MPQC  2.3.1
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 
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)
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
sc::Ref< GaussianBasisSet >
MPQC::GaussianBasis_Molecular_impl
Symbol "MPQC.GaussianBasis_Molecular" (version 0.2)
Definition: MPQC_GaussianBasis_Molecular_Impl.hh:60
sc::GaussianBasisSet
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.
Definition: gaussbas.h:145

Generated at Sun Jan 26 2020 23:33:04 for MPQC 2.3.1 using the documentation package Doxygen 1.8.16.