Changeset ee50c1 for src/Parser/FormatParser_Parameters.hpp

Timestamp:

Oct 17, 2011, 4:56:36 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:

1bef07

Parents:

89a67f

git-author:

Frederik Heber <heber@…> (09/30/11 16:20:34)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:36)

Message:

Complete rewrite of MpqcParser_Parameters to incorporate new Parameter(Storage) structure.

• FormatParser_Parameters now contains a ParameterStorage instance which contains all parameters and is easy to clone.
• MpqcParser_Parameters is basically just an Init() function that fills this storage for the specific case of the FormatParser<mpqc>.
• additionally, there are some convenience functions, enums and maps which contains strings and make setting and getting parameters more easy.
• adapted MpqcParser.
• adapted Unit test for MpqcParser accordingly:
  • no more tests on type
• TESTFIX: regression test Parser/Mpqc/post/empty.in was CLHF instead of default MBPT2. As the cloning is now working flawlessly, this has been fixed.

File:

• src/Parser/FormatParser_Parameters.hpp (modified) (2 diffs)

src/Parser/FormatParser_Parameters.hpp

@@ -16 +16 @@
 #include "CodePatterns/Clone.hpp"
 
+#include "Parser/Parameters/ParameterStorage.hpp"
+
+class Parameter;
+
 /** This class is an interface to the internal parameters of any FormatParser.
  *
@@ -24 +28 @@
 {
 public:
-  FormatParser_Parameters() {}
-  ~FormatParser_Parameters() {}
+  FormatParser_Parameters();
+  FormatParser_Parameters(const FormatParser_Parameters &_parameters);
+  ~FormatParser_Parameters();
 
-  /** Makes this instance a clone of given \a _instance.
-   *
-   * @param _instance instance to clone
-   */
-  virtual void makeClone(const FormatParser_Parameters & _instance)=0;
+  // cloning
+  FormatParser_Parameters* clone() const;
+  void makeClone(const FormatParser_Parameters &_instance);
+
+  // accessing parameters in storage
+  void appendParameter(Parameter *instance);
+  bool haveParameter(const std::string &_name) const;
+  Parameter *getParameter(const std::string &_name) const;
+
+protected:
+  ParameterStorage *storage;
 };