Changeset 776b64 for src/molecule_pointcloud.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, 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:

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/molecule_pointcloud.cpp (modified) (9 diffs)

src/molecule_pointcloud.cpp

@@ -18 +18 @@
  * \return pointer to allocated with central coordinates
  */
-Vector *molecule::GetCenter(ofstream *out)
+Vector *molecule::GetCenter(ofstream *out) const
 {
   Vector *center = DetermineCenterOfAll(out);
@@ -27 +27 @@
  * \return pointer to atom or NULL if none present
  */
-TesselPoint *molecule::GetPoint()
+TesselPoint *molecule::GetPoint() const
 {
   if ((InternalPointer != start) && (InternalPointer != end))
@@ -38 +38 @@
  * \return pointer to end marker
  */
-TesselPoint *molecule::GetTerminalPoint()
+TesselPoint *molecule::GetTerminalPoint() const
 {
   return end;
@@ -46 +46 @@
  * Stops at last one.
  */
-void molecule::GoToNext()
+void molecule::GoToNext() const
 {
   if (InternalPointer != end)
@@ -55 +55 @@
  * Stops at first one.
  */
-void molecule::GoToPrevious()
+void molecule::GoToPrevious() const
 {
   if (InternalPointer->previous != start)
@@ -63 +63 @@
 /** Goes to first atom.
  */
-void molecule::GoToFirst()
+void molecule::GoToFirst() const
 {
   InternalPointer = start->next;
@@ -70 +70 @@
 /** Goes to last atom.
  */
-void molecule::GoToLast()
+void molecule::GoToLast() const
 {
   InternalPointer = end->previous;
@@ -78 +78 @@
  * \return true - no atoms, false - not empty
  */
-bool molecule::IsEmpty()
+bool molecule::IsEmpty() const
 {
   return (start->next == end);
@@ -86 +86 @@
  * \return true - current atom is last one, false - is not last one
  */
-bool molecule::IsEnd()
+bool molecule::IsEnd() const
 {
   return (InternalPointer == end);