Changeset 765f16 for src/Parser/MpqcParser.hpp

Timestamp:

Oct 14, 2011, 3:15:30 PM (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:

d3d6c6

Parents:

9a6b76e

git-author:

Frederik Heber <heber@…> (09/27/11 19:04:36)

git-committer:

Frederik Heber <heber@…> (10/14/11 15:15:30)

Message:

Huge Refactoring of FormatParserStorage and all FormatParser's.

FormatParser:

• FormatParser is now a template, specialized by enum ParserTypes.
• new struct FormatParserTrait is as well a template of same type, containing parser-specific information in static entities.
• all FormatParsers are now specializations of this FormatParser.
• all Parsers can be accessed in a unified manner, given in the new class FormatParserInterface.
• common functions are placed in FormatParser_common.hpp as one cannot partially specialize a function class.
• some boost preprocessor magic is used in ParserTypes and FormatParserTraits to define the template specialization or to create the ParserTypes enumeration.

FormatParserStorage:

• We construct all lookup tables and alikes via boost preprocessor magic from a list of all available parser (enums).
• we use the templated getParser() and addParser() functions to serve parsers to the outside. Instances are as usual created only once.

Tests:

• tests only had to be changed because of the "renaming" of the Parsers.

File:

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

src/Parser/MpqcParser.hpp

@@ -16 +16 @@
 
 #include "FormatParser.hpp"
+#include "FormatParserTrait.hpp"
+#include "FormatParserInterface.hpp"
+#include "FormatParser_common.hpp"
+#include "ParserTypes.hpp"
+
 #include "MpqcParser_Parameters.hpp"
 
 #include <iosfwd>
 
+// declaration of specialized FormatParserTrait
+template<>
+struct FormatParserTrait<mpqc>
+{
+  //!> Name of the parser
+  static const std::string name;
+  //!> suffix of the files the parser understands to read and write
+  static const std::string suffix;
+  //!> ParserTypes enumeration for the parser
+  static const enum ParserTypes type;
+};
+
 /**
  * Loads a MPQC config file into the World and saves the World as a tremolo file.
  */
-class MpqcParser : public FormatParser
+template <>
+class FormatParser< mpqc >  : virtual public FormatParserInterface, public FormatParser_common
 {
   friend class ParserMpqcUnitTest;
 public:
+  FormatParser();
+  virtual ~FormatParser();
 
-  MpqcParser();
-  virtual ~MpqcParser();
-  void load(std::istream* file);
-  void save(std::ostream* file, const std::vector<atom *> &atoms);
+  void load(std::istream *file);
+  void save(std::ostream *file, const std::vector<atom *> &atoms); 
 
   /** Getter for parameter set.