Changeset e138de for src/analysis_correlation.hpp

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/analysis_correlation.hpp (modified) (5 diffs)

src/analysis_correlation.hpp

@@ -45 +45 @@
 /********************************************** declarations *******************************/
 
-PairCorrelationMap *PairCorrelation( ofstream * const out, MoleculeListClass * const &molecules, const element * const type1, const element * const  type2 );
-CorrelationToPointMap *CorrelationToPoint( ofstream * const out, MoleculeListClass * const &molecules, const element * const type, const Vector *point );
-CorrelationToSurfaceMap *CorrelationToSurface( ofstream * const out, MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC );
-PairCorrelationMap *PeriodicPairCorrelation( ofstream * const out, MoleculeListClass * const &molecules, const element * const type1, const element * const  type2, const int ranges[NDIM] );
-CorrelationToPointMap *PeriodicCorrelationToPoint( ofstream * const out, MoleculeListClass * const &molecules, const element * const type, const Vector *point, const int ranges[NDIM] );
-CorrelationToSurfaceMap *PeriodicCorrelationToSurface( ofstream * const out, MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] );
+PairCorrelationMap *PairCorrelation(MoleculeListClass * const &molecules, const element * const type1, const element * const  type2 );
+CorrelationToPointMap *CorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point );
+CorrelationToSurfaceMap *CorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC );
+PairCorrelationMap *PeriodicPairCorrelation(MoleculeListClass * const &molecules, const element * const type1, const element * const  type2, const int ranges[NDIM] );
+CorrelationToPointMap *PeriodicCorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point, const int ranges[NDIM] );
+CorrelationToSurfaceMap *PeriodicCorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] );
 double GetBin ( const double value, const double BinWidth, const double BinStart );
 void OutputCorrelation( ofstream * const file, const BinPairMap * const map );
@@ -71 +71 @@
 
   if (map == NULL) {
-    cerr << "Nothing to min/max, map is NULL!" << endl;
+    eLog() << Verbose(0) << "Nothing to min/max, map is NULL!" << endl;
     return;
   }
@@ -91 +91 @@
  * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater.
  * Also note that the range is given inclusive, i.e. [ BinStart, BinEnd ].
- * \param *out output stream for debugging
  * \param *map map of doubles to count
  * \param BinWidth desired width of the binds
@@ -98 +97 @@
  * \return Map of doubles (the bins) with counts as values
  */
-template <typename T> BinPairMap *BinData ( ofstream *out,  T *map, const double BinWidth, const double BinStart, const double BinEnd )
+template <typename T> BinPairMap *BinData ( T *map, const double BinWidth, const double BinStart, const double BinEnd )
 {
   BinPairMap *outmap = new BinPairMap;
@@ -107 +106 @@
 
   if (map == NULL) {
-    cerr << "Nothing to bin, is NULL!" << endl;
+    eLog() << Verbose(0) << "Nothing to bin, is NULL!" << endl;
     return outmap;
   }