Changeset e138de for src/analyzer.cpp

Timestamp:

Nov 4, 2009, 7:56:04 PM (16 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:

1614174, e5ad5c

Parents:

7326b2

Message:

Huge change from ofstream * (const) out --> Log().

• first shift was done via regular expressions
• then via error messages from the code
• note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
• make check runs fine
• MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

Signed-off-by: Frederik Heber <heber@…>

File:

• src/analyzer.cpp (modified) (6 diffs)

src/analyzer.cpp

@@ -61 +61 @@
   int counter = 0;
 
-  cout << "ANOVA Analyzer" << endl;
-  cout << "==============" << endl;
+  Log() << Verbose(0) << "ANOVA Analyzer" << endl;
+  Log() << Verbose(0) << "==============" << endl;
 
   // Get the command line options
   if (argc < 4) {
-    cout << "Usage: " << argv[0] << " <inputdir> <prefix> <outputdir> [elementsdb]" << endl;
-    cout << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl;
-    cout << "<prefix>\tprefix of energy and forces file." << endl;
-    cout << "<outputdir>\tcreated plotfiles and datafiles are placed into this directory " << endl;
-    cout << "[elementsdb]\tpath to elements database, needed for shieldings." << endl;
+    Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> <outputdir> [elementsdb]" << endl;
+    Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl;
+    Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl;
+    Log() << Verbose(0) << "<outputdir>\tcreated plotfiles and datafiles are placed into this directory " << endl;
+    Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl;
     return 1;
   } else {
@@ -79 +79 @@
 
   if (argc > 4) {
-    cout << "Loading periodentafel." << endl;
+    Log() << Verbose(0) << "Loading periodentafel." << endl;
     periode = Malloc<periodentafel>(1, "main - periode");
     periode->LoadPeriodentafel(argv[4]);
@@ -94 +94 @@
   if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX,0,0)) {
     NoHCorrection = true;
-    cout << "No HCorrection file found, skipping these." << endl;
+    Log() << Verbose(0) << "No HCorrection file found, skipping these." << endl;
   }
   
@@ -100 +100 @@
   if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix,0,0)) {
     NoHessian = true;
-    cout << "No Hessian file found, skipping these." << endl;
+    Log() << Verbose(0) << "No Hessian file found, skipping these." << endl;
   }
   if (!Time.ParseFragmentMatrix(argv[1], dir, TimeSuffix, 10,1)) {
     NoTime = true;
-    cout << "No speed file found, skipping these." << endl;
+    Log() << Verbose(0) << "No speed file found, skipping these." << endl;
   }
   if (periode != NULL) { // also look for PAS values
@@ -246 +246 @@
   // +++++++++++++++ ANALYZING ++++++++++++++++++++++++++++++
 
-  cout << "Analyzing ..." << endl;
+  Log() << Verbose(0) << "Analyzing ..." << endl;
 
   // ======================================= Creating the data files ==============================================================
@@ -557 +557 @@
   delete(periode);
   Free(&dir);
-  cout << "done." << endl;
+  Log() << Verbose(0) << "done." << endl;
   return 0;
 };