Changeset 5a667d for src/Parser/TremoloParser.hpp

Timestamp:

Jun 14, 2012, 9:02:58 AM (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:

27cfde

Parents:

2169e0

git-author:

Michael Ankele <ankele@…> (05/14/12 11:54:32)

git-committer:

Frederik Heber <heber@…> (06/14/12 09:02:58)

Message:

AtomDataValidator implemented, uses static FormatParser<tremolo>::testParseAtomDataKeysLine().

• added static ::testParseAtomDataKeysLine() as it does not need or change any parser internal information it may as well be static and can then be used outside the FormatParserStorage. Works with or without leading ATOMDATA.
• knownKeys is now static member of FormatParser<tremolo>, initialised by boost::assign's map_list_of().

File:

• src/Parser/TremoloParser.hpp (modified) (4 diffs)

src/Parser/TremoloParser.hpp

@@ -27 +27 @@
 
 class molecule;
+class AtomDataValidator;
 
 // declaration of specialized FormatParserTrait
@@ -46 +47 @@
 class FormatParser< tremolo >  : virtual public FormatParserInterface, public FormatParser_common
 {
+  friend class AtomDataValidator;
 public:
   FormatParser();
@@ -92 +94 @@
   void readAtomDataLine(const std::string &line, molecule *newmol);
   void parseAtomDataKeysLine(const std::string &line, const int offset, usedFields_t &fields);
+  static bool testParseAtomDataKeysLine(const std::string &line);
   void readNeighbors(std::stringstream* line, const int numberOfNeighbors, const int atomId);
   void processNeighborInformation(const std::vector<atomId_t> &atoms);
@@ -108 +111 @@
    * Map to associate the known keys with numbers.
    */
-  std::map<std::string, TremoloKey::atomDataKey> knownKeys;
+  static std::map<std::string, TremoloKey::atomDataKey> knownKeys;
 
   /**