Changeset 765f16 for src/Parser/XyzParser.cpp

Timestamp:

Oct 14, 2011, 3:15:30 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:

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/XyzParser.cpp (modified) (6 diffs)

src/Parser/XyzParser.cpp

@@ -33 +33 @@
 using namespace std;
 
+// declare specialized static variables
+const std::string FormatParserTrait<xyz>::name = "xyz";
+const std::string FormatParserTrait<xyz>::suffix = "xyz";
+const ParserTypes FormatParserTrait<xyz>::type = xyz;
+
 /**
  * Constructor.
  */
-XyzParser::XyzParser() :
+FormatParser< xyz >::FormatParser() :
+  FormatParser_common(NULL),
   comment("")
 {}
@@ -43 +49 @@
  * Destructor.
  */
-XyzParser::~XyzParser() {
-}
+FormatParser< xyz >::~FormatParser() 
+{}
 
 /**
@@ -51 +57 @@
  * \param XYZ file
  */
-void XyzParser::load(istream* file)
+void FormatParser< xyz >::load(istream* file)
 {
   atom* newAtom = NULL;
@@ -99 +105 @@
         LOG(5, "INFO: Using present atom " << *newAtom << " from " << i << " th component of AddedAtoms.");
         ASSERT(newAtom->getType() == World::getInstance().getPeriode()->FindElement(type),
-            "XyzParser::load() - atom has different type "+newAtom->getType()->getSymbol()+" than parsed now "+type+", mixed up order?");
+            "FormatParser< xyz >::load() - atom has different type "+newAtom->getType()->getSymbol()+" than parsed now "+type+", mixed up order?");
       }
       newAtom->setPositionAtStep(step, tempVector);
@@ -129 +135 @@
  * \param atoms atoms to store
  */
-void XyzParser::save(ostream* file, const std::vector<atom *> &atoms) {
+void FormatParser< xyz >::save(ostream* file, const std::vector<atom *> &atoms) {
   DoLog(0) && (Log() << Verbose(0) << "Saving changes to xyz." << std::endl);
 
@@ -145 +151 @@
   }
   ASSERT((min_trajectories == max_trajectories) || (min_trajectories == 1),
-      "XyzParser::save() - not all atoms have same number of trajectories.");
+      "FormatParser< xyz >::save() - not all atoms have same number of trajectories.");
   LOG(2, "INFO: There are " << max_trajectories << " to save.");