MPQC_ChemistryOpt_CoordinateModel_Impl.hh

// 
// File:          MPQC_ChemistryOpt_CoordinateModel_Impl.hh
// Symbol:        MPQC.ChemistryOpt_CoordinateModel-v0.2
// Symbol Type:   class
// Babel Version: 0.10.2
// Description:   Server-side implementation for MPQC.ChemistryOpt_CoordinateModel
// 
// WARNING: Automatically generated; only changes within splicers preserved
// 
// babel-version = 0.10.2
// 
 
#ifndef included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh
#define included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh
 
#ifndef included_sidl_cxx_hh
#include "sidl_cxx.hh"
#endif
#ifndef included_MPQC_ChemistryOpt_CoordinateModel_IOR_h
#include "MPQC_ChemistryOpt_CoordinateModel_IOR.h"
#endif
// 
// Includes for all method dependencies.
// 
#ifndef included_Chemistry_QC_Model_hh
#include "Chemistry_QC_Model.hh"
#endif
#ifndef included_MPQC_ChemistryOpt_CoordinateModel_hh
#include "MPQC_ChemistryOpt_CoordinateModel.hh"
#endif
#ifndef included_gov_cca_CCAException_hh
#include "gov_cca_CCAException.hh"
#endif
#ifndef included_gov_cca_Services_hh
#include "gov_cca_Services.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.ChemistryOpt_CoordinateModel._includes)
#include <Chemistry_MoleculeViewer.hh>
#include <Chemistry_QC_ModelFactory.hh>
#include <chemistry/molecule/coor.h>
#include "CoordinateModel.h"
#include "Chemistry_Chemistry_Molecule.hh"
#include "cca.h"
#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
#include "util/IO.h"
#include "jc++/jc++.h"
#include "jc++/util/jc++util.h"
#include "parameters/parametersStar.h"
#include "port/portInterfaces.h"
#include "port/supportInterfaces.h"
// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._includes)
 
namespace MPQC { 
 
  class ChemistryOpt_CoordinateModel_impl
  // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._inherits)
  : public CcaChemGeneric::CoordinateModel
 
  // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._inherits)
  {
 
  private:
    // Pointer back to IOR.
    // Use this to dispatch back through IOR vtable.
    ChemistryOpt_CoordinateModel self;
 
    // DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._implementation)
    gov::cca::Services services_;
    CcaChemGeneric::CoordinateModel genericModel_;
    Chemistry::QC::Model model_;
    Chemistry::Chemistry_Molecule molecule_;
    sc::Ref<sc::MolecularCoor> scCoor_;
    sc::Ref<sc::Molecule> scMol_;
    sc::Ref<sc::SCMatrixKit> kit_;
    sc::Ref<sc::SCMatrixKit> rkit_;
    sc::RefSymmSCMatrix ihess_;
    DoubleParameter *grad_rms_, *grad_max_, *disp_rms_, *disp_max_;
    BoolParameter *multiple_guess_h_, *use_current_geom_;
    StringParameter *coordinates_;
    StringParameter *extra_bonds_;
    double convFrom_;
    bool have_guess_h_;
    enum {cart,symm,redund};
    int coorType_;
    int numCoor_;
    int natom3_;
 
    ConfigurableParameterPort* 
    setup_parameters(ConfigurableParameterFactory *);
    
    void draw();
    // DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._implementation)
 
  private:
    // private default constructor (required)
    ChemistryOpt_CoordinateModel_impl() 
    {} 
 
  public:
    // sidl constructor (required)
    // Note: alternate Skel constructor doesn't call addref()
    // (fixes bug #275)
    ChemistryOpt_CoordinateModel_impl( struct 
      MPQC_ChemistryOpt_CoordinateModel__object * s ) : self(s,
      true) { _ctor(); }
 
    // user defined construction
    void _ctor();
 
    // virtual destructor (required)
    virtual ~ChemistryOpt_CoordinateModel_impl() { _dtor(); }
 
    // user defined destruction
    void _dtor();
 
    // static class initializer
    static void _load();
 
  public:
 
 
    int32_t
    initialize() throw () 
    ;
 
    int32_t
    finalize() throw () 
    ;
 
    void
    set_model (
      /* in */ ::Chemistry::QC::Model model
    )
    throw () 
    ;
 
 
    ::Chemistry::QC::Model
    get_model() throw () 
    ;
 
    int32_t
    get_n_coor() throw () 
    ;
 
    ::sidl::array<double>
    get_coor() throw () 
    ;
 
    double
    get_energy (
      /* in */ ::sidl::array<double> x
    )
    throw () 
    ;
 
 
    ::sidl::array<double>
    get_gradient (
      /* in */ ::sidl::array<double> x
    )
    throw () 
    ;
 
 
    ::sidl::array<double>
    get_hessian (
      /* in */ ::sidl::array<double> x
    )
    throw () 
    ;
 
 
    void
    get_energy_and_gradient (
      /* in */ ::sidl::array<double> x,
      /* out */ double& f,
      /* in */ ::sidl::array<double> g
    )
    throw () 
    ;
 
 
    void
    guess_hessian_solve (
      /* in */ ::sidl::array<double> effective_grad,
      /* in */ ::sidl::array<double> effective_step,
      /* in */ void* first_geom
    )
    throw () 
    ;
 
 
    void
    checkConvergence (
      /* inout */ int32_t& flag
    )
    throw () 
    ;
 
 
    void
    monitor() throw () 
    ;
 
    void
    setServices (
      /* in */ ::gov::cca::Services services
    )
    throw ( 
      ::gov::cca::CCAException
    );
 
  };  // end class ChemistryOpt_CoordinateModel_impl
 
} // end namespace MPQC
 
// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._misc)
// Put miscellaneous things here...
// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._misc)
 
#endif