Changeset 091838 for src/Actions/WorldAction/InputAction.cpp

Timestamp:

Oct 26, 2011, 12:31:00 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:

babcc1

Parents:

3a9091

git-author:

Frederik Heber <heber@…> (10/20/11 23:48:40)

git-committer:

Frederik Heber <heber@…> (10/26/11 12:31:00)

Message:

FormatParserStorage now explicitly needs to know which formats to store automatically.

• new functions FormatParserStorage::setOutputFormat() for giving this info.
• FormatParserStorage::SaveAll() only calls setOstream if the format is desired.
• FIX: FormatParser_common::FormatParser_common() forget to initialize saveStream.
• FormatParser_common::update() only stores when saveStream is not NULL, i.e. set.
• SetOutputFormatsAction now uses add and setOutputFormat().
• InputAction also adds the format of the input file.

Note that this is needed to allow various output formats for BondFragments in
Fragmentation without these formats eventually also being used for the writing
of the main input file.

File:

• src/Actions/WorldAction/InputAction.cpp (modified) (4 diffs)

src/Actions/WorldAction/InputAction.cpp

@@ -44 +44 @@
 //  molecule *mol = NULL;
   boost::filesystem::ifstream test;
+  FormatParserStorage &parsers = FormatParserStorage::getInstance();
 
   // obtain information
@@ -62 +63 @@
 #endif
     DoLog(1) && (Log() << Verbose(1) << "Setting config file name prefix to " << FilenamePrefix << "." << endl);
-    FormatParserStorage::getInstance().SetOutputPrefixForAll(FilenamePrefix);
+    parsers.SetOutputPrefixForAll(FilenamePrefix);
   } else {
     DoeLog(1) && (eLog() << Verbose(1) << "Input file does not have a suffix, cannot recognize format." << endl);
@@ -72 +73 @@
     DoLog(1) && (Log() << Verbose(1) << "Specified config file " << params.filename << " not found." << endl);
     // DONT FAIL: it's just empty and we use the name. // return Action::failure;
+    // nonetheless, add to output formats
+    parsers.setOutputFormat( parsers.getTypeFromSuffix(FilenameSuffix) );
   } else {
     DoLog(1) && (Log() << Verbose(1) << "Specified config file found, parsing ... ");
@@ -77 +80 @@
     // parse the file
     test.open(params.filename);
-    FormatParserStorage::getInstance().load(test, FilenameSuffix);
+    parsers.load(test, FilenameSuffix);
+    parsers.setOutputFormat( parsers.getTypeFromSuffix(FilenameSuffix) );
     test.close();