Changeset 52baf9 for src

Timestamp:

Jun 22, 2010, 2:09:14 PM (15 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:

2fd80b5

Parents:

4ac1aa

Message:

new class FormatParserStorage takes care of allocation, uniqueness and de-allocation.

This is necessary as otherwise ofstream have to be given to each Parser on instantiation. I.e. files are written over at the start of the program. Critical exits will thus results in empty files.

• new class FormatParserStorage:
  • singleton
  • contains a vector of all possible parsers
  • allows for a common naming with a prefix
  • SaveAll() can be used at the end of the program
• TremoloParser::TremoloParser() - default usedFields has all keys from knownKeys.
• FIX: TremoloParser::parseAtomDataKeysLine() - added clear for usedFields such that the function can be called more than once.

Location:

src

Files:

• Makefile.am (modified) (2 diffs)
• Parser/FormatParserStorage.cpp (added)
• Parser/FormatParserStorage.hpp (added)
• Parser/MpqcParser.cpp (modified) (1 diff)
• Parser/MpqcParser.hpp (modified) (1 diff)
• Parser/TremoloParser.cpp (modified) (2 diffs)

src/Makefile.am

@@ -88 +88 @@
   Parser/ChangeTracker.cpp \
   Parser/FormatParser.cpp \
+  Parser/FormatParserStorage.cpp \
   Parser/MpqcParser.cpp \
   Parser/PcpParser.cpp \
@@ -96 +97 @@
   Parser/ChangeTracker.hpp \
   Parser/FormatParser.hpp \
+  Parser/FormatParserStorage.hpp \
   Parser/MpqcParser.hpp \
   Parser/PcpParser.hpp \

src/Parser/MpqcParser.cpp

@@ -5 +5 @@
  *      Author: heber
  */
-
-#include <iostream>
 
 #include "MpqcParser.hpp"

src/Parser/MpqcParser.hpp

@@ -9 +9 @@
 #define MPQCPARSER_HPP_
 
+#include "FormatParser.hpp"
+
 #include <iostream>
-#include "FormatParser.hpp"
 
 /**

src/Parser/TremoloParser.cpp

@@ -49 +49 @@
   knownKeys["GrpTypeNo"] = TremoloKey::GrpTypeNo;
   knownKeys["torsion"] = TremoloKey::torsion;
+
+  // default behavior: use all possible keys on output
+  for (std::map<std::string, TremoloKey::atomDataKey>::iterator iter = knownKeys.begin(); iter != knownKeys.end(); ++iter)
+    usedFields.push_back(iter->first);
 }
 
@@ -193 +197 @@
 
   lineStream << line.substr(offset);
+  usedFields.clear();
   while (lineStream.good()) {
     lineStream >> keyword;