Changeset d3d6c6 for src

Timestamp:

Oct 14, 2011, 3:15:32 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:

e09d67

Parents:

765f16

git-author:

Frederik Heber <heber@…> (09/28/11 12:58:10)

git-committer:

Frederik Heber <heber@…> (10/14/11 15:15:32)

Message:

Added templated InvertMap function to ease MpqcParser_Parameters::Init().

File:

• src/Parser/MpqcParser_Parameters.cpp (modified) (4 diffs)

src/Parser/MpqcParser_Parameters.cpp

@@ -21 +21 @@
 #include <boost/tokenizer.hpp>
 #include <string>
+#include <typeinfo>
 
 #include "CodePatterns/MemDebug.hpp"
 
 #include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
 
 #include "MpqcParser.hpp"
@@ -37 +37 @@
 {
   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.");
+  }
 }
 
@@ -49 +78 @@
   TheoryNames[MBPT2]="MBPT2";
   TheoryNames[MBPT2_R12]="MBPT2_R12";
-
-  {
-    // TODO: throw exception instead of eLog()
-    std::pair<TheoryLookupType::iterator, bool> inserter;
-    for (TheoryNamesType::iterator iter = TheoryNames.begin();
-        iter != TheoryNames.end();
-        ++iter) {
-      inserter = TheoryLookup.insert( make_pair(iter->second, iter->first) );
-      if (!inserter.second)
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::MpqcParser_Parameters() - Theory name already present: "
-            << (inserter.first)->second << " and " << iter->first << "!"
-            << std::endl);
-    }
-  }
+  InvertMap<TheoryNamesType,TheoryLookupType>(TheoryNames,TheoryLookup);
 
   // add all integration names
   IntegrationNames[IntegralCints] = "IntegralCints";
-  {
-    // TODO: throw exception instead of eLog()
-    std::pair<IntegrationLookupType::iterator, bool> inserter;
-    for (IntegrationNamesType::iterator iter = IntegrationNames.begin();
-        iter != IntegrationNames.end();
-        ++iter) {
-      inserter = IntegrationLookup.insert( make_pair(iter->second, iter->first) );
-      if (!inserter.second)
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::MpqcParser_Parameters() - Integration name already present: "
-            << (inserter.first)->second << " and " << iter->first << "!"
-            << std::endl);
-    }
-  }
+  InvertMap<IntegrationNamesType,IntegrationLookupType>(IntegrationNames, IntegrationLookup);
 
   // have names for all parmaters
@@ -94 +96 @@
   ParamNames[integrationParam] = "integration";
   ParamNames[theoryParam] = "theory";
-
-  {
-    // TODO: throw exception instead of eLog()
-    std::pair<ParamLookupType::iterator, bool> inserter;
-    for (ParamNamesType::iterator iter = ParamNames.begin();
-        iter != ParamNames.end();
-        ++iter) {
-      inserter = ParamLookup.insert( make_pair(iter->second, iter->first) );
-      if (!inserter.second)
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::MpqcParser_Parameters() - parameter name already present: "
-            << (inserter.first)->second << " and " << iter->first << "!"
-            << std::endl);
-    }
-  }
+  InvertMap<ParamNamesType,ParamLookupType>(ParamNames, ParamLookup);
 
   initParameters();