Changeset 89a31d

Timestamp:

Dec 28, 2011, 3:24:59 PM (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, 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:

f9b967

Parents:

f23303

git-author:

Frederik Heber <heber@…> (12/22/11 13:39:23)

git-committer:

Frederik Heber <heber@…> (12/28/11 15:24:59)

Message:

Enhanced verbosity of FormatParser< tremolo >::readAtomDataLine().

File:

• src/Parser/TremoloParser.cpp (modified) (4 diffs)

src/Parser/TremoloParser.cpp

@@ -388 +388 @@
   stringstream lineStream;
   atom* newAtom = World::getInstance().createAtom();
-  TremoloAtomInfoContainer *atomInfo = NULL;
-  additionalAtomData[newAtom->getId()] = TremoloAtomInfoContainer(); // fill with default values
-  atomInfo = &additionalAtomData[newAtom->getId()];
+  const atomId_t atomid = newAtom->getId();
+  additionalAtomData[atomid] = TremoloAtomInfoContainer(); // fill with default values
+  TremoloAtomInfoContainer *atomInfo = &additionalAtomData[atomid];
   TremoloKey::atomDataKey currentField;
   ConvertTo<double> toDouble;
@@ -446 +446 @@
         ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for "+keyName+"!");
         LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-        atomIdMap[toInt(*tok_iter)] = newAtom->getId();
+        atomIdMap[toInt(*tok_iter)] = atomid;
         tok_iter++;
         break;
@@ -457 +457 @@
         }
         readNeighbors(&lineStream,
-            atoi(it->substr(it->find("=") + 1, 1).c_str()), newAtom->getId());
+            atoi(it->substr(it->find("=") + 1, 1).c_str()), atomid);
         break;
       default :
@@ -467 +467 @@
     }
   }
-  if (newmol != NULL) {
-    //LOG(0, "New Atom: " << *newAtom << " with type " << newAtom->getType()->getName());
+  LOG(3, "INFO: Parsed atom " << atomid << ".");
+  if (newmol != NULL)
     newmol->AddAtom(newAtom);
-  }
 }