Changeset 335011 for src

Timestamp:

Mar 18, 2013, 1:32:16 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:

15463a

Parents:

3b0cfc

git-author:

Frederik Heber <heber@…> (02/26/13 15:28:40)

git-committer:

Frederik Heber <heber@…> (03/18/13 13:32:16)

Message:

VERBOSE: Trimmed down verbosity when creating a bond graph and on dissection.

• with default verbosity now not every added bond is given in BondGraph.
• also new molecules are not printed in DepthFirstSearchAnalysis.

Location:

src

Files:

• Actions/GraphAction/SubgraphDissectionAction.cpp (modified) (1 diff)
• Graph/BondGraph.hpp (modified) (4 diffs)
• Graph/DepthFirstSearchAnalysis.cpp (modified) (1 diff)

src/Actions/GraphAction/SubgraphDissectionAction.cpp

@@ -95 +95 @@
   DFS();
   DFS.UpdateMoleculeStructure();
-  if (!World::getInstance().numMolecules()) {
+  if (World::getInstance().numMolecules() == 0) {
     //World::getInstance().destroyMolecule(mol);
     ELOG(1, "There are no molecules.");

src/Graph/BondGraph.hpp

@@ -225 +225 @@
                   "BondGraph::CreateAdjacency() - TesselPoint "
                   +(*neighboriter)->getName()+" that was not an atom retrieved from LinkedList");
-              LOG(3, "INFO: Current other atom is " << *OtherWalker << ".");
+              LOG(4, "INFO: Current other atom is " << *OtherWalker << ".");
 
               const range<double> MinMaxDistanceSquared(
@@ -233 +233 @@
               const bool status = MinMaxDistanceSquared.isInRange(distance);
               if (status) { // create bond if distance is smaller
-                LOG(1, "ACCEPT: Adding Bond between " << *Walker << " and " << *OtherWalker << " in distance " << sqrt(distance) << ".");
+                LOG(2, "ACCEPT: Adding Bond between " << *Walker << " and " << *OtherWalker << " in distance " << sqrt(distance) << ".");
                 // directly use iter to avoid const_cast'ing Walker, too
                 //const bond::ptr Binder =
@@ -239 +239 @@
                 ++BondCount;
               } else {
-                LOG(2, "REJECT: Squared distance "
+                LOG(3, "REJECT: Squared distance "
                     << distance << " is out of squared covalent bounds "
                     << MinMaxDistanceSquared << ".");
@@ -257 +257 @@
 
       // output bonds for debugging (if bond chain list was correctly installed)
-      LOG(2, "STATUS: Printing list of created bonds.");
-      std::stringstream output;
-      for(const_iterator_type AtomRunner = Set.begin(); AtomRunner != Set.end(); ++AtomRunner) {
-        (*AtomRunner)->OutputBondOfAtom(output);
-        output << std::endl << "\t\t";
+      LOG(3, "STATUS: Printing list of created bonds.");
+      if (DoLog(3)) {
+        std::stringstream output;
+        for(const_iterator_type AtomRunner = Set.begin(); AtomRunner != Set.end(); ++AtomRunner) {
+          (*AtomRunner)->OutputBondOfAtom(output);
+          output << std::endl << "\t\t";
+        }
+        LOG(3, output.str());
       }
-      LOG(2, output.str());
     } else {
       LOG(1, "REJECT: AtomCount is " << counter << ", thus no bonds, no connections.");

src/Graph/DepthFirstSearchAnalysis.cpp

@@ -440 +440 @@
       iter != ListOfConnectedSubgraphs.end();
       ++iter) {
-    LOG(0, "STATUS: Creating new molecule:");
-    std::stringstream output;
     newmol = (*iter).getMolecule();
-    newmol->Output(&output);
-    std::stringstream outstream(output.str());
-    std::string line;
-    while (getline(outstream, line)) {
-      LOG(0, "\t"+line);
+    if (DoLog(2)) {
+      LOG(2, "STATUS: Creating new molecule:");
+      std::stringstream output;
+      newmol->Output(&output);
+      std::stringstream outstream(output.str());
+      std::string line;
+      while (getline(outstream, line)) {
+        LOG(2, "\t"+line);
+      }
     }
   }