Changeset babcc1 for src/Parser

Timestamp:

Oct 26, 2011, 12:43:16 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:

99b0dc

Parents:

091838

git-author:

Frederik Heber <heber@…> (10/20/11 23:12:48)

git-committer:

Frederik Heber <heber@…> (10/26/11 12:43:16)

Message:

MoleculeListClass::OutputConfigForListOfFragments() now uses FormatParserStorage.

• Fragmentation::FragmentMolecule(): fragments in type mpqc, pcp, and xyz are stored one after the other.
• MoleculeListClass::OutputConfigForListOfFragments() expects type and uses FormatParserStorage for writing.

Location:

src/Parser

Files:

• FormatParserStorage.cpp (modified) (2 diffs)
• FormatParserStorage.hpp (modified) (2 diffs)

src/Parser/FormatParserStorage.cpp

@@ -41 +41 @@
 #include "CodePatterns/Singleton_impl.hpp"
 
+const std::string FormatParserStorage::unknownTypeString("unknown");
 
 /** Constructor of class FormatParserStorage.
@@ -195 +196 @@
   } else
     return ParserLookupSuffixes[type];
+}
+
+const std::string &FormatParserStorage::getNameFromType(ParserTypes type)
+{
+  if (ParserNames.find(type) == ParserNames.end()) {
+    DoeLog(1) && (eLog() << Verbose(1) << "Unknown type " << type << "." << endl);
+    return unknownTypeString;
+  } else
+    return ParserNames[type];
+}
+
+const std::string &FormatParserStorage::getSuffixFromType(ParserTypes type)
+{
+  if (ParserSuffixes.find(type) == ParserSuffixes.end()) {
+    DoeLog(1) && (eLog() << Verbose(1) << "Unknown type " << type << "." << endl);
+    return unknownTypeString;
+  } else
+    return ParserSuffixes[type];
 }
 

src/Parser/FormatParserStorage.hpp

@@ -50 +50 @@
   ParserTypes getTypeFromSuffix(std::string type);
 
+  const std::string &getSuffixFromType(ParserTypes type);
+  const std::string &getNameFromType(ParserTypes type);
+
   void SetOutputPrefixForAll(std::string &_prefix);
   void SaveAll();
@@ -84 +87 @@
   std::string prefix;
 
+  static const std::string unknownTypeString;
+
 public:
   template<ParserTypes Ptype> void addParser()