13 #ifndef included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh
14 #define included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh
16 #ifndef included_sidl_cxx_hh
17 #include "sidl_cxx.hh"
19 #ifndef included_MPQC_ChemistryOpt_CoordinateModel_IOR_h
20 #include "MPQC_ChemistryOpt_CoordinateModel_IOR.h"
25 #ifndef included_Chemistry_QC_Model_hh
26 #include "Chemistry_QC_Model.hh"
28 #ifndef included_MPQC_ChemistryOpt_CoordinateModel_hh
29 #include "MPQC_ChemistryOpt_CoordinateModel.hh"
31 #ifndef included_gov_cca_CCAException_hh
32 #include "gov_cca_CCAException.hh"
34 #ifndef included_gov_cca_Services_hh
35 #include "gov_cca_Services.hh"
37 #ifndef included_sidl_BaseInterface_hh
38 #include "sidl_BaseInterface.hh"
40 #ifndef included_sidl_ClassInfo_hh
41 #include "sidl_ClassInfo.hh"
46 #include <Chemistry_MoleculeViewer.hh>
47 #include <Chemistry_QC_ModelFactory.hh>
48 #include <chemistry/molecule/coor.h>
49 #include "CoordinateModel.h"
50 #include "Chemistry_Chemistry_Molecule.hh"
52 #include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"
53 #include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"
55 #include "jc++/jc++.h"
56 #include "jc++/util/jc++util.h"
57 #include "parameters/parametersStar.h"
58 #include "port/portInterfaces.h"
59 #include "port/supportInterfaces.h"
69 :
public CcaChemGeneric::CoordinateModel
124 ChemistryOpt_CoordinateModel
self;
127 gov::cca::Services services_;
128 CcaChemGeneric::CoordinateModel genericModel_;
129 Chemistry::QC::Model model_;
130 Chemistry::Chemistry_Molecule molecule_;
136 DoubleParameter *grad_rms_, *grad_max_, *disp_rms_, *disp_max_;
137 BoolParameter *multiple_guess_h_, *use_current_geom_;
138 StringParameter *coordinates_;
139 StringParameter *extra_bonds_;
142 enum {cart,symm,redund};
147 ConfigurableParameterPort*
148 setup_parameters(ConfigurableParameterFactory *);
163 MPQC_ChemistryOpt_CoordinateModel__object * s ) :
self(s,
206 ::Chemistry::QC::Model model
216 ::Chemistry::QC::Model
233 ::sidl::array<double>
249 ::sidl::array<double> x
266 ::sidl::array<double>
268 ::sidl::array<double> x
285 ::sidl::array<double>
287 ::sidl::array<double> x
308 ::sidl::array<double> x,
310 ::sidl::array<double> g
329 ::sidl::array<double> effective_grad,
330 ::sidl::array<double> effective_step,
379 ::gov::cca::Services services
382 ::gov::cca::CCAException