MPQC 2.3.1

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MPQC_GaussianBasis_Molecular_Impl.hh
1 //
2 // File: MPQC_GaussianBasis_Molecular_Impl.hh
3 // Symbol: MPQC.GaussianBasis_Molecular-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.10.2
6 // Description: Server-side implementation for MPQC.GaussianBasis_Molecular
7 //
8 // WARNING: Automatically generated; only changes within splicers preserved
9 //
10 // babel-version = 0.10.2
11 //
12
13 #ifndef included_MPQC_GaussianBasis_Molecular_Impl_hh
14 #define included_MPQC_GaussianBasis_Molecular_Impl_hh
15
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
18 #endif
19 #ifndef included_MPQC_GaussianBasis_Molecular_IOR_h
20 #include "MPQC_GaussianBasis_Molecular_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_AngularType_hh
29 #include "Chemistry_QC_GaussianBasis_AngularType.hh"
30 #endif
31 #ifndef included_Chemistry_QC_GaussianBasis_Atomic_hh
32 #include "Chemistry_QC_GaussianBasis_Atomic.hh"
33 #endif
34 #ifndef included_MPQC_GaussianBasis_Molecular_hh
35 #include "MPQC_GaussianBasis_Molecular.hh"
36 #endif
37 #ifndef included_sidl_BaseInterface_hh
38 #include "sidl_BaseInterface.hh"
39 #endif
40 #ifndef included_sidl_ClassInfo_hh
41 #include "sidl_ClassInfo.hh"
42 #endif
43
44
45 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._includes)
46 #include <chemistry/qc/basis/basis.h>
47 #include <Chemistry_Chemistry_Molecule.hh>
48 #include <MPQC_GaussianBasis_Atomic_Impl.hh>
49 using namespace std;
50 using namespace Chemistry::QC::GaussianBasis;
51 using namespace Chemistry;
52 using namespace sc;
53 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._includes)
54
55 namespace MPQC {
56
60 class GaussianBasis_Molecular_impl
61 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._inherits)
62
73 // Put additional inheritance here...
74 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._inherits)
75 {
76
77 private:
78 // Pointer back to IOR.
79 // Use this to dispatch back through IOR vtable.
80 GaussianBasis_Molecular self;
81
82 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._implementation)
83 GaussianBasisSet *gbs_ptr_;
84 Ref<GaussianBasisSet> sc_gbs_;
85 string label_;
86 AngularType angular_type_;
87 Chemistry_Molecule molecule_;
88 MPQC::GaussianBasis_Atomic *atomic_array_;
89 int natom_;
90 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._implementation)
91
92 private:
93 // private default constructor (required)
94 GaussianBasis_Molecular_impl()
95 {}
96
97 public:
98 // sidl constructor (required)
99 // Note: alternate Skel constructor doesn't call addref()
100 // (fixes bug #275)
101 GaussianBasis_Molecular_impl( struct MPQC_GaussianBasis_Molecular__object *
102 s ) : self(s,true) { _ctor(); }
103
104 // user defined construction
105 void _ctor();
106
107 // virtual destructor (required)
108 virtual ~GaussianBasis_Molecular_impl() { _dtor(); }
109
110 // user defined destruction
111 void _dtor();
112
113 // static class initializer
114 static void _load();
115
116 public:
117
121 void
122 initialize (
123 /* in */ void* scbasis,
124 /* in */ const ::std::string& label
125 )
126 throw ()
127 ;
128
132 void*
133 sc_gbs_pointer() throw ()
134 ;
135
140 ::std::string
141 get_label() throw ()
142 ;
143
148 int64_t
149 get_n_basis() throw ()
150 ;
151
156 int64_t
157 get_n_shell() throw ()
158 ;
159
164 int64_t
165 get_max_angular_momentum() throw ()
166 ;
167
172 ::Chemistry::QC::GaussianBasis::AngularType
173 get_angular_type() throw ()
174 ;
175
181 ::Chemistry::QC::GaussianBasis::Atomic
182 get_atomic (
183 /* in */ int64_t atomnum
184 )
185 throw ()
186 ;
187
188
193 ::Chemistry::Molecule
194 get_molecule() throw ()
195 ;
196
200 void
201 print_molecular() throw ()
202 ;
203 }; // end class GaussianBasis_Molecular_impl
204
205 } // end namespace MPQC
206
207 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._misc)
208 // Put miscellaneous things here...
209 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._misc)
210
211 #endif