MPQC
2.3.1
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00001 // 00002 // File: MPQC_IntegralEvaluatorFactory_Impl.hh 00003 // Symbol: MPQC.IntegralEvaluatorFactory-v0.2 00004 // Symbol Type: class 00005 // Babel Version: 0.10.2 00006 // Description: Server-side implementation for MPQC.IntegralEvaluatorFactory 00007 // 00008 // WARNING: Automatically generated; only changes within splicers preserved 00009 // 00010 // babel-version = 0.10.2 00011 // 00012 00013 #ifndef included_MPQC_IntegralEvaluatorFactory_Impl_hh 00014 #define included_MPQC_IntegralEvaluatorFactory_Impl_hh 00015 00016 #ifndef included_sidl_cxx_hh 00017 #include "sidl_cxx.hh" 00018 #endif 00019 #ifndef included_MPQC_IntegralEvaluatorFactory_IOR_h 00020 #include "MPQC_IntegralEvaluatorFactory_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_Chemistry_QC_GaussianBasis_ContractionTransform_hh 00029 #include "Chemistry_QC_GaussianBasis_ContractionTransform.hh" 00030 #endif 00031 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh 00032 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh" 00033 #endif 00034 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator2_hh 00035 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh" 00036 #endif 00037 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator3_hh 00038 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator3.hh" 00039 #endif 00040 #ifndef included_Chemistry_QC_GaussianBasis_IntegralEvaluator4_hh 00041 #include "Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh" 00042 #endif 00043 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh 00044 #include "Chemistry_QC_GaussianBasis_Molecular.hh" 00045 #endif 00046 #ifndef included_MPQC_IntegralEvaluatorFactory_hh 00047 #include "MPQC_IntegralEvaluatorFactory.hh" 00048 #endif 00049 #ifndef included_gov_cca_CCAException_hh 00050 #include "gov_cca_CCAException.hh" 00051 #endif 00052 #ifndef included_gov_cca_Services_hh 00053 #include "gov_cca_Services.hh" 00054 #endif 00055 #ifndef included_sidl_BaseInterface_hh 00056 #include "sidl_BaseInterface.hh" 00057 #endif 00058 #ifndef included_sidl_ClassInfo_hh 00059 #include "sidl_ClassInfo.hh" 00060 #endif 00061 00062 00063 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._includes) 00064 #include <chemistry/qc/basis/gaussbas.h> 00065 #include "cca.h" 00066 #include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh" 00067 #include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh" 00068 #include "util/IO.h" 00069 #include "jc++/jc++.h" 00070 #include "jc++/util/jc++util.h" 00071 #include "parameters/parametersStar.h" 00072 #include "port/portInterfaces.h" 00073 #include "port/supportInterfaces.h" 00074 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._includes) 00075 00076 namespace MPQC { 00077 00081 class IntegralEvaluatorFactory_impl 00082 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._inherits) 00083 00107 // Put additional inheritance here... 00108 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._inherits) 00109 { 00110 00111 private: 00112 // Pointer back to IOR. 00113 // Use this to dispatch back through IOR vtable. 00114 IntegralEvaluatorFactory self; 00115 00116 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._implementation) 00117 gov::cca::Services services_; 00118 Chemistry::Molecule molecule_; 00119 StringParameter *package_param_; 00120 ConfigurableParameterPort* setup_parameters( 00121 ConfigurableParameterFactory *cpf); 00122 std::string package_; 00123 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._implementation) 00124 00125 private: 00126 // private default constructor (required) 00127 IntegralEvaluatorFactory_impl() 00128 {} 00129 00130 public: 00131 // sidl constructor (required) 00132 // Note: alternate Skel constructor doesn't call addref() 00133 // (fixes bug #275) 00134 IntegralEvaluatorFactory_impl( struct MPQC_IntegralEvaluatorFactory__object 00135 * s ) : self(s,true) { _ctor(); } 00136 00137 // user defined construction 00138 void _ctor(); 00139 00140 // virtual destructor (required) 00141 virtual ~IntegralEvaluatorFactory_impl() { _dtor(); } 00142 00143 // user defined destruction 00144 void _dtor(); 00145 00146 // static class initializer 00147 static void _load(); 00148 00149 public: 00150 00151 00169 void 00170 setServices ( 00171 /* in */ ::gov::cca::Services services 00172 ) 00173 throw ( 00174 ::gov::cca::CCAException 00175 ); 00176 00177 00182 void 00183 set_molecular ( 00184 /* in */ ::Chemistry::QC::GaussianBasis::Molecular molbasis 00185 ) 00186 throw () 00187 ; 00188 00189 00194 ::Chemistry::QC::GaussianBasis::Molecular 00195 get_molecular() throw () 00196 ; 00197 00202 void 00203 set_molecule ( 00204 /* in */ ::Chemistry::Molecule mol 00205 ) 00206 throw () 00207 ; 00208 00209 00214 ::Chemistry::Molecule 00215 get_molecule() throw () 00216 ; 00217 00222 void 00223 set_integral_package ( 00224 /* in */ const ::std::string& label 00225 ) 00226 throw () 00227 ; 00228 00229 00238 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2 00239 get_integral_evaluator2 ( 00240 /* in */ const ::std::string& label, 00241 /* in */ int64_t max_deriv, 00242 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1, 00243 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2 00244 ) 00245 throw () 00246 ; 00247 00248 00258 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2 00259 get_nuclear_evaluator ( 00260 /* in */ int64_t max_deriv, 00261 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1, 00262 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2, 00263 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc 00264 ) 00265 throw () 00266 ; 00267 00268 00278 ::Chemistry::QC::GaussianBasis::IntegralEvaluator2 00279 get_hcore_evaluator ( 00280 /* in */ int64_t max_deriv, 00281 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1, 00282 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2, 00283 /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc 00284 ) 00285 throw () 00286 ; 00287 00288 00298 ::Chemistry::QC::GaussianBasis::IntegralEvaluator3 00299 get_integral_evaluator3 ( 00300 /* in */ const ::std::string& label, 00301 /* in */ int64_t max_deriv, 00302 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1, 00303 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2, 00304 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3 00305 ) 00306 throw () 00307 ; 00308 00309 00320 ::Chemistry::QC::GaussianBasis::IntegralEvaluator4 00321 get_integral_evaluator4 ( 00322 /* in */ const ::std::string& label, 00323 /* in */ int64_t max_deriv, 00324 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1, 00325 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2, 00326 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs3, 00327 /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs4 00328 ) 00329 throw () 00330 ; 00331 00332 00337 ::Chemistry::QC::GaussianBasis::ContractionTransform 00338 get_contraction_transform() throw () 00339 ; 00340 }; // end class IntegralEvaluatorFactory_impl 00341 00342 } // end namespace MPQC 00343 00344 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluatorFactory._misc) 00345 // Put miscellaneous things here... 00346 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluatorFactory._misc) 00347 00348 #endif