Changeset 47d041 for src/Fragmentation/datacreator.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, Candidate_v1.7.1, 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:
- 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/datacreator.cpp (modified) (14 diffs)
Legend:
- Unmodified
- Added
- Removed
-
src/Fragmentation/datacreator.cpp
r50e4e5 r47d041 51 51 output.open(name.str().c_str(), ios::out); 52 52 if (output == NULL) { 53 DoLog(0) && (Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl);53 LOG(0, "Unable to open " << name.str() << " for writing, is directory correct?"); 54 54 return false; 55 55 } … … 69 69 output.open(name.str().c_str(), ios::app); 70 70 if (output == NULL) { 71 DoLog(0) && (Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl);71 LOG(0, "Unable to open " << name.str() << " for writing, is directory correct?"); 72 72 return false; 73 73 } … … 89 89 filename << prefix << ".dat"; 90 90 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 91 DoLog(0) && (Log() << Verbose(0) << msg << endl);91 LOG(0, msg); 92 92 output << "# " << msg << ", created on " << datum; 93 93 output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl; … … 122 122 filename << prefix << ".dat"; 123 123 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 124 DoLog(0) && (Log() << Verbose(0) << msg << endl);124 LOG(0, msg); 125 125 output << "# " << msg << ", created on " << datum; 126 126 output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl; … … 159 159 filename << prefix << ".dat"; 160 160 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 161 DoLog(0) && (Log() << Verbose(0) << msg << endl);161 LOG(0, msg); 162 162 output << "# " << msg << ", created on " << datum; 163 163 output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl; … … 191 191 filename << prefix << ".dat"; 192 192 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 193 DoLog(0) && (Log() << Verbose(0) << msg << endl);193 LOG(0, msg); 194 194 output << "# " << msg << ", created on " << datum; 195 195 output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl; … … 224 224 filename << prefix << ".dat"; 225 225 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 226 DoLog(0) && (Log() << Verbose(0) << msg << endl);226 LOG(0, msg); 227 227 output << "# " << msg << ", created on " << datum; 228 228 output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl; 229 229 Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter], 0); 230 230 for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) { 231 //L og() << Verbose(0) << "Current order is " << BondOrder << "." << endl;231 //LOG(0, "Current order is " << BondOrder << "."); 232 232 Fragments.SumSubForces(Fragments, KeySets, BondOrder, -1.); 233 233 // errors per atom … … 270 270 filename << prefix << ".dat"; 271 271 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 272 DoLog(0) && (Log() << Verbose(0) << msg << endl);272 LOG(0, msg); 273 273 output << "# " << msg << ", created on " << datum; 274 274 output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl; 275 275 for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) { 276 //L og() << Verbose(0) << "Current order is " << BondOrder << "." << endl;276 //LOG(0, "Current order is " << BondOrder << "."); 277 277 Fragments.SumSubForces(Fragments, KeySets, BondOrder, 1.); 278 278 // errors per atom … … 307 307 filename << prefix << ".dat"; 308 308 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 309 DoLog(0) && (Log() << Verbose(0) << msg << endl);309 LOG(0, msg); 310 310 output << "# " << msg << ", created on " << datum; 311 311 output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl; 312 312 Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0); 313 313 for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) { 314 //L og() << Verbose(0) << "Current order is " << BondOrder << "." << endl;314 //LOG(0, "Current order is " << BondOrder << "."); 315 315 Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.); 316 316 // errors per atom … … 347 347 filename << prefix << ".dat"; 348 348 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 349 DoLog(0) && (Log() << Verbose(0) << msg << endl);349 LOG(0, msg); 350 350 output << "# " << msg << ", created on " << datum; 351 351 output << "# AtomNo\t"; … … 357 357 output << Fragments.RowCounter[ Fragments.MatrixCounter ] << "\t"; 358 358 for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) { 359 //L og() << Verbose(0) << "Current order is " << BondOrder << "." << endl;359 //LOG(0, "Current order is " << BondOrder << "."); 360 360 Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.); 361 361 // frobenius norm of errors per atom … … 389 389 filename << prefix << ".dat"; 390 390 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 391 DoLog(0) && (Log() << Verbose(0) << msg << endl);391 LOG(0, msg); 392 392 output << "# " << msg << ", created on " << datum; 393 393 output << "# AtomNo\t" << Fragments.Header[ Fragments.MatrixCounter ] << endl; 394 394 Fragments.SetLastMatrix(0., 0); 395 395 for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) { 396 //L og() << Verbose(0) << "Current order is " << BondOrder << "." << endl;396 //LOG(0, "Current order is " << BondOrder << "."); 397 397 Fragments.SumSubHessians(Fragments, KeySets, BondOrder, 1.); 398 398 // errors per atom … … 419 419 filename << prefix << ".dat"; 420 420 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 421 DoLog(0) && (Log() << Verbose(0) << msg << endl);421 LOG(0, msg); 422 422 output << "# " << msg << ", created on " << datum << endl; 423 423 output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl; … … 484 484 filename << prefix << ".dat"; 485 485 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 486 DoLog(0) && (Log() << Verbose(0) << msg << endl);486 LOG(0, msg); 487 487 output << "# " << msg << ", created on " << datum; 488 488 output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
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