MPQC 2.3.1

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MPQC_Chemistry_Molecule_Impl.hh
1 //
2 // File: MPQC_Chemistry_Molecule_Impl.hh
3 // Symbol: MPQC.Chemistry_Molecule-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.8.6
6 // Description: Server-side implementation for MPQC.Chemistry_Molecule
7 //
8 // WARNING: Automatically generated; only changes within splicers preserved
9 //
10 // babel-version = 0.8.6
11 //
12
13 #ifndef included_MPQC_Chemistry_Molecule_Impl_hh
14 #define included_MPQC_Chemistry_Molecule_Impl_hh
15
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
18 #endif
19 #ifndef included_MPQC_Chemistry_Molecule_IOR_h
20 #include "MPQC_Chemistry_Molecule_IOR.h"
21 #endif
22 //
23 // Includes for all method dependencies.
24 //
25 #ifndef included_MPQC_Chemistry_Molecule_hh
26 #include "MPQC_Chemistry_Molecule.hh"
27 #endif
28 #ifndef included_Physics_PointGroup_hh
29 #include "Physics_PointGroup.hh"
30 #endif
31 #ifndef included_Physics_Units_hh
32 #include "Physics_Units.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 #ifndef included_gov_cca_Services_hh
41 #include "gov_cca_Services.hh"
42 #endif
43
44
45 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._includes)
46 #include <chemistry/molecule/molecule.h>
47 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._includes)
48
49 namespace MPQC {
50
54 class Chemistry_Molecule_impl
55 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._inherits)
56
67 // Put additional inheritance here...
68 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._inherits)
69 {
70
71 private:
72 // Pointer back to IOR.
73 // Use this to dispatch back through IOR vtable.
74 Chemistry_Molecule self;
75
76 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._implementation)
77 double net_charge;
78 sc::Ref< sc::Molecule> mol;
79 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._implementation)
80
81 private:
82 // private default constructor (required)
83 Chemistry_Molecule_impl() {}
84
85 public:
86 // sidl constructor (required)
87 // Note: alternate Skel constructor doesn't call addref()
88 // (fixes bug #275)
89 Chemistry_Molecule_impl( struct MPQC_Chemistry_Molecule__object * s ) :
90 self(s,true) { _ctor(); }
91
92 // user defined construction
93 void _ctor();
94
95 // virtual destructor (required)
96 virtual ~Chemistry_Molecule_impl() { _dtor(); }
97
98 // user defined destruction
99 void _dtor();
100
101 public:
102
106 void
107 initialize_pointer (
108 /*in*/ void* ptr
109 )
110 throw ()
111 ;
112
113
122 void
123 setServices (
124 /*in*/ ::gov::cca::Services services
125 )
126 throw ()
127 ;
128
132 void
133 initialize (
134 /*in*/ int32_t natom
135 )
136 throw ()
137 ;
138
142 ::Physics::Units
143 get_units() throw ()
144 ;
148 int64_t
149 get_n_atom() throw ()
150 ;
154 int64_t
155 get_atomic_number (
156 /*in*/ int64_t atomnum
157 )
158 throw ()
159 ;
160
164 void
165 set_atomic_number (
166 /*in*/ int64_t atomnum,
167 /*in*/ int64_t atomic_number
168 )
169 throw ()
170 ;
171
175 double
176 get_net_charge() throw ()
177 ;
181 void
182 set_net_charge (
183 /*in*/ double charge
184 )
185 throw ()
186 ;
187
191 double
192 get_cart_coor (
193 /*in*/ int64_t atomnum,
194 /*in*/ int32_t xyz
195 )
196 throw ()
197 ;
198
202 void
203 set_cart_coor (
204 /*in*/ int64_t atomnum,
205 /*in*/ int32_t xyz,
206 /*in*/ double val
207 )
208 throw ()
209 ;
210
214 ::std::string
215 get_atomic_label (
216 /*in*/ int64_t atomnum
217 )
218 throw ()
219 ;
220
224 void
225 set_atomic_label (
226 /*in*/ int64_t atomnum,
227 /*in*/ const ::std::string& label
228 )
229 throw ()
230 ;
231
235 ::Physics::PointGroup
236 get_symmetry() throw ()
237 ;
241 ::sidl::array<double>
242 get_coor() throw ()
243 ;
247 void
248 set_coor (
249 /*in*/ ::sidl::array<double> x
250 )
251 throw ()
252 ;
253
254 }; // end class Chemistry_Molecule_impl
255
256 } // end namespace MPQC
257
258 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._misc)
259 // Put miscellaneous things here...
260 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._misc)
261
262 #endif