Changeset 873037 for src/Parser

Timestamp:

Feb 24, 2011, 7:55:33 PM (14 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:

09c7a9

Parents:

9dba5f

git-author:

Frederik Heber <heber@…> (02/11/11 09:11:32)

git-committer:

Frederik Heber <heber@…> (02/24/11 19:55:33)

Message:

Refined static filling of PdbAtomInfoContainer::knownDataKeys.

• have static bool which says whether map is filled or not.
• static clearknownDataKeys() called by PdbParser's dstor.

Location:

src/Parser

Files:

• PdbAtomInfoContainer.cpp (modified) (3 diffs)
• PdbAtomInfoContainer.hpp (modified) (1 diff)
• PdbParser.cpp (modified) (1 diff)

src/Parser/PdbAtomInfoContainer.cpp

@@ -28 +28 @@
 
 PdbAtomInfoContainer::knownDataKeysMap PdbAtomInfoContainer::knownDataKeys;
+bool PdbAtomInfoContainer::knownDataKeys_Filled = false;
 
 PdbAtomInfoContainer::PdbAtomInfoContainer() :
@@ -44 +45 @@
   timestep(0)
 {
-  if (knownDataKeys.empty())
+  if (!knownDataKeys_Filled)
     fillknownDataKeys();
 }
@@ -69 +70 @@
   knownDataKeys[PdbKey::charge] = "charge";
   knownDataKeys[PdbKey::timestep] = "timestep";
+  knownDataKeys_Filled = true;
+}
+
+void PdbAtomInfoContainer::clearknownDataKeys()
+{
+  knownDataKeys.clear();
+  knownDataKeys_Filled = false;
 }
 

src/Parser/PdbAtomInfoContainer.hpp

@@ -67 +67 @@
 private:
 
-  void fillknownDataKeys();
+  static void fillknownDataKeys();
+  static void clearknownDataKeys();
 
   typedef std::map<PdbKey::PdbDataKey, std::string> knownDataKeysMap;
   static knownDataKeysMap knownDataKeys;
+  static bool knownDataKeys_Filled;
 
   std::string token;

src/Parser/PdbParser.cpp

@@ -66 +66 @@
  */
 PdbParser::~PdbParser() {
-  PdbAtomInfoContainer::knownDataKeys.clear();
+  PdbAtomInfoContainer::clearknownDataKeys();
   additionalAtomData.clear();
   atomIdMap.clear();