Changeset 17c03f for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Dec 14, 2012, 5:39:41 PM (12 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:

e71325

Parents:

766767

git-author:

Frederik Heber <heber@…> (09/28/12 08:00:23)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:41)

Message:

Extracted parseKeySetFile from FragmentationResults, FragmentationChargeDensity, FragmentationAutomationAction.

• this removes the code duplication.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -59 +59 @@
 #include "Fragmentation/Automation/FragmentationResults.hpp"
 #include "Fragmentation/Automation/MPQCFragmentController.hpp"
+#include "Fragmentation/Automation/parseKeySetFile.hpp"
 #include "Fragmentation/Automation/VMGDebugGridFragmentController.hpp"
 #include "Fragmentation/Automation/VMGFragmentController.hpp"
@@ -75 +76 @@
 #include "Fragmentation/Summation/writeTable.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
-#include "Helpers/defs.hpp"
 #include "Jobs/MPQCJob.hpp"
 #include "Jobs/MPQCData.hpp"
@@ -251 +251 @@
     return false;
 
+  if (!Energy.InitialiseIndices()) return false;
+
+  if (!Force.ParseIndices(KeySetFilename.c_str())) return false;
+
   // initialise keysets
   KeySetsContainer KeySet;
+  parseKeySetFile(KeySet, KeySetFilename, FragmentCounter, NonHydrogenKeySets);
   KeySetsContainer ForceKeySet;
-  if (!Energy.InitialiseIndices()) return false;
-
-  if (!Force.ParseIndices(KeySetFilename.c_str())) return false;
-
-  {
-    // else needs keysets without hydrogens
-    std::stringstream filename;
-    filename << FRAGMENTPREFIX << KEYSETFILE;
-    if (!KeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false;
-  }
-
-  {
-    // forces need keysets including hydrogens
-    std::stringstream filename;
-    filename << FRAGMENTPREFIX << FORCESFILE;
-    if (!ForceKeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false;
-  }
+  parseKeySetFile(ForceKeySet, KeySetFilename, FragmentCounter, HydrogenKeySets);
 
   // combine all found data
@@ -412 +401 @@
   // append all fragments to a HomologyContainer
   HomologyContainer::container_t values;
+  const size_t FragmentCounter = results.Result_perIndexSet_Energy.size();
+  KeySetsContainer KeySet;
+  parseKeySetFile(KeySet, KeySetFilename, FragmentCounter, NonHydrogenKeySets);
   KeySetsContainer ForceKeySet;
-  {
-    // forces need keysets including hydrogens
-    std::stringstream filename;
-    filename << FRAGMENTPREFIX << FORCESFILE;
-#ifndef NDEBUG
-    bool status =
-#endif
-        ForceKeySet.ParseKeySets(KeySetFilename, filename.str(), results.Result_perIndexSet_Energy.size());
-    ASSERT( status,
-        "FragmentationResults::FragmentationResults() - ParseKeySets() of "
-        +toString(FORCESFILE)+" failed.");
-  }
+  parseKeySetFile(ForceKeySet, KeySetFilename, FragmentCounter, HydrogenKeySets);
+
   // convert KeySetContainer to IndexSetContainer
   IndexSetContainer::ptr container(new IndexSetContainer(ForceKeySet));