Changeset ca8bea for src/Fragmentation/Graph.cpp

Timestamp:

Dec 3, 2012, 9:49:59 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:

dcbb5d

Parents:

de0af2

git-author:

Frederik Heber <heber@…> (09/20/12 12:37:12)

git-committer:

Frederik Heber <heber@…> (12/03/12 09:49:59)

Message:

ExportGraph_ToFiles performs now the storing of the generated Graph to files.

• FragmentMolecule now fills an internal graph.
• ExportGraph_ToFiles gets graph in cstor and writes the contained KeySets to file on call of operator().

File:

• src/Fragmentation/Graph.cpp (modified) (4 diffs)

src/Fragmentation/Graph.cpp

@@ -132 +132 @@
  * \return true - file written successfully, false - writing failed
  */
-bool Graph::StoreKeySetFile(std::string &path)
+bool Graph::StoreKeySetFile(std::string &path) const
 {
   bool status =  true;
@@ -141 +141 @@
   LOG(1, "INFO: Saving key sets of the total graph ... ");
   if(output.good()) {
-    for(Graph::iterator runner = begin(); runner != end(); runner++) {
-      for (KeySet::iterator sprinter = (*runner).first.begin();sprinter != (*runner).first.end(); sprinter++) {
+    for(Graph::const_iterator runner = begin(); runner != end(); runner++) {
+      for (KeySet::const_iterator sprinter = (*runner).first.begin();sprinter != (*runner).first.end(); sprinter++) {
         if (sprinter != (*runner).first.begin())
           output << "\t";
@@ -210 +210 @@
  * \return true - file written successfully, false - writing failed
  */
-bool Graph::StoreTEFactorsFile(char *path)
+bool Graph::StoreTEFactorsFile(char *path) const
 {
   ofstream output;
@@ -224 +224 @@
   LOG(1, "INFO: Saving TEFactors of the total graph ... ");
   if(output != NULL) {
-    for(Graph::iterator runner = begin(); runner != end(); runner++)
+    for(Graph::const_iterator runner = begin(); runner != end(); runner++)
       output << (*runner).second.second << endl;
     LOG(1, "INFO: done." << endl);