Changeset 765f16 for src/Parser/PcpParser.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/PcpParser.cpp (modified) (15 diffs)

src/Parser/PcpParser.cpp

@@ -40 +40 @@
 
 
-PcpParser::StructParallelization::StructParallelization() :
+// declare specialized static variables
+const std::string FormatParserTrait<pcp>::name = "pcp";
+const std::string FormatParserTrait<pcp>::suffix = "conf";
+const ParserTypes FormatParserTrait<pcp>::type = pcp;
+
+FormatParser< pcp >::StructParallelization::StructParallelization() :
   ProcPEGamma(8),
   ProcPEPsi(1)
 {}
 
-PcpParser::StructParallelization::~StructParallelization()
-{}
-
-PcpParser::StructPaths::StructPaths() :
+FormatParser< pcp >::StructParallelization::~StructParallelization()
+{}
+
+FormatParser< pcp >::StructPaths::StructPaths() :
   databasepath(NULL),
   configname(NULL),
@@ -56 +61 @@
 {}
 
-PcpParser::StructPaths::~StructPaths()
-{}
-
-PcpParser::StructSwitches::StructSwitches() :
+FormatParser< pcp >::StructPaths::~StructPaths()
+{}
+
+FormatParser< pcp >::StructSwitches::StructSwitches() :
   DoConstrainedMD(0),
   DoOutVis(0),
@@ -71 +76 @@
 {}
 
-PcpParser::StructSwitches::~StructSwitches()
-{}
-
-PcpParser::StructLocalizedOrbitals::StructLocalizedOrbitals() :
+FormatParser< pcp >::StructSwitches::~StructSwitches()
+{}
+
+FormatParser< pcp >::StructLocalizedOrbitals::StructLocalizedOrbitals() :
   CommonWannier(0),
   SawtoothStart(0.01),
@@ -84 +89 @@
 {}
 
-PcpParser::StructLocalizedOrbitals::~StructLocalizedOrbitals()
-{}
-
-PcpParser::StructStepCounts::StructStepCounts() :
+FormatParser< pcp >::StructLocalizedOrbitals::~StructLocalizedOrbitals()
+{}
+
+FormatParser< pcp >::StructStepCounts::StructStepCounts() :
   MaxMinStopStep(1),
   InitMaxMinStopStep(1),
@@ -104 +109 @@
 {}
 
-PcpParser::StructStepCounts::~StructStepCounts()
-{}
-
-PcpParser::StructPlaneWaveSpecifics::StructPlaneWaveSpecifics() :
+FormatParser< pcp >::StructStepCounts::~StructStepCounts()
+{}
+
+FormatParser< pcp >::StructPlaneWaveSpecifics::StructPlaneWaveSpecifics() :
   PsiType(0),
   MaxPsiDouble(0),
@@ -123 +128 @@
 {}
 
-PcpParser::StructPlaneWaveSpecifics::~StructPlaneWaveSpecifics()
+FormatParser< pcp >::StructPlaneWaveSpecifics::~StructPlaneWaveSpecifics()
 {}
 
@@ -129 +134 @@
  *
  */
-PcpParser::PcpParser() :
+FormatParser< pcp >::FormatParser() :
+  FormatParser_common(NULL),
   FastParsing(false),
   Deltat(0.01),
@@ -141 +147 @@
  *
  */
-PcpParser::~PcpParser()
-{}
-
-void PcpParser::load(std::istream* file)
+FormatParser< pcp >::~FormatParser()
+{}
+
+void FormatParser< pcp >::load(std::istream* file)
 {
   if (file->fail()) {
@@ -380 +386 @@
  * \param atoms atoms to store
  */
-void PcpParser::save(std::ostream* file, const std::vector<atom *> &atoms)
+void FormatParser< pcp >::save(std::ostream* file, const std::vector<atom *> &atoms)
 {
   DoLog(0) && (Log() << Verbose(0) << "Saving changes to pcp." << std::endl);
@@ -414 +420 @@
     *file << "DoFullCurrent\t" << Switches.DoFullCurrent << "\t# Do full perturbation" << endl;
     *file << "DoConstrainedMD\t" << Switches.DoConstrainedMD << "\t# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD" << endl;
-    ASSERT(Thermostats != NULL, "PcpParser::save() - Thermostats not initialized!");
+    ASSERT(Thermostats != NULL, "FormatParser< pcp >::save() - Thermostats not initialized!");
     *file << "Thermostat\t" << Thermostats->activeThermostat->name() << "\t";
     *file << Thermostats->activeThermostat->writeParams();
@@ -487 +493 @@
  * \param &allatoms all atoms to store away
  */
-void PcpParser::CalculateOrbitals(const std::vector<atom *> &allatoms)
+void FormatParser< pcp >::CalculateOrbitals(const std::vector<atom *> &allatoms)
 {
   PlaneWaveSpecifics.MaxPsiDouble = PlaneWaveSpecifics.PsiMaxNoDown = PlaneWaveSpecifics.PsiMaxNoUp = PlaneWaveSpecifics.PsiType = 0;
@@ -520 +526 @@
  * \param &ZtoIndexMap map of which atoms belong to which ion number
  */
-void PcpParser::OutputElements(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
+void FormatParser< pcp >::OutputElements(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
 {
   map<int, int> PresentElements;
@@ -550 +556 @@
  * \param &ZtoIndexMap map of which atoms belong to which ion number
  */
-void PcpParser::OutputAtoms(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
+void FormatParser< pcp >::OutputAtoms(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
 {
   *file << "#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)" << endl;
@@ -598 +604 @@
  * \param *fb file buffer containing the config file
  */
-void PcpParser::ParseThermostats(class ConfigFileBuffer * const fb)
+void FormatParser< pcp >::ParseThermostats(class ConfigFileBuffer * const fb)
 {
   char * const thermo = new char[12];
@@ -615 +621 @@
 };
 
-bool PcpParser::operator==(const PcpParser& b) const
+bool FormatParser< pcp >::operator==(const FormatParser< pcp >& b) const
 {
   ASSERT(Parallelization.ProcPEGamma == b.Parallelization.ProcPEGamma, "PcpParser ==: ProcPEGamma not");