)
Set the molecule.
double get_hessian_accuracy()
Returns the accuracy to which the Hessian is already computed.
void initialize_aggregatekeyval(const ::std::string &keyword, const ::std::string &input, void *describedclass)
user defined non-static method.
A template class that maintains references counts.
Definition ref.h:332

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