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