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

Generated at Mon Dec 3 23:23:39 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.