Changeset ee50c1 for src/Parser/MpqcParser_Parameters.cpp

Timestamp:

Oct 17, 2011, 4:56:36 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

1bef07

Parents:

89a67f

git-author:

Frederik Heber <heber@…> (09/30/11 16:20:34)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:36)

Message:

Complete rewrite of MpqcParser_Parameters to incorporate new Parameter(Storage) structure.

• FormatParser_Parameters now contains a ParameterStorage instance which contains all parameters and is easy to clone.
• MpqcParser_Parameters is basically just an Init() function that fills this storage for the specific case of the FormatParser<mpqc>.
• additionally, there are some convenience functions, enums and maps which contains strings and make setting and getting parameters more easy.
• adapted MpqcParser.
• adapted Unit test for MpqcParser accordingly:
  • no more tests on type
• TESTFIX: regression test Parser/Mpqc/post/empty.in was CLHF instead of default MBPT2. As the cloning is now working flawlessly, this has been fixed.

File:

• src/Parser/MpqcParser_Parameters.cpp (modified) (6 diffs)

src/Parser/MpqcParser_Parameters.cpp

@@ -21 +21 @@
 #include <boost/tokenizer.hpp>
 #include <string>
-#include <typeinfo>
 
 #include "CodePatterns/MemDebug.hpp"
@@ -31 +30 @@
 #include "MpqcParser_Parameters.hpp"
 
-
-using boost::any_cast;
+#include "Parser/Parameters/ContinuousParameter.hpp"
+#include "Parser/Parameters/DiscreteParameter.hpp"
+#include "Parser/Parameters/StringParameter.hpp"
+
+template <>
+const std::string ContinuousValue<bool>::get() const
+{
+  ASSERT(ValueSet,
+      "ContinuousValue<bool>::get() - requesting unset value.");
+  if (value)
+    return std::string("yes");
+  else
+    return std::string("no");
+}
+
+template <>
+void ContinuousValue<bool>::set(const std::string _value)
+{
+  if (_value == std::string("yes")) {
+    setValue(true);
+  } else if (_value == std::string("no")) {
+    setValue(false);
+  } else {
+    ASSERT(0,
+        "void ContinuousValue<bool>::set() - value "+_value+" is neither yes or no.");
+  }
+}
+
 
 MpqcParser_Parameters::MpqcParser_Parameters()
 {
   Init();
-}
-
-/** Inverter for the (key, value) pairs in a map.
- *
- * Basically, we just clear \a invertmap and fill with (value, key).
- * \note critial error is thrown when values are not unique in \a realmap.
- *
- * \param realmap the map to invert
- * \param invertmap the map that is cleared and filled with (value, key)
- */
-template <typename MapType, typename InvertMapType>
-void InvertMap(const MapType &realmap, InvertMapType &invertmap)
-{
-  invertmap.clear();
-  // TODO: throw exception instead of eLog()
-  std::pair<typename InvertMapType::iterator, bool> inserter;
-  for (typename MapType::const_iterator iter = realmap.begin();
-      iter != realmap.end();
-      ++iter) {
-    // check uniqueness
-    const std::pair<typename InvertMapType::iterator, bool> inserter =
-        invertmap.insert( std::make_pair(iter->second, iter->first) );
-    if (!inserter.second)
-      ELOG(0, "InvertMap<"
-//+std::typeid(realmap).name()+", "+std::typeid(invertmap).name()
-          << ">() - cannot invert (" << iter->first
-          << "," << iter->second << "). Key is already present as (" << inserter.first->first
-          << "," << inserter.first->second << ") in InvertMap.");
-  }
 }
 
@@ -73 +69 @@
   initBasis();
 
-  // add all theory names
-  TheoryNames[CLHF]="CLHF";
-  TheoryNames[CLKS]="CLKS";
-  TheoryNames[MBPT2]="MBPT2";
-  TheoryNames[MBPT2_R12]="MBPT2_R12";
-  InvertMap<TheoryNamesType,TheoryLookupType>(TheoryNames,TheoryLookup);
-
-  // add all integration names
-  IntegrationNames[IntegralCints] = "IntegralCints";
-  InvertMap<IntegrationNamesType,IntegrationLookupType>(IntegrationNames, IntegrationLookup);
-
-  // have names for all parmaters
-  ParamNames[hessianParam] = "Hessian";
-  ParamNames[savestateParam] = "savestate";
-  ParamNames[do_gradientParam] = "do_gradient";
-  ParamNames[maxiterParam] = "maxiter";
-  ParamNames[memoryParam] = "memory";
-  ParamNames[stdapproxParam] = "stdapprox";
-  ParamNames[nfzcParam] = "nfzc";
-  ParamNames[basisParam] = "basis";
-  ParamNames[aux_basisParam] = "aux_basis";
-  ParamNames[integrationParam] = "integration";
-  ParamNames[theoryParam] = "theory";
-  InvertMap<ParamNamesType,ParamLookupType>(ParamNames, ParamLookup);
-
-  initParameters();
-}
-
-MpqcParser_Parameters::MpqcParser_Parameters(const MpqcParser_Parameters & state)
-{
-  // init
-  Init();
-
-  // copy values
-  copyParameters(state);
-}
-
-void MpqcParser_Parameters::copyParameters(const MpqcParser_Parameters & state)
-{
-  appendParameter(hessianParam, state.getBool(hessianParam));
-  appendParameter(savestateParam, state.getBool(savestateParam));
-  appendParameter(do_gradientParam, state.getBool(do_gradientParam));
-  appendParameter(maxiterParam, state.getInt(maxiterParam));
-  appendParameter(memoryParam, state.getInt(memoryParam));
-  appendParameter(stdapproxParam, state.getString(stdapproxParam));
-  appendParameter(nfzcParam, state.getInt(nfzcParam));
-  appendParameter(basisParam, state.getString(basisParam));
-  appendParameter(aux_basisParam, state.getString(aux_basisParam));
-  appendParameter(integrationParam, state.getIntegration());
-  appendParameter(theoryParam, state.getTheory());
-}
-
-FormatParser_Parameters* MpqcParser_Parameters::clone() const
-{
-  //LOG(3, "Cloning parameters.");
-  MpqcParser_Parameters *instance = new MpqcParser_Parameters(*this);
-  return instance;
-}
-
-void MpqcParser_Parameters::makeClone(const FormatParser_Parameters & _state)
-{
-  //LOG(3, "Cloning parameters from other instance.");
-  copyParameters(static_cast<const MpqcParser_Parameters &>(_state));
-}
-
-void MpqcParser_Parameters::initParameters()
-{
-        appendParameter(hessianParam, bool(false));
-        appendParameter(savestateParam, bool(false));
-        appendParameter(do_gradientParam, bool(true));
-        appendParameter(maxiterParam, int(1000));
-        appendParameter(memoryParam, int(16000000));
-        appendParameter(stdapproxParam, std::string("A'"));
-        appendParameter(nfzcParam, int(1));
-        appendParameter(basisParam, std::string("3-21G"));
-        appendParameter(aux_basisParam, std::string("aug-cc-pVDZ"));
-        appendParameter(integrationParam, IntegralCints);
-        appendParameter(theoryParam, MBPT2);
+  // add all parameter names
+  {
+    ParamNames.clear();
+    ParamNames.resize(unknownParam);
+    ParamNames[hessianParam] = "Hessian";
+    ParamNames[savestateParam] = "savestate";
+    ParamNames[do_gradientParam] = "do_gradient";
+    ParamNames[maxiterParam] = "maxiter";
+    ParamNames[memoryParam] = "memory";
+    ParamNames[stdapproxParam] = "stdapprox";
+    ParamNames[nfzcParam] = "nfzc";
+    ParamNames[basisParam] = "basis";
+    ParamNames[aux_basisParam] = "aux_basis";
+    ParamNames[integrationParam] = "integration";
+    ParamNames[theoryParam] = "theory";
+  }
+
+  // create theory parameter
+  {
+    ValidTheories.clear();
+    ValidTheories.resize(unknownTheory);
+    ValidTheories[CLHF]="CLHF";
+    ValidTheories[CLKS]="CLKS";
+    ValidTheories[MBPT2]="MBPT2";
+    ValidTheories[MBPT2_R12]="MBPT2_R12";
+    appendParameter(
+        new DiscreteParameter<std::string>(
+            ParamNames[theoryParam],
+            ValidTheories,
+            ValidTheories[MBPT2]));
+  }
+  //InvertMap<TheoryNamesType,TheoryLookupType>(TheoryNames,TheoryLookup);
+
+  // create integration parameter
+  {
+    ValidIntegrationMethods.clear();
+    ValidIntegrationMethods.resize(unknownIntegration);
+    ValidIntegrationMethods[IntegralCints] = "IntegralCints";
+    appendParameter(
+        new DiscreteParameter<std::string>(
+            ParamNames[integrationParam],
+            ValidIntegrationMethods,
+            ValidIntegrationMethods[IntegralCints]));
+  }
+
+  // add all continuous parameters
+  {
+    appendParameter(new ContinuousParameter<bool>(ParamNames[hessianParam], false));
+    appendParameter(new ContinuousParameter<bool>(ParamNames[savestateParam], false));
+    appendParameter(new ContinuousParameter<bool>(ParamNames[do_gradientParam], true));
+    appendParameter(new ContinuousParameter<int>(ParamNames[maxiterParam], 1000));
+    appendParameter(new ContinuousParameter<int>(ParamNames[memoryParam], 16000000));
+    appendParameter(new StringParameter(ParamNames[stdapproxParam], "A'"));
+    appendParameter(new ContinuousParameter<int>(ParamNames[nfzcParam], 1));
+    appendParameter(new StringParameter(ParamNames[basisParam], "3-21G"));
+    appendParameter(new StringParameter(ParamNames[aux_basisParam], "aug-cc-pVDZ"));
+  }
 }
 
@@ -156 +131 @@
 {}
 
-std::ostream & operator << (std::ostream& ost, MpqcParser_Parameters const &_mpqc_params)
+/** Getter for a specific Parameter.
+ *
+ * @param param index among enum Parameters
+ * @return value of the desired Parameters
+ */
+const std::string MpqcParser_Parameters::getParameter(const enum Parameters param) const
+{
+  return FormatParser_Parameters::getParameter(ParamNames[param])->get();
+}
+
+/** Setter for a specific Parameter.
+ *
+ * @param param index among enum Parameters
+ * @param _value value to set desired Parameter to
+ */
+void MpqcParser_Parameters::setParameter(const enum Parameters param, const std::string &_value)
+{
+  const std::string &name = getParameterName(param);
+  FormatParser_Parameters::getParameter(name)->set(_value);
+}
+
+/** Getter for name of a specific Parameter.
+ *
+ * @param param index among enum Parameters
+ * @return name of the desired Parameter
+ */
+const std::string &MpqcParser_Parameters::getParameterName(const enum Parameters param) const
+{
+  return ParamNames[param];
+}
+
+/** Getter for name of a specific Parameter.
+ *
+ * @param param index among enum Theory
+ * @return name of the desired Theory
+ */
+const std::string &MpqcParser_Parameters::getTheoryName(const enum Theory theory) const
+{
+  return ValidTheories[theory];
+}
+
+/** Getter for the name of specific of IntegrationMethod.
+ *
+ * @param param index among enum IntegrationMethod
+ * @return value of the desired IntegrationMethod
+ */
+const std::string &MpqcParser_Parameters::getIntegrationMethodName(const enum IntegrationMethod integration) const
+{
+  return ValidIntegrationMethods[integration];
+}
+
+
+/** Output operator for the contents of MpqcParser_Parameters::params.
+ *
+ * @param ost output stream
+ * @param params reference to MpqcParser_Parameters containing params.
+ * @return reference to output stream for concatenation
+ */
+std::ostream & operator << (std::ostream& ost, const MpqcParser_Parameters &params)
 {
   // this is ugly, but with boost::any to safeguard const-ness is plain impossible
-  MpqcParser_Parameters &mpqc_params = const_cast<MpqcParser_Parameters &>(_mpqc_params);
   std::ostringstream output;
-  output << "Hessian=" << mpqc_params.getBool(MpqcParser_Parameters::hessianParam) << ";";
-  output << "savestate=" << mpqc_params.getBool(MpqcParser_Parameters::savestateParam) << ";";
-  output << "do_gradient=" << mpqc_params.getBool(MpqcParser_Parameters::do_gradientParam) << ";";
-  output << "maxiter=" << mpqc_params.getInt(MpqcParser_Parameters::maxiterParam) << ";";
-  output << "memory=" << mpqc_params.getInt(MpqcParser_Parameters::memoryParam) << ";";
-  output << "stdapprox=" << mpqc_params.getString(MpqcParser_Parameters::stdapproxParam) << ";";
-  output << "nfzc=" << mpqc_params.getInt(MpqcParser_Parameters::nfzcParam) << ";";
-  output << "basis=" << mpqc_params.getString(MpqcParser_Parameters::basisParam) << ";";
-  output << "aux_basis=" << mpqc_params.getString(MpqcParser_Parameters::aux_basisParam) << ";";
-  output << "integration=" << mpqc_params.getString(MpqcParser_Parameters::integrationParam) << ";";
-  output << "theory=" << mpqc_params.getString(MpqcParser_Parameters::theoryParam) << ";";
+  for (size_t param = (enum MpqcParser_Parameters::Parameters)0;
+      param < (size_t)MpqcParser_Parameters::unknownParam; ++param)
+    output << params.getParameterName((enum MpqcParser_Parameters::Parameters)param)
+           <<  "=" << params.getParameter((enum MpqcParser_Parameters::Parameters)param) << ";";
   ost << output.str();
   return ost;
 }
 
+/** Input operator for a list of parameters to place into \a params.
+ *
+ * @param ist input stream
+ * @param params parameters to parse into
+ * @return input stream for concatenation
+ */
 std::istream & operator >> (std::istream& ist, MpqcParser_Parameters &params)
 {
@@ -216 +247 @@
 
       // TODO: throw exception instead of DoeLog()
-      ASSERT(params.haveParam(key),
+      ASSERT(params.haveParameter(key),
           "operator >> on MpqcParser_Parameters - unknown parameter name '"
           +key+"' with value "+valuestream.str()+"!");
-      if (params.haveParam(key))
-        params.setter(params.getParam(key), valuestream);
+      if (params.haveParameter(key)) {
+        Parameter *instance = params.FormatParser_Parameters::getParameter(key);
+        instance->set(valuestream.str());
+      }
     } else {
       ist.setstate(std::ios::eofbit);
@@ -228 +261 @@
 }
 
-
-/** Sets a desired value in the params from a string.
- *
- * This is due to strict typing of C++ very ugly and boost::any does not make
- * it any better because it offers to functions to use values directly from
- * stringstream. Probably, because value is unknown to is as well and hence
- * the author could not implement it beautifully, so he dropped it altogether.
- * Grrr ....
- *
- * @param _param param to set
- * @param _desired stringstream containing value as next argument
- * @return true - type ok, false - unknown type in params.
- */
-bool MpqcParser_Parameters::setter(enum Parameters _param, std::stringstream& _desired) {
-  if (_param == integrationParam) {
-     std::string tmp;
-    _desired >> tmp;
-    params[_param] = IntegrationLookup[tmp];
-  } else if(_param == theoryParam) {
-    std::string tmp;
-    _desired >> tmp;
-    params[_param] = TheoryLookup[tmp];
-  } else if (params[_param].type() == typeid(std::string)) {
-    std::string tmp;
-    _desired >> tmp;
-    params[_param] = tmp;
-  } else if (params[_param].type() ==  typeid(int)) {
-    int tmp;
-    _desired >> tmp;
-    params[_param] = tmp;
-  } else if (params[_param].type() == typeid(double)) {
-    double tmp;
-    _desired >> tmp;
-    params[_param] = tmp;
-  } else if (params[_param].type() == typeid(bool)) {
-    std::string tmp;
-    _desired >> tmp;
-    if ((tmp == "yes") || (tmp == "1")) {
-      params[_param] = bool(true);
-    } else if ((tmp == "no") || (tmp == "0")) {
-      params[_param] = bool(false);
-    } else {
-      DoeLog(0) && (eLog() << Verbose(0)
-          << "MpqcParser_Parameters::setter() - unknown boolean key "
-          << tmp << "!" << std::endl);
-    }
-  } else {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::setter() - unknown type!" << std::endl);
-    return false;
-  }
-  return true;
-}
-
-
-void MpqcParser_Parameters::setTheory(enum Theory _theory)
-{
-  // TODO: throw exception instead of eLog()
-//  try {
-    params[theoryParam] = _theory;
-//  } catch(const boost::bad_any_cast &) {
-//    DoeLog(0) && (eLog() << Verbose(0)
-//        << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl);
-//  }
-}
-
-void MpqcParser_Parameters::setIntegration(enum MpqcParser_Parameters::IntegrationMethod _integration){
-  // TODO: throw exception instead of eLog()
-//  try {
-    params[integrationParam] = _integration;
-//  } catch(const boost::bad_any_cast &) {
-//    DoeLog(0) && (eLog() << Verbose(0)
-//        << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl);
-//  }
-}
-
-bool MpqcParser_Parameters::haveParam(std::string _name) const
-{
-  return ParamLookup.count(_name) != 0;
-}
-
-enum MpqcParser_Parameters::Parameters MpqcParser_Parameters::getParam(std::string _name) const
-{
-  ParamLookupType::const_iterator iter = ParamLookup.find(_name);
-  return iter->second;
-}
-
-enum MpqcParser_Parameters::IntegrationMethod MpqcParser_Parameters::getIntegration() const
-{
-  parameterlist::const_iterator iter = params.find(integrationParam);
-  enum IntegrationMethod value;
-  // TODO: throw exception instead of eLog()
-//  try {
-    value = boost::any_cast<enum IntegrationMethod>(iter->second);
-//  } catch(const boost::bad_any_cast &) {
-//    DoeLog(0) && (eLog() << Verbose(0)
-//        << "MpqcParser_Parameters::getIntegration() - could not convert "
-//        +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl);
-//  }
-  return value;
-}
-
-enum MpqcParser_Parameters::Theory MpqcParser_Parameters::getTheory() const
-{
-  parameterlist::const_iterator iter = params.find(theoryParam);
-  enum Theory value;
-  // TODO: throw exception instead of eLog()
-//  try {
-    value = boost::any_cast<enum Theory>(iter->second);
-//  } catch(const boost::bad_any_cast &) {
-//    DoeLog(0) && (eLog() << Verbose(0)
-//        << "MpqcParser_Parameters::getTheory() - could not convert "
-//        +ParamNames[theoryParam]+" to enum Theory!" << std::endl);
-//  }
-  return value;
-}
-
-std::string MpqcParser_Parameters::getString(enum Parameters _param) const
-{
-  std::string value;
-  enum IntegrationMethod Iindex;
-  enum Theory Tindex;
-  bool test;
-  parameterlist::const_iterator iter = params.find(_param);
-  switch (_param) {
-    case hessianParam:
-    case savestateParam:
-    case do_gradientParam:
-      test = boost::any_cast<bool>(iter->second);
-      if (test)
-        value = "yes";
-      else
-        value = "no";
-      break;
-    case integrationParam:
-      // TODO: throw exception instead of eLog()
-//      try {
-        Iindex = boost::any_cast<enum IntegrationMethod>(iter->second);
-//      } catch(const boost::bad_any_cast &) {
-//        DoeLog(0) && (eLog() << Verbose(0)
-//            << "MpqcParser_Parameters::getString() - could not convert "
-//            +ParamNames[_param]+" to string!" << std::endl);
-//      }
-      {
-        IntegrationNamesType::const_iterator Iiter = IntegrationNames.find(Iindex);
-        value = Iiter->second;
-      }
-      break;
-    case theoryParam:
-      // TODO: throw exception instead of eLog()
-//      try {
-        Tindex = boost::any_cast<enum Theory>(iter->second);
-//      } catch(const boost::bad_any_cast &) {
-//        DoeLog(0) && (eLog() << Verbose(0)
-//            << "MpqcParser_Parameters::getString() - could not convert "
-//            +ParamNames[_param]+" to string!" << std::endl);
-//      }
-        {
-          TheoryNamesType::const_iterator Titer = TheoryNames.find(Tindex);
-          value = Titer->second;
-        }
-      break;
-    default:
-      // TODO: throw exception instead of eLog()
-//      try {
-        value = boost::any_cast<std::string>(iter->second);
-//      } catch(const boost::bad_any_cast &) {
-//        DoeLog(0) && (eLog() << Verbose(0)
-//            << "MpqcParser_Parameters::getString() - could not convert "
-//            +ParamNames[_param]+" to string!" << std::endl);
-//      }
-      break;
-  }
-
-  return value;
-}
-
-int MpqcParser_Parameters::getInt(enum Parameters _param) const
-{
-  int value;
-  parameterlist::const_iterator iter = params.find(_param);
-  switch (_param) {
-    default:
-      // TODO: throw exception instead of eLog()
-//      try {
-        value = boost::any_cast<int>(iter->second);
-//      } catch(const boost::bad_any_cast &) {
-//        DoeLog(0) && (eLog() << Verbose(0)
-//            << "MpqcParser_Parameters::getInt() - could not convert "
-//            +ParamNames[_param]+" to int!" << std::endl);
-//      }
-      break;
-  }
-  return value;
-}
-
-double MpqcParser_Parameters::getDouble(enum Parameters _param) const
-{
-  double value;
-  parameterlist::const_iterator iter = params.find(_param);
-  // TODO: throw exception instead of eLog()
-//  try {
-    value = boost::any_cast<double>(iter->second);
-//  } catch(const boost::bad_any_cast &) {
-//    DoeLog(0) && (eLog() << Verbose(0)
-//        << "MpqcParser_Parameters::getDouble() - could not convert "
-//        +ParamNames[_param]+" to double!" << std::endl);
-//  }
-  return value;
-}
-
-bool MpqcParser_Parameters::getBool(enum Parameters _param) const
-{
-  bool value;
-  parameterlist::const_iterator iter = params.find(_param);
-  // TODO: throw exception instead of eLog()
-//  try {
-    value = boost::any_cast<bool>(iter->second);
-//  } catch(const boost::bad_any_cast &) {
-//    DoeLog(0) && (eLog() << Verbose(0)
-//        << "MpqcParser_Parameters::getBool() - could not convert "
-//        +ParamNames[_param]+" to bool!" << std::endl);
-//  }
-  return value;
-}
-
-
 /** Checks whether all elements in the world also have parameters in the basis.
  *