Changeset 776b64 for src/analysis_correlation.hpp

Timestamp:

Oct 27, 2009, 4:11:22 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:

fb73b8

Parents:

ad37ab

Message:

Huge refactoring to make const what is const (ticket #38), continued.

• too many changes because of too many cross-references to be able to list them up here.
• NOTE that "make check" runs fine and did catch several error.
• note that we had to use const_iterator several times when the map, ... was declared const.
• at times we changed an allocated LinkedCell LCList(...) into

const LinkedCell *LCList;
LCList = new LinkedCell(...);

• also mutable (see ticket #5) was used, e.g. for molecule::InternalPointer (PointCloud changes are allowed, because they are just accounting).

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

File:

• src/analysis_correlation.hpp (modified) (3 diffs)

src/analysis_correlation.hpp

@@ -39 +39 @@
 
 typedef multimap<double, pair<atom *, atom *> > PairCorrelationMap;
-typedef multimap<double, pair<atom *, Vector *> > CorrelationToPointMap;
+typedef multimap<double, pair<atom *, const Vector *> > CorrelationToPointMap;
 typedef multimap<double, pair<atom *, BoundaryTriangleSet *> > CorrelationToSurfaceMap;
 typedef map<double, int> BinPairMap;
@@ -45 +45 @@
 /********************************************** declarations *******************************/
 
-PairCorrelationMap *PairCorrelation( ofstream *out, molecule *mol, element *type1, element *type2 );
-CorrelationToPointMap *CorrelationToPoint( ofstream *out, molecule *mol, element *type, Vector *point );
-CorrelationToSurfaceMap *CorrelationToSurface( ofstream *out, molecule *mol, element *type, Tesselation *Surface, LinkedCell *LC );
-double GetBin ( double value, double BinWidth, double BinStart );
-void OutputCorrelation( ofstream *file, BinPairMap *map );
-void OutputPairCorrelation( ofstream *file, BinPairMap *map );
-void OutputCorrelationToPoint( ofstream *file, BinPairMap *map );
-void OutputCorrelationToSurface( ofstream *file, BinPairMap *map );
+PairCorrelationMap *PairCorrelation( const ofstream *out, const molecule * const mol, const element * const type1, const element * const  type2 );
+CorrelationToPointMap *CorrelationToPoint( const ofstream *out, const molecule * const mol, const element * const type, const Vector *point );
+CorrelationToSurfaceMap *CorrelationToSurface( ofstream *out, const molecule * const mol, const element * const type, const Tesselation * const Surface, const LinkedCell *LC );
+double GetBin ( const double value, const double BinWidth, const double BinStart );
+void OutputCorrelation( ofstream *file, const BinPairMap * const map );
+void OutputPairCorrelation( ofstream *file, const BinPairMap * const map );
+void OutputCorrelationToPoint( ofstream *file, const BinPairMap * const map );
+void OutputCorrelationToSurface( ofstream *file, const BinPairMap * const map );
 
 
@@ -95 +95 @@
  * \return Map of doubles (the bins) with counts as values
  */
-template <typename T> BinPairMap *BinData ( ofstream *out,  T *map, double BinWidth, double BinStart, double BinEnd )
+template <typename T> BinPairMap *BinData ( ofstream *out,  T *map, const double BinWidth, const double BinStart, const double BinEnd )
 {
   BinPairMap *outmap = new BinPairMap;