MPQC_Chemistry_QC_Model_Impl.hh

// 
// File:          MPQC_Chemistry_QC_Model_Impl.hh
// Symbol:        MPQC.Chemistry_QC_Model-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.Chemistry_QC_Model
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
 
#ifndef included_MPQC_Chemistry_QC_Model_Impl_hh
#define included_MPQC_Chemistry_QC_Model_Impl_hh
 
#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_Chemistry_QC_Model_IOR_h
#include "MPQC_Chemistry_QC_Model_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_Chemistry_Molecule_hh
#include "Chemistry_Molecule.hh"
#endif
#ifndef included_MPQC_Chemistry_QC_Model_hh
#include "MPQC_Chemistry_QC_Model.hh"
#endif
#ifndef included_sidl_BaseException_hh
#include "sidl_BaseException.hh"
#endif
#ifndef included_sidl_BaseInterface_hh
#include "sidl_BaseInterface.hh"
#endif
#ifndef included_sidl_ClassInfo_hh
#include "sidl_ClassInfo.hh"
#endif
 
 
// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._includes)
#include <chemistry/qc/wfn/wfn.h>
#include "Chemistry_Chemistry_Molecule.hh"
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._includes)
 
namespace MPQC { 
 
  class Chemistry_QC_Model_impl
  // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._inherits)
 
  // Put additional inheritance here...
  // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._inherits)
  {
 
  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    Chemistry_QC_Model self;
 
    // DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._implementation)
    sc::Ref<sc::Wavefunction> wfn_;
    Chemistry::Chemistry_Molecule molecule_;
    // DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._implementation)
 
  private:
    // private default constructor (required)
    Chemistry_QC_Model_impl() 
    {} 
 
  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    Chemistry_QC_Model_impl( struct MPQC_Chemistry_QC_Model__object * s ) : 
      self(s,true) { _ctor(); }
 
    // user defined construction
    void _ctor();
 
    // virtual destructor (required)
    virtual ~Chemistry_QC_Model_impl() { _dtor(); }
 
    // user defined destruction
    void _dtor();
 
    // static class initializer
    static void _load();
 
  public:
 
    void
    initialize_parsedkeyval (
      /* in */ const ::std::string& keyword,
      /* in */ const ::std::string& input
    )
    throw () 
    ;
 
    void
    initialize_parsedkeyval_file (
      /* in */ const ::std::string& keyword,
      /* in */ const ::std::string& filename
    )
    throw () 
    ;
 
    void
    initialize_aggregatekeyval (
      /* in */ const ::std::string& keyword,
      /* in */ const ::std::string& input,
      /* in */ void* describedclass
    )
    throw () 
    ;
 
    void
    initialize_pointer (
      /* in */ void* ptr
    )
    throw () 
    ;
 
 
    void
    set_molecule (
      /* in */ ::Chemistry::Molecule molecule
    )
    throw () 
    ;
 
 
    ::Chemistry::Molecule
    get_molecule() throw () 
    ;
    double
    get_energy() throw ( 
      ::sidl::BaseException
    );
 
    void
    set_energy_accuracy (
      /* in */ double acc
    )
    throw () 
    ;
 
 
    double
    get_energy_accuracy() throw () 
    ;
 
    void
    set_do_energy (
      /* in */ bool doit
    )
    throw () 
    ;
 
 
    ::sidl::array<double>
    get_gradient() throw ( 
      ::sidl::BaseException
    );
 
    void
    set_gradient_accuracy (
      /* in */ double acc
    )
    throw () 
    ;
 
 
    double
    get_gradient_accuracy() throw () 
    ;
 
    ::sidl::array<double>
    get_hessian() throw ( 
      ::sidl::BaseException
    );
 
    void
    set_hessian_accuracy (
      /* in */ double acc
    )
    throw () 
    ;
 
 
    double
    get_hessian_accuracy() throw () 
    ;
 
    ::sidl::array<double>
    get_guess_hessian() throw ( 
      ::sidl::BaseException
    );
 
    void
    set_guess_hessian_accuracy (
      /* in */ double acc
    )
    throw () 
    ;
 
 
    double
    get_guess_hessian_accuracy() throw () 
    ;
 
    int32_t
    finalize() throw () 
    ;
  };  // end class Chemistry_QC_Model_impl
 
} // end namespace MPQC
 
// DO-NOT-DELETE splicer.begin(MPQC.Chemistry_QC_Model._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.Chemistry_QC_Model._misc)
 
#endif