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# 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