Changeset 776b64 for src/molecule.hpp

Timestamp:

Oct 27, 2009, 4:11:22 PM (15 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/molecule.hpp (modified) (4 diffs)

src/molecule.hpp

@@ -99 +99 @@
     char name[MAXSTRINGSIZE];         //!< arbitrary name
     int IndexNr;        //!< index of molecule in a MoleculeListClass
-    class Tesselation *TesselStruct;
 
   molecule(periodentafel *teil);
@@ -105 +104 @@
 
   // re-definition of virtual functions from PointCloud
-  Vector *GetCenter(ofstream *out);
-  TesselPoint *GetPoint();
-  TesselPoint *GetTerminalPoint();
-  void GoToNext();
-  void GoToPrevious();
-  void GoToFirst();
-  void GoToLast();
-  bool IsEmpty();
-  bool IsEnd();
+  Vector *GetCenter(ofstream *out) const ;
+  TesselPoint *GetPoint() const ;
+  TesselPoint *GetTerminalPoint() const ;
+  void GoToNext() const ;
+  void GoToPrevious() const ;
+  void GoToFirst() const ;
+  void GoToLast() const ;
+  bool IsEmpty() const ;
+  bool IsEnd() const ;
 
   // templates for allowing global manipulation of all vectors
@@ -217 +216 @@
   void Mirror(const Vector *x);
   void Align(Vector *n);
-  void Scale(double **factor);
+  void Scale(const double ** const factor);
   void DeterminePeriodicCenter(Vector &center);
   Vector * DetermineCenterOfGravity(ofstream *out);
-  Vector * DetermineCenterOfAll(ofstream *out);
+  Vector * DetermineCenterOfAll(ofstream *out) const;
   void SetNameFromFilename(const char *filename);
   void SetBoxDimension(Vector *dim);
@@ -298 +297 @@
   private:
   int last_atom;      //!< number given to last atom
-  atom *InternalPointer;  //!< internal pointer for PointCloud
+  mutable atom *InternalPointer;  //!< internal pointer for PointCloud
 };