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# MPQC_GaussianBasis_Molecular_Impl.hh

    00001 //
    00002 // File:          MPQC_GaussianBasis_Molecular_Impl.hh
    00003 // Symbol:        MPQC.GaussianBasis_Molecular-v0.2
    00004 // Symbol Type:   class
    00005 // Babel Version: 0.10.2
    00006 // Description:   Server-side implementation for MPQC.GaussianBasis_Molecular
    00007 //
    00008 // WARNING: Automatically generated; only changes within splicers preserved
    00009 //
    00010 // babel-version = 0.10.2
    00011 //
    00012
    00013 #ifndef included_MPQC_GaussianBasis_Molecular_Impl_hh
    00014 #define included_MPQC_GaussianBasis_Molecular_Impl_hh
    00015
    00016 #ifndef included_sidl_cxx_hh
    00017 #include "sidl_cxx.hh"
    00018 #endif
    00019 #ifndef included_MPQC_GaussianBasis_Molecular_IOR_h
    00020 #include "MPQC_GaussianBasis_Molecular_IOR.h"
    00021 #endif
    00022 //
    00023 // Includes for all method dependencies.
    00024 //
    00025 #ifndef included_Chemistry_Molecule_hh
    00026 #include "Chemistry_Molecule.hh"
    00027 #endif
    00028 #ifndef included_Chemistry_QC_GaussianBasis_AngularType_hh
    00029 #include "Chemistry_QC_GaussianBasis_AngularType.hh"
    00030 #endif
    00031 #ifndef included_Chemistry_QC_GaussianBasis_Atomic_hh
    00032 #include "Chemistry_QC_GaussianBasis_Atomic.hh"
    00033 #endif
    00034 #ifndef included_MPQC_GaussianBasis_Molecular_hh
    00035 #include "MPQC_GaussianBasis_Molecular.hh"
    00036 #endif
    00037 #ifndef included_sidl_BaseInterface_hh
    00038 #include "sidl_BaseInterface.hh"
    00039 #endif
    00040 #ifndef included_sidl_ClassInfo_hh
    00041 #include "sidl_ClassInfo.hh"
    00042 #endif
    00043
    00044
    00045 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._includes)
    00046 #include <chemistry/qc/basis/basis.h>
    00047 #include <Chemistry_Chemistry_Molecule.hh>
    00048 #include <MPQC_GaussianBasis_Atomic_Impl.hh>
    00049 using namespace std;
    00050 using namespace Chemistry::QC::GaussianBasis;
    00051 using namespace Chemistry;
    00052 using namespace sc;
    00053 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._includes)
    00054
    00055 namespace MPQC {
    00056
    00060   class GaussianBasis_Molecular_impl
    00061   // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._inherits)
    00062
    00073   // Put additional inheritance here...
    00074   // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._inherits)
    00075   {
    00076
    00077   private:
    00078     // Pointer back to IOR.
    00079     // Use this to dispatch back through IOR vtable.
    00080     GaussianBasis_Molecular self;
    00081
    00082     // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._implementation)
    00083     GaussianBasisSet *gbs_ptr_;
    00084     Ref<GaussianBasisSet> sc_gbs_;
    00085     string label_;
    00086     AngularType angular_type_;
    00087     Chemistry_Molecule molecule_;
    00088     MPQC::GaussianBasis_Atomic *atomic_array_;
    00089     int natom_;
    00090     // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._implementation)
    00091
    00092   private:
    00093     // private default constructor (required)
    00094     GaussianBasis_Molecular_impl()
    00095     {}
    00096
    00097   public:
    00098     // sidl constructor (required)
    00099     // Note: alternate Skel constructor doesn't call addref()
    00100     // (fixes bug #275)
    00101     GaussianBasis_Molecular_impl( struct MPQC_GaussianBasis_Molecular__object *
    00102       s ) : self(s,true) { _ctor(); }
    00103
    00104     // user defined construction
    00105     void _ctor();
    00106
    00107     // virtual destructor (required)
    00108     virtual ~GaussianBasis_Molecular_impl() { _dtor(); }
    00109
    00110     // user defined destruction
    00111     void _dtor();
    00112
    00113     // static class initializer
    00114     static void _load();
    00115
    00116   public:
    00117
    00121     void
    00122     initialize (
    00123       /* in */ void* scbasis,
    00124       /* in */ const ::std::string& label
    00125     )
    00126     throw ()
    00127     ;
    00128
    00132     void*
    00133     sc_gbs_pointer() throw ()
    00134     ;
    00135
    00140     ::std::string
    00141     get_label() throw ()
    00142     ;
    00143
    00148     int64_t
    00149     get_n_basis() throw ()
    00150     ;
    00151
    00156     int64_t
    00157     get_n_shell() throw ()
    00158     ;
    00159
    00164     int64_t
    00165     get_max_angular_momentum() throw ()
    00166     ;
    00167
    00172     ::Chemistry::QC::GaussianBasis::AngularType
    00173     get_angular_type() throw ()
    00174     ;
    00175
    00181     ::Chemistry::QC::GaussianBasis::Atomic
    00182     get_atomic (
    00183       /* in */ int64_t atomnum
    00184     )
    00185     throw ()
    00186     ;
    00187
    00188
    00193     ::Chemistry::Molecule
    00194     get_molecule() throw ()
    00195     ;
    00196
    00200     void
    00201     print_molecular() throw ()
    00202     ;
    00203   };  // end class GaussianBasis_Molecular_impl
    00204
    00205 } // end namespace MPQC
    00206
    00207 // DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._misc)
    00208 // Put miscellaneous things here...
    00209 // DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._misc)
    00210
    00211 #endif