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# MPQC_Chemistry_Molecule_Impl.hh

    00001 //
    00002 // File:          MPQC_Chemistry_Molecule_Impl.hh
    00003 // Symbol:        MPQC.Chemistry_Molecule-v0.2
    00004 // Symbol Type:   class
    00005 // Babel Version: 0.8.6
    00006 // Description:   Server-side implementation for MPQC.Chemistry_Molecule
    00007 //
    00008 // WARNING: Automatically generated; only changes within splicers preserved
    00009 //
    00010 // babel-version = 0.8.6
    00011 //
    00012
    00013 #ifndef included_MPQC_Chemistry_Molecule_Impl_hh
    00014 #define included_MPQC_Chemistry_Molecule_Impl_hh
    00015
    00016 #ifndef included_sidl_cxx_hh
    00017 #include "sidl_cxx.hh"
    00018 #endif
    00019 #ifndef included_MPQC_Chemistry_Molecule_IOR_h
    00020 #include "MPQC_Chemistry_Molecule_IOR.h"
    00021 #endif
    00022 //
    00023 // Includes for all method dependencies.
    00024 //
    00025 #ifndef included_MPQC_Chemistry_Molecule_hh
    00026 #include "MPQC_Chemistry_Molecule.hh"
    00027 #endif
    00028 #ifndef included_Physics_PointGroup_hh
    00029 #include "Physics_PointGroup.hh"
    00030 #endif
    00031 #ifndef included_Physics_Units_hh
    00032 #include "Physics_Units.hh"
    00033 #endif
    00034 #ifndef included_sidl_BaseInterface_hh
    00035 #include "sidl_BaseInterface.hh"
    00036 #endif
    00037 #ifndef included_sidl_ClassInfo_hh
    00038 #include "sidl_ClassInfo.hh"
    00039 #endif
    00040 #ifndef included_gov_cca_Services_hh
    00041 #include "gov_cca_Services.hh"
    00042 #endif
    00043
    00044
    00045 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._includes)
    00046 #include <chemistry/molecule/molecule.h>
    00047 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._includes)
    00048
    00049 namespace MPQC {
    00050
    00054   class Chemistry_Molecule_impl
    00055   // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._inherits)
    00056
    00067   // Put additional inheritance here...
    00068   // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._inherits)
    00069   {
    00070
    00071   private:
    00072     // Pointer back to IOR.
    00073     // Use this to dispatch back through IOR vtable.
    00074     Chemistry_Molecule self;
    00075
    00076     // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._implementation)
    00077       double net_charge;
    00078       sc::Ref< sc::Molecule> mol;
    00079     // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._implementation)
    00080
    00081   private:
    00082     // private default constructor (required)
    00083     Chemistry_Molecule_impl() {}
    00084
    00085   public:
    00086     // sidl constructor (required)
    00087     // Note: alternate Skel constructor doesn't call addref()
    00088     // (fixes bug #275)
    00089     Chemistry_Molecule_impl( struct MPQC_Chemistry_Molecule__object * s ) :
    00090       self(s,true) { _ctor(); }
    00091
    00092     // user defined construction
    00093     void _ctor();
    00094
    00095     // virtual destructor (required)
    00096     virtual ~Chemistry_Molecule_impl() { _dtor(); }
    00097
    00098     // user defined destruction
    00099     void _dtor();
    00100
    00101   public:
    00102
    00106     void
    00107     initialize_pointer (
    00108       /*in*/ void* ptr
    00109     )
    00110     throw ()
    00111     ;
    00112
    00113
    00122     void
    00123     setServices (
    00124       /*in*/ ::gov::cca::Services services
    00125     )
    00126     throw ()
    00127     ;
    00128
    00132     void
    00133     initialize (
    00134       /*in*/ int32_t natom
    00135     )
    00136     throw ()
    00137     ;
    00138
    00142     ::Physics::Units
    00143     get_units() throw ()
    00144     ;
    00148     int64_t
    00149     get_n_atom() throw ()
    00150     ;
    00154     int64_t
    00155     get_atomic_number (
    00156       /*in*/ int64_t atomnum
    00157     )
    00158     throw ()
    00159     ;
    00160
    00164     void
    00165     set_atomic_number (
    00166       /*in*/ int64_t atomnum,
    00167       /*in*/ int64_t atomic_number
    00168     )
    00169     throw ()
    00170     ;
    00171
    00175     double
    00176     get_net_charge() throw ()
    00177     ;
    00181     void
    00182     set_net_charge (
    00183       /*in*/ double charge
    00184     )
    00185     throw ()
    00186     ;
    00187
    00191     double
    00192     get_cart_coor (
    00193       /*in*/ int64_t atomnum,
    00194       /*in*/ int32_t xyz
    00195     )
    00196     throw ()
    00197     ;
    00198
    00202     void
    00203     set_cart_coor (
    00204       /*in*/ int64_t atomnum,
    00205       /*in*/ int32_t xyz,
    00206       /*in*/ double val
    00207     )
    00208     throw ()
    00209     ;
    00210
    00214     ::std::string
    00215     get_atomic_label (
    00216       /*in*/ int64_t atomnum
    00217     )
    00218     throw ()
    00219     ;
    00220
    00224     void
    00225     set_atomic_label (
    00226       /*in*/ int64_t atomnum,
    00227       /*in*/ const ::std::string& label
    00228     )
    00229     throw ()
    00230     ;
    00231
    00235     ::Physics::PointGroup
    00236     get_symmetry() throw ()
    00237     ;
    00241     ::sidl::array<double>
    00242     get_coor() throw ()
    00243     ;
    00247     void
    00248     set_coor (
    00249       /*in*/ ::sidl::array<double> x
    00250     )
    00251     throw ()
    00252     ;
    00253
    00254   };  // end class Chemistry_Molecule_impl
    00255
    00256 } // end namespace MPQC
    00257
    00258 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_Molecule._misc)
    00259 // Put miscellaneous things here...
    00260 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_Molecule._misc)
    00261
    00262 #endif