Changeset 47d041 for src/Fragmentation/KeySetsContainer.cpp
- Timestamp:
- Nov 3, 2011, 7:44:01 PM (14 years ago)
- 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:
- 41a467
- Parents:
- 50e4e5
- git-author:
- Frederik Heber <heber@…> (10/27/11 11:53:58)
- git-committer:
- Frederik Heber <heber@…> (11/03/11 19:44:01)
- File:
-
- 1 edited
-
src/Fragmentation/KeySetsContainer.cpp (modified) (7 diffs)
Legend:
- Unmodified
- Added
- Removed
-
src/Fragmentation/KeySetsContainer.cpp
r50e4e5 r47d041 64 64 65 65 FragmentCounter = FCounter; 66 DoLog(0) && (Log() << Verbose(0) << "Parsing key sets." << endl);66 LOG(0, "Parsing key sets."); 67 67 KeySets.resize(FragmentCounter); 68 68 file << name << FRAGMENTPREFIX << KEYSETFILE; 69 69 input.open(file.str().c_str(), ios::in); 70 70 if (input.fail()) { 71 DoLog(0) && (Log() << Verbose(0) << endl << "KeySetsContainer::ParseKeySets: Unable to open " << file.str() << ", is the directory correct?" << endl);71 LOG(0, endl << "KeySetsContainer::ParseKeySets: Unable to open " << file.str() << ", is the directory correct?"); 72 72 return false; 73 73 } … … 82 82 KeySets[i][j] = -1; 83 83 FragmentNumber = FixedDigitNumber(FragmentCounter, i); 84 //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << AtomCounter[i] << "]:"; 84 //std::stringstream output; 85 //output << FRAGMENTPREFIX << FragmentNumber << "[" << AtomCounter[i] << "]:"; 85 86 delete[](FragmentNumber); 86 87 input.getline(filename, 1023); … … 88 89 for(int j=0;(j<AtomCounter[i]) && (!line.eof());j++) { 89 90 line >> KeySets[i][j]; 90 // Log() << Verbose(0)<< " " << KeySets[i][j];91 //output << " " << KeySets[i][j]; 91 92 } 92 //L og() << Verbose(0) << endl;93 //LOG(0, output.str()); 93 94 } 94 95 input.close(); … … 103 104 int Counter; 104 105 105 DoLog(0) && (Log() << Verbose(0) << "Creating Fragment terms." << endl);106 LOG(0, "Creating Fragment terms."); 106 107 // scan through all to determine maximum order 107 108 Order=0; … … 114 115 Order = Counter; 115 116 } 116 DoLog(0) && (Log() << Verbose(0) << "Found Order is " << Order << "." << endl);117 LOG(0, "Found Order is " << Order << "."); 117 118 118 119 // scan through all to determine fragments per order … … 128 129 } 129 130 for(int i=0;i<Order;i++) 130 DoLog(0) && (Log() << Verbose(0) << "Found No. of Fragments of Order " << i+1 << " is " << FragmentsPerOrder[i] << "." << endl);131 LOG(0, "Found No. of Fragments of Order " << i+1 << " is " << FragmentsPerOrder[i] << "."); 131 132 132 133 // scan through all to gather indices to each order set … … 144 145 FragmentsPerOrder[Counter-1]++; 145 146 } 146 DoLog(0) && (Log() << Verbose(0) << "Printing OrderSet." << endl); 147 std::stringstream output; 148 output << "Printing OrderSet: " << std::endl; 147 149 for(int i=0;i<Order;i++) { 148 150 for (int j=0;j<FragmentsPerOrder[i];j++) { 149 DoLog(0) && (Log() << Verbose(0) << " " << OrderSet[i][j]);151 output << " " << OrderSet[i][j]; 150 152 } 151 DoLog(0) && (Log() << Verbose(0) << endl); 152 } 153 DoLog(0) && (Log() << Verbose(0) << endl); 154 153 output << std::endl; 154 } 155 LOG(0, output.str()); 155 156 156 157 return true;
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