MPQC_Chemistry_QC_Model_Impl.hh

00001 // 
00002 // File:          MPQC_Chemistry_QC_Model_Impl.hh
00003 // Symbol:        MPQC.Chemistry_QC_Model-v0.2
00004 // Symbol Type:   class
00005 // Babel Version: 0.10.2
00006 // Description:   Server-side implementation for MPQC.Chemistry_QC_Model
00007 // 
00008 // WARNING: Automatically generated; only changes within splicers preserved
00009 // 
00010 // babel-version = 0.10.2
00011 // 
00012 
00013 #ifndef included_MPQC_Chemistry_QC_Model_Impl_hh
00014 #define included_MPQC_Chemistry_QC_Model_Impl_hh
00015 
00016 #ifndef included_sidl_cxx_hh
00017 #include "sidl_cxx.hh"
00018 #endif
00019 #ifndef included_MPQC_Chemistry_QC_Model_IOR_h
00020 #include "MPQC_Chemistry_QC_Model_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_MPQC_Chemistry_QC_Model_hh
00029 #include "MPQC_Chemistry_QC_Model.hh"
00030 #endif
00031 #ifndef included_sidl_BaseException_hh
00032 #include "sidl_BaseException.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 
00041 
00042 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._includes)
00043 #include <chemistry/qc/wfn/wfn.h>
00044 #include "Chemistry_Chemistry_Molecule.hh"
00045 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._includes)
00046 
00047 namespace MPQC { 
00048 
00052   class Chemistry_QC_Model_impl
00053   // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._inherits)
00054 
00065   // Put additional inheritance here...
00066   // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._inherits)
00067   {
00068 
00069   private:
00070     // Pointer back to IOR.
00071     // Use this to dispatch back through IOR vtable.
00072     Chemistry_QC_Model self;
00073 
00074     // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._implementation)
00075     sc::Ref<sc::Wavefunction> wfn_;
00076     Chemistry::Chemistry_Molecule molecule_;
00077     // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._implementation)
00078 
00079   private:
00080     // private default constructor (required)
00081     Chemistry_QC_Model_impl() 
00082     {} 
00083 
00084   public:
00085     // sidl constructor (required)
00086     // Note: alternate Skel constructor doesn't call addref()
00087     // (fixes bug #275)
00088     Chemistry_QC_Model_impl( struct MPQC_Chemistry_QC_Model__object * s ) : 
00089       self(s,true) { _ctor(); }
00090 
00091     // user defined construction
00092     void _ctor();
00093 
00094     // virtual destructor (required)
00095     virtual ~Chemistry_QC_Model_impl() { _dtor(); }
00096 
00097     // user defined destruction
00098     void _dtor();
00099 
00100     // static class initializer
00101     static void _load();
00102 
00103   public:
00104 
00108     void
00109     initialize_parsedkeyval (
00110       /* in */ const ::std::string& keyword,
00111       /* in */ const ::std::string& input
00112     )
00113     throw () 
00114     ;
00115 
00119     void
00120     initialize_parsedkeyval_file (
00121       /* in */ const ::std::string& keyword,
00122       /* in */ const ::std::string& filename
00123     )
00124     throw () 
00125     ;
00126 
00130     void
00131     initialize_aggregatekeyval (
00132       /* in */ const ::std::string& keyword,
00133       /* in */ const ::std::string& input,
00134       /* in */ void* describedclass
00135     )
00136     throw () 
00137     ;
00138 
00142     void
00143     initialize_pointer (
00144       /* in */ void* ptr
00145     )
00146     throw () 
00147     ;
00148 
00149 
00153     void
00154     set_molecule (
00155       /* in */ ::Chemistry::Molecule molecule
00156     )
00157     throw () 
00158     ;
00159 
00160 
00164     ::Chemistry::Molecule
00165     get_molecule() throw () 
00166     ;
00170     double
00171     get_energy() throw ( 
00172       ::sidl::BaseException
00173     );
00174 
00179     void
00180     set_energy_accuracy (
00181       /* in */ double acc
00182     )
00183     throw () 
00184     ;
00185 
00186 
00192     double
00193     get_energy_accuracy() throw () 
00194     ;
00195 
00203     void
00204     set_do_energy (
00205       /* in */ bool doit
00206     )
00207     throw () 
00208     ;
00209 
00210 
00214     ::sidl::array<double>
00215     get_gradient() throw ( 
00216       ::sidl::BaseException
00217     );
00218 
00223     void
00224     set_gradient_accuracy (
00225       /* in */ double acc
00226     )
00227     throw () 
00228     ;
00229 
00230 
00236     double
00237     get_gradient_accuracy() throw () 
00238     ;
00239 
00243     ::sidl::array<double>
00244     get_hessian() throw ( 
00245       ::sidl::BaseException
00246     );
00247 
00252     void
00253     set_hessian_accuracy (
00254       /* in */ double acc
00255     )
00256     throw () 
00257     ;
00258 
00259 
00264     double
00265     get_hessian_accuracy() throw () 
00266     ;
00267 
00271     ::sidl::array<double>
00272     get_guess_hessian() throw ( 
00273       ::sidl::BaseException
00274     );
00275 
00280     void
00281     set_guess_hessian_accuracy (
00282       /* in */ double acc
00283     )
00284     throw () 
00285     ;
00286 
00287 
00293     double
00294     get_guess_hessian_accuracy() throw () 
00295     ;
00296 
00301     int32_t
00302     finalize() throw () 
00303     ;
00304   };  // end class Chemistry_QC_Model_impl
00305 
00306 } // end namespace MPQC
00307 
00308 // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._misc)
00309 // Put miscellaneous things here...
00310 // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._misc)
00311 
00312 #endif

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