Changeset 44f53e for src/Fragmentation
- Timestamp:
- Feb 22, 2012, 11:28:28 AM (13 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, 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:
- 8c6d18
- Parents:
- 98c428
- git-author:
- Frederik Heber <heber@…> (01/05/12 16:37:05)
- git-committer:
- Frederik Heber <heber@…> (02/22/12 11:28:28)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Fragmentation/MatrixContainer.cpp
r98c428 r44f53e 57 57 { 58 58 if (_container == NULL) { 59 LOG( 0, "Initialising indices with trivial mapping.");59 LOG(3, "INFO: Initialising indices with trivial mapping."); 60 60 Indices.resize(MatrixCounter + 1); 61 61 for(int i=MatrixCounter+1;i--;) { … … 78 78 } 79 79 } 80 LOG( 0, "Initialising indices from other MatrixContainer: " << output.str());80 LOG(3, "INFO: Initialising indices from other MatrixContainer: " << output.str()); 81 81 } 82 82 return true; … … 118 118 for(int k=skipcolumns;k--;) 119 119 line >> Header[MatrixNr]; 120 LOG( 0,line.str());120 LOG(3, "INFO: Header of Matrix " << MatrixNr << " :" << line.str()); 121 121 122 122 // scan header for number of columns … … 128 128 ColumnCounter[MatrixNr]++; 129 129 } 130 LOG( 0,line.str());131 LOG( 1, "ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << ".");130 LOG(3, "INFO: "+line.str()); 131 LOG(4, "INFO: ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << "."); 132 132 if (ColumnCounter[MatrixNr] == 0) { 133 133 ELOG(0, "ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << " from ostream."); … … 141 141 while (!input.eof()) { 142 142 input.getline(filename, 1023); 143 LOG( 0, "Comparing: " << strncmp(filename,"MeanForce",9));143 LOG(3, "INFO: Comparing: " << strncmp(filename,"MeanForce",9)); 144 144 RowCounter[MatrixNr]++; // then line was not last MeanForce 145 145 if (strncmp(filename,"MeanForce", 9) == 0) { … … 147 147 } 148 148 } 149 LOG( 1, "RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream.");149 LOG(4, "INFO: RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream."); 150 150 if (RowCounter[MatrixNr] == 0) { 151 ELOG(0, " RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream.");151 ELOG(0, "INFO: RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream."); 152 152 performCriticalExit(); 153 153 } … … 176 176 input.getline(dummy, 1023); // skip header 177 177 line.str(dummy); 178 LOG( 0, "Header: " << line.str());178 LOG(3, "INFO: Header: " << line.str()); 179 179 for(int k=skipcolumns;k--;) // skip columns in header too 180 180 line >> filename; … … 191 191 output << " " << std::setprecision(2) << Matrix[MatrixNr][j][k] << endl; 192 192 } 193 LOG( 1, output.str());193 LOG(3, output.str()); 194 194 } 195 195 … … 228 228 input.open(file.str().c_str(), ios::in); 229 229 if (input.bad()) { 230 LOG(0, endl <<"MatrixContainer::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?");230 ELOG(1, "MatrixContainer::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?"); 231 231 return false; 232 232 } … … 237 237 } 238 238 input.close(); 239 LOG( 0, "Determined " << MatrixCounter << " fragments.");240 241 LOG( 0, "Parsing through each fragment and retrieving " << prefix << suffix << ".");239 LOG(2, "INFO: Determined " << MatrixCounter << " fragments."); 240 241 LOG(1, "STATUS: Parsing through each fragment and retrieving " << prefix << suffix << "."); 242 242 Header.clear(); 243 243 Matrix.clear(); … … 254 254 file << name << FRAGMENTPREFIX << FragmentNumber << prefix << suffix; 255 255 std::ifstream input(file.str().c_str()); 256 LOG( 1, "INFO: Opening " << file.str() << " ... ");256 LOG(2, "INFO: Opening " << file.str() << " ... "); 257 257 if (!ParseMatrix(input, skiplines, skipcolumns, i)) { 258 258 input.close(); … … 430 430 char *FragmentNumber = NULL; 431 431 432 LOG( 0, "Writing fragment files.");432 LOG(1, "STATUS: Writing fragment files."); 433 433 for(int i=0;i<MatrixCounter;i++) { 434 434 stringstream line; … … 464 464 stringstream line; 465 465 466 LOG( 0, "Writing matrix values of " << suffix << ".");466 LOG(1, "STATUS: Writing matrix values of " << suffix << "."); 467 467 line << name << prefix << suffix; 468 468 output.open(line.str().c_str(), ios::out); … … 513 513 { 514 514 for (int i=0;i<=m.MatrixCounter;++i) { 515 ost << " Printing matrix " << i << ":" << std::endl;515 ost << "Matrix " << i << " in MatrixContainer:" << std::endl; 516 516 for (int j=0;j<=m.RowCounter[i];++j) { 517 517 for (int k=0;k<m.ColumnCounter[i];++k) {
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