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

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