Changeset 111f4a

Timestamp:

Mar 1, 2011, 1:17:08 PM (14 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:

cff66c

Parents:

0ec7fe

git-author:

Frederik Heber <heber@…> (02/28/11 15:14:28)

git-committer:

Frederik Heber <heber@…> (03/01/11 13:17:08)

Message:

Const-ness and cosmetic fixes to class BondGraph.

• made CreateAdjacency and connected functions const members.

Location:

src

Files:

• bondgraph.cpp (modified) (2 diffs)
• bondgraph.hpp (modified) (7 diffs)

src/bondgraph.cpp

@@ -52 +52 @@
 }
 
-bool BondGraph::LoadBondLengthTable(std::istream &input)
+bool BondGraph::LoadBondLengthTable(
+    std::istream &input)
 {
   Info FunctionInfo(__func__);
@@ -160 +161 @@
 }
 
-void BondGraph::CreateAdjacency(LinkedCell &LC)
+void BondGraph::CreateAdjacency(LinkedCell &LC) const
 {
   atom *Walker = NULL;

src/bondgraph.hpp

@@ -135 +135 @@
             class iterator_type,
             class const_iterator_type>
-  void CreateAdjacency(AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set)
+  void CreateAdjacency(
+      AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
   {
     LOG(1, "STATUS: Removing all present bonds.");
@@ -259 +260 @@
    * \param &LC Linked Cell Container with all atoms
    */
-  void CreateAdjacency(LinkedCell &LC);
+  void CreateAdjacency(LinkedCell &LC) const;
 
   /** Removes all bonds within the given set of iterable atoms.
@@ -268 +269 @@
             class iterator_type,
             class const_iterator_type>
-  void cleanAdjacencyList(AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set)
+  void cleanAdjacencyList(
+      AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
   {
     // remove every bond from the list
@@ -296 +298 @@
             class iterator_type,
             class const_iterator_type>
-  int CorrectBondDegree(AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
+  int CorrectBondDegree(
+      AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
   {
     // reset
@@ -317 +320 @@
 
   /** Returns bond criterion for given pair based on a bond length matrix.
-   * The matrix should be contained in \a this BondGraph and contain an element-
-   * to-element length.
+   * This calls either the covalent or the bond matrix criterion.
    * \param *Walker first BondedParticle
    * \param *OtherWalker second BondedParticle
@@ -364 +366 @@
             class iterator_type,
             class const_iterator_type>
-  void resetBondDegree(AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
+  void resetBondDegree(
+      AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
   {
     // reset bond degrees
@@ -384 +387 @@
             class iterator_type,
             class const_iterator_type>
-  int calculateBondDegree(AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
+  int calculateBondDegree(
+      AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
   {
     //DoLog(1) && (Log() << Verbose(1) << "Correcting Bond degree of each bond ... " << endl);