Changeset 9511c7 for src/Fragmentation/Fragmentation.cpp

Timestamp:

Dec 3, 2012, 9:49:30 AM (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, Candidate_v1.7.0, 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:

b9401e

Parents:

06f41f3

git-author:

Frederik Heber <heber@…> (09/19/12 14:03:25)

git-committer:

Frederik Heber <heber@…> (12/03/12 09:49:30)

Message:

CheckAgainstAdjacencyFile is now instantiated in FragmentationAction not in Fragmentation.

• CheckAgainstAdjacencyFile was changed to have the adjacency structure from the file for precisely this purpose.

File:

• src/Fragmentation/Fragmentation.cpp (modified) (2 diffs)

src/Fragmentation/Fragmentation.cpp

@@ -66 +66 @@
  *
  * \param _mol molecule for internal use (looking up atoms)
+ * \param _FileChecker instance contains adjacency parsed from elsewhere
  * \param _saturation whether to treat hydrogen special and saturate dangling bonds or not
  */
-Fragmentation::Fragmentation(molecule *_mol, const enum HydrogenSaturation _saturation) :
+Fragmentation::Fragmentation(molecule *_mol, CheckAgainstAdjacencyFile &_FileChecker, const enum HydrogenSaturation _saturation) :
   mol(_mol),
-  saturation(_saturation)
+  saturation(_saturation),
+  FileChecker(_FileChecker)
 {}
 
@@ -131 +133 @@
   // === compare it with adjacency file ===
   {
-    std::ifstream File;
-    std::string filename;
-    filename = prefix + ADJACENCYFILE;
-    File.open(filename.c_str(), ios::out);
-    LOG(1, "Looking at bond structure stored in adjacency file and comparing to present one ... ");
-
-    CheckAgainstAdjacencyFile FileChecker(File);
     const std::vector<atomId_t> globalids = getGlobalIdsFromLocalIds(*mol, atomids);
     FragmentationToDo = FragmentationToDo && FileChecker(globalids);