Changeset 6d0f058

Timestamp:

Oct 14, 2011, 3:09:53 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:

ebb87c

Parents:

e114e3

git-author:

Frederik Heber <heber@…> (09/27/11 09:59:04)

git-committer:

Frederik Heber <heber@…> (10/14/11 15:09:53)

Message:

Removed all FormatParserStorage::get() and ::set().

• we now call directly the template getParser<>(), setParser<>() versions in the few places needed.
• simplified ::load() and ::save() a lot by using getTypeFromSuffix() instead of the ugly if sequence.

Location:

src

Files:

• Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified) (2 diffs)
• Actions/ParserAction/SetMpqcParametersAction.cpp (modified) (3 diffs)
• Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) (1 diff)
• Parser/FormatParserStorage.cpp (modified) (3 diffs)
• Parser/FormatParserStorage.hpp (modified) (2 diffs)
• moleculelist.cpp (modified) (1 diff)

src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp

@@ -43 +43 @@
 
   boost::filesystem::ifstream test;
-  TremoloParser &tremolo = FormatParserStorage::getInstance().getTremolo();
+  TremoloParser &tremolo = FormatParserStorage::getInstance().getParser<TremoloParser>();
   // parsing file if present
   if (!boost::filesystem::exists(params.filename)) {
@@ -55 +55 @@
     // parse the file
     test.open(params.filename);
-    TremoloParser &tremolo = FormatParserStorage::getInstance().getTremolo();
+    TremoloParser &tremolo = FormatParserStorage::getInstance().getParser<TremoloParser>();
     tremolo.parseKnownTypes(test);
     test.close();

src/Actions/ParserAction/SetMpqcParametersAction.cpp

@@ -38 +38 @@
 /** =========== define the function ====================== */
 Action::state_ptr ParserSetMpqcParametersAction::performCall() {
-  MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getMpqc().getParams();
+  MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getParser<MpqcParser>().getParams();
 
   std::stringstream oldparamstream;
@@ -53 +53 @@
   ParserSetMpqcParametersState *state = assert_cast<ParserSetMpqcParametersState*>(_state.get());
 
-  MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getMpqc().getParams();
+  MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getParser<MpqcParser>().getParams();
   std::stringstream oldparamstream(state->oldparams);
   oldparamstream >> mpqc;
@@ -63 +63 @@
   ParserSetMpqcParametersState *state = assert_cast<ParserSetMpqcParametersState*>(_state.get());
 
-  MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getMpqc().getParams();
+  MpqcParser_Parameters &mpqc = FormatParserStorage::getInstance().getParser<MpqcParser>().getParams();
   std::stringstream newparamstream(state->params.newparams);
   newparamstream >> mpqc;

src/Actions/ParserAction/SetTremoloAtomdataAction.cpp

@@ -42 +42 @@
   getParametersfromValueStorage();
 
-  TremoloParser &tremolo = FormatParserStorage::getInstance().getTremolo();
+  TremoloParser &tremolo = FormatParserStorage::getInstance().getParser<TremoloParser>();
 
   DoLog(1) && (Log() << Verbose(1) << "Setting Tremolo's ATOMDATA to: '" << params.atomdata_string << "'" << std::endl);

src/Parser/FormatParserStorage.cpp

@@ -75 +75 @@
     ParserLookupSuffixes.insert(pair<std::string, ParserTypes>(it->second,it->first) );
 
-  ParserAddFunction[mpqc] = &FormatParserStorage::addMpqc;
-  ParserAddFunction[pcp] = &FormatParserStorage::addPcp;
-  ParserAddFunction[pdb] = &FormatParserStorage::addPdb;
-  ParserAddFunction[tremolo] = &FormatParserStorage::addTremolo;
-  ParserAddFunction[xyz] = &FormatParserStorage::addXyz;
+  ParserAddFunction[mpqc] = &FormatParserStorage::addParser<MpqcParser>;
+  ParserAddFunction[pcp] = &FormatParserStorage::addParser<PcpParser>;
+  ParserAddFunction[pdb] = &FormatParserStorage::addParser<PdbParser>;
+  ParserAddFunction[tremolo] = &FormatParserStorage::addParser<TremoloParser>;
+  ParserAddFunction[xyz] = &FormatParserStorage::addParser<XyzParser>;
 }
 
@@ -167 +167 @@
 bool FormatParserStorage::load(std::istream &input, std::string suffix)
 {
-  if (suffix == ParserSuffixes[mpqc]) {
-    getMpqc().load(&input);
-  } else if (suffix == ParserSuffixes[pcp]) {
-    getPcp().load(&input);
-  } else if (suffix == ParserSuffixes[pdb]) {
-    getPdb().load(&input);
-  } else if (suffix == ParserSuffixes[tremolo]) {
-    getTremolo().load(&input);
-  } else if (suffix == ParserSuffixes[xyz]) {
-    getXyz().load(&input);
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Unknown suffix " << suffix << " to for FormatParserStorage::get()." << endl);
+  enum ParserTypes type = getTypeFromSuffix(suffix);
+  if (type != ParserTypes_end)
+    get(type).load(&input);
+  else
     return false;
-  }
   return true;
 }
@@ -243 +234 @@
 bool FormatParserStorage::save(std::ostream &output, std::string suffix, const std::vector<atom *> &atoms)
 {
-  if (suffix == ParserSuffixes[mpqc]) {
-    getMpqc().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[pcp]) {
-    getPcp().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[pdb]) {
-    getPdb().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[tremolo]) {
-    getTremolo().save(&output, atoms);
-  } else if (suffix == ParserSuffixes[xyz]) {
-    getXyz().save(&output, atoms);
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Unknown suffix " << suffix << " to for FormatParserStorage::put()." << endl);
+  enum ParserTypes type = getTypeFromSuffix(suffix);
+  if (type != ParserTypes_end)
+    get(type).save(&output, atoms);
+  else
     return false;
-  }
   return true;
 }

src/Parser/FormatParserStorage.hpp

@@ -47 +47 @@
 public:
 
-  void addMpqc() { addParser<MpqcParser>(); }
-  void addPcp() { addParser<PcpParser>(); }
-  void addPdb() { addParser<PdbParser>(); }
-  void addTremolo() { addParser<TremoloParser>(); }
-  void addXyz() { addParser<XyzParser>(); }
   bool add(std::string type);
   bool add(ParserTypes type);
@@ -60 +55 @@
   bool saveSelectedMolecules(std::ostream &output, std::string suffix);
   bool saveWorld(std::ostream &output, std::string suffix);
-  MpqcParser &getMpqc() { return getParser<MpqcParser>(); }
-  PcpParser &getPcp() { return getParser<PcpParser>(); }
-  PdbParser &getPdb() { return getParser<PdbParser>(); }
-  TremoloParser &getTremolo() { return getParser<TremoloParser>(); }
-  XyzParser &getXyz() { return getParser<XyzParser>(); }
+  
   FormatParser &get(enum ParserTypes _type);
 

src/moleculelist.cpp

@@ -626 +626 @@
 //      atoms.resize((*ListRunner)->getAtomCount());
 //      std::copy((*ListRunner)->begin(), (*ListRunner)->end(), atoms.begin());
-      FormatParserStorage::getInstance().getMpqc().save(&outfile, atoms);
+      FormatParserStorage::getInstance().getParser<MpqcParser>().save(&outfile, atoms);
 //      if ((intermediateResult = World::getInstance().getConfig()->SaveMPQC(FragmentName.c_str(), (*ListRunner))))
         output << " done.";