Changeset 0de7e8 for src

Timestamp:

Jun 1, 2010, 7:59:25 PM (15 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:

15b670

Parents:

acf800

Message:

FIX: Test Fragmentation is at MaxOrder was broken.

• BUGFIX: molecule::CheckAdjacencyFileAgainstMolecule() called AtomCount() all the time instead of storing in const integer.
• DOCUFIX: "done"/"failed" is now always indented by hand "\t" for better readability
• DOCUFIX: Improved wordiness of CreateFatherLookupTable(), CheckAdjacencyFileAgainstMolecule_CompareBonds(), molecule::CheckAdjacencyFileAgainstMolecule()
• TESTFIX: Molecules/2 created a dir sdt and movedf all BondFragment*conf* files thereto and counted, what for?
• TESTFIX: Molecules/3 actually made only one fragmentation call. I guess before old stuff was not cleaned up and thus worked. But we need present KeySet and OrderAtSite to recognize MaxOrder! Hence, we now call it twice, first expecting 0, then 2 as return code which marks the correct procedure.

Location:

src

Files:

• helpers.hpp (modified) (3 diffs)
• molecule_fragmentation.cpp (modified) (2 diffs)
• molecule_graph.cpp (modified) (5 diffs)

src/helpers.hpp

@@ -97 +97 @@
 
   if (LookupTable != NULL) {
-    DoLog(0) && (Log() << Verbose(0) << "Pointer for Lookup table is not NULL! Aborting ..." <<endl);
+    DoeLog(0) && (eLog() << Verbose(0) << "Pointer for Lookup table is not NULL! Aborting ..." <<endl);
     return false;
   }
@@ -110 +110 @@
   }
   if (count <= 0) {
-    DoLog(0) && (Log() << Verbose(0) << "Count of lookup list is 0 or less." << endl);
+    DoeLog(1) && (eLog() << Verbose(1) << "Count of lookup list is 0 or less." << endl);
     return false;
   }
@@ -129 +129 @@
         LookupTable[AtomNo] = Walker;
       } else {
-        DoLog(0) && (Log() << Verbose(0) << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl);
+        DoeLog(2) && (eLog() << Verbose(2) << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl);
         status = false;
         break;

src/molecule_fragmentation.cpp

@@ -120 +120 @@
     InputFile.close();
     InputFile.clear();
-    DoLog(1) && (Log() << Verbose(1) << "done." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "\t ... done." << endl);
   } else {
-    DoLog(1) && (Log() << Verbose(1) << "File " << filename << " not found." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "\t ... File " << filename << " not found." << endl);
     status = false;
   }
@@ -845 +845 @@
     SetAtomValueToIndexedArray( MaxArray, &atom::nr, &atom::MaxOrder );
 
-    DoLog(1) && (Log() << Verbose(1) << "done." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "\t ... done." << endl);
     status = true;
   } else {
-    DoLog(1) && (Log() << Verbose(1) << "failed to open file " << line.str() << "." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "\t ... failed to open file " << line.str() << "." << endl);
     status = false;
   }

src/molecule_graph.cpp

@@ -1089 +1089 @@
   filename << path << "/" << FRAGMENTPREFIX << ADJACENCYFILE;
   File.open(filename.str().c_str(), ios::out);
-  DoLog(1) && (Log() << Verbose(1) << "Looking at bond structure stored in adjacency file and comparing to present one ... ");
+  DoLog(1) && (Log() << Verbose(1) << "Looking at bond structure stored in adjacency file and comparing to present one ... " << endl);
   if (File == NULL)
     return false;
@@ -1125 +1125 @@
         NonMatchNumber++;
         status = false;
+        DoeLog(2) && (eLog() << Verbose(2) << id << " can not be found in list." << endl);
+      } else {
         //Log() << Verbose(0) << "[" << id << "]\t";
-      } else {
-        //Log() << Verbose(0) << id << "\t";
       }
     }
@@ -1152 +1152 @@
   int NonMatchNumber = 0; // will number of atoms with differing bond structure
   size_t CurrentBondsOfAtom = -1;
+  const int AtomCount = getAtomCount();
 
   if (!CheckAdjacencyFileAgainstMolecule_Init(path, File, CurrentBonds)) {
@@ -1168 +1169 @@
     CurrentBondsOfAtom = -1; // we count one too far due to line end
     // parse into structure
-    if ((AtomNr >= 0) && (AtomNr < getAtomCount())) {
+    if ((AtomNr >= 0) && (AtomNr < AtomCount)) {
       Walker = ListOfAtoms[AtomNr];
       while (!line.eof())
@@ -1174 +1175 @@
       // compare against present bonds
       CheckAdjacencyFileAgainstMolecule_CompareBonds(status, NonMatchNumber, Walker, CurrentBondsOfAtom, AtomNr, CurrentBonds, ListOfAtoms);
+    } else {
+      if (AtomNr != -1)
+        DoeLog(2) && (eLog() << Verbose(2) << AtomNr << " is not valid in the range of ids [" << 0 << "," << AtomCount << ")." << endl);
     }
   }