Changeset 9131f3 for src/Parser/TremoloParser.hpp

Timestamp:

Mar 30, 2010, 1:22:20 PM (15 years ago)

Author:

Saskia Metzler <metzler@…>

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:

4415da

Parents:

cb2146

Message:

WIP tremolo parser

File:

• src/Parser/TremoloParser.hpp (modified) (1 diff)

src/Parser/TremoloParser.hpp

@@ -9 +9 @@
 #define TREMOLOPARSER_HPP_
 
+#include <string>
 #include "FormatParser.hpp"
-#include "World.hpp"
 
-class TremoloParser : public FormatParser {
+class TremoloParser:public FormatParser
+{
 public:
-  void load(char* fileName);
-  void save(char* fileName);
+  TremoloParser();
+  ~TremoloParser();
+  void load(std::istream* file);
+  void save(std::ostream* file);
 
 private:
-  map<std::string, std::string> moreData;
+  void readAtomDataLine(string line);
+  void parseAtomDataKeysLine(string line, int offset);
+
+  /**
+   * Known keys for the ATOMDATA line.
+   */
+  enum StringValue {
+    x,
+    u,
+    F,
+    stress,
+    Id,
+    neighbors,
+    imprData,
+    GroupMeasureTypeNo,
+    Type,
+    extType,
+    name,
+    resName,
+    chainID,
+    resSeq,
+    occupancy,
+    tempFactor,
+    segID,
+    Charge,
+    charge,
+    GrpTypeNo
+  };
+
+  /**
+   * Map to associate the known keys with numbers.
+   */
+  std::map<std::string, StringValue> knownKeys;
+
+  /**
+   * Fields used in the tremolo file.
+   */
+  std::vector<std::string> usedFields;
+
+  /**
+   * Data which is currently not stored in atoms but was provided by the input
+   * file.
+   */
+  std::map<std::string, std::string> moreData;
 };