Changeset 776b64 for src/analysis_correlation.cpp

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.cpp (modified) (9 diffs)

src/analysis_correlation.cpp

@@ -24 +24 @@
  * \return Map of doubles with values the pair of the two atoms.
  */
-PairCorrelationMap *PairCorrelation( ofstream *out, molecule *mol, element *type1, element *type2 )
+PairCorrelationMap *PairCorrelation( const ofstream *out, const molecule * const mol, const element * const type1, const element * const type2 )
 {
   PairCorrelationMap *outmap = NULL;
@@ -61 +61 @@
  * \return Map of dobules with values as pairs of atom and the vector
  */
-CorrelationToPointMap *CorrelationToPoint( ofstream *out, molecule *mol, element *type, Vector *point )
+CorrelationToPointMap *CorrelationToPoint( const ofstream *out, const molecule * const mol, const element * const type, const Vector *point )
 {
   CorrelationToPointMap *outmap = NULL;
@@ -76 +76 @@
     if ((type == NULL) || (Walker->type == type)) {
       distance = Walker->node->Distance(point);
-      outmap->insert ( pair<double, pair<atom *, Vector*> >(distance, pair<atom *, Vector*> (Walker, point) ) );
+      outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
     }
   }
@@ -91 +91 @@
  * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
  */
-CorrelationToSurfaceMap *CorrelationToSurface( ofstream *out, molecule *mol, element *type, Tesselation *Surface, LinkedCell *LC )
+CorrelationToSurfaceMap *CorrelationToSurface( ofstream *out, const molecule * const mol, const element * const type, const Tesselation * const Surface, const LinkedCell *LC )
 {
 
@@ -124 +124 @@
  * \param BinStart first bin
  */
-double GetBin ( double value, double BinWidth, double BinStart )
+double GetBin ( const double value, const double BinWidth, const double BinStart )
 {
   double bin =(double) (floor((value - BinStart)/BinWidth));
@@ -135 +135 @@
  * \param *map map to write
  */
-void OutputCorrelation( ofstream *file, BinPairMap *map )
+void OutputCorrelation( ofstream *file, const BinPairMap * const map )
 {
   *file << "# BinStart\tCount" << endl;
-  for (BinPairMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+  for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << runner->second << endl;
   }
@@ -147 +147 @@
  * \param *map map to write
  */
-void OutputPairCorrelation( ofstream *file, PairCorrelationMap *map )
+void OutputPairCorrelation( ofstream *file, const PairCorrelationMap * const map )
 {
   *file << "# BinStart\tAtom1\tAtom2" << endl;
-  for (PairCorrelationMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+  for (PairCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
   }
@@ -159 +159 @@
  * \param *map map to write
  */
-void OutputCorrelationToPoint( ofstream *file, CorrelationToPointMap *map )
+void OutputCorrelationToPoint( ofstream *file, const CorrelationToPointMap * const map )
 {
   *file << "# BinStart\tAtom::x[i]-point.x[i]" << endl;
-  for (CorrelationToPointMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+  for (CorrelationToPointMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first;
     for (int i=0;i<NDIM;i++)
@@ -174 +174 @@
  * \param *map map to write
  */
-void OutputCorrelationToSurface( ofstream *file, CorrelationToSurfaceMap *map )
+void OutputCorrelationToSurface( ofstream *file, const CorrelationToSurfaceMap * const map )
 {
   *file << "# BinStart\tTriangle" << endl;
-  for (CorrelationToSurfaceMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+  for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << *(runner->second.second) << endl;
   }