Changeset a275b3 for src/Parser/TremoloParser.hpp

Timestamp:

Apr 3, 2012, 7:58:43 AM (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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

ccb487

Parents:

d9005c1

git-author:

Frederik Heber <heber@…> (03/12/12 15:11:36)

git-committer:

Frederik Heber <heber@…> (04/03/12 07:58:43)

Message:

TremoloParser uses ElementKeys.

• functions parseKnownTypes() and createKnownTypesByIdentity() relay to respective functions in ElementKeys.
• TremoloParser::readAtomDataLine() catches IllegalParserKeyException to inform the user of .data with insufficient .potential knowledge.

File:

• src/Parser/TremoloParser.hpp (modified) (3 diffs)

src/Parser/TremoloParser.hpp

@@ -22 +22 @@
 #include "ParserTypes.hpp"
 
+#include "TremoloParser_ElementKeys.hpp"
 #include "TremoloKey.hpp"
 #include "TremoloAtomInfoContainer.hpp"
@@ -51 +52 @@
   void save(std::ostream* file, const std::vector<atom *> &atoms);
   void setFieldsForSave(std::string atomDataLine);
+  void setAtomData(const std::string &atomdata_string);
 
-  void parseKnownTypes(std::istream &file);
-  void createKnownTypesByIdentity();
-  void setAtomData(const std::string &atomdata_string);
+private:
+  /**
+   * Map to associate element keys with the respective elements.
+   */
+  struct ElementKeys knownTypes;
+
+public:
+
+  void parseKnownTypes(std::istream &file)
+  {
+    knownTypes.parseKnownTypes(file);
+  }
+  void createKnownTypesByIdentity()
+  {
+    knownTypes.createKnownTypesByIdentity();
+  }
 
 protected:
@@ -72 +87 @@
   void writeNeighbors(std::ostream* file, int numberOfNeighbors, atom* currentAtom);
   void saveLine(std::ostream* file, atom* currentAtom);
-
-  /**
-   * Map to associate the elements with stuff in "type", e.g. OC2 -> O.
-   */
-  std::map<std::string, std::string> knownTypes;
 
   /**