Changeset 4092c5

Timestamp:

Mar 1, 2011, 10:16:39 AM (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:

ce5f05

Parents:

b9772a

git-author:

Frederik Heber <heber@…> (02/21/11 17:54:26)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:39)

Message:

Changed BondGraph::...MinMaxDistance()'s parameters to const BondedParticle * const.

• this is preparatory for upcoming PointCloudAdaptor change.

Location:

src

Files:

• bondgraph.cpp (modified) (3 diffs)
• bondgraph.hpp (modified) (3 diffs)
• molecule.hpp (modified) (1 diff)
• molecule_graph.cpp (modified) (1 diff)

src/bondgraph.cpp

@@ -136 +136 @@
 
 
-void BondGraph::CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
+void BondGraph::CovalentMinMaxDistance(const BondedParticle * const Walker, const BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
 {
   MinDistance = OtherWalker->getType()->getCovalentRadius() + Walker->getType()->getCovalentRadius();
@@ -144 +144 @@
 };
 
-void BondGraph::BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
+void BondGraph::BondLengthMatrixMinMaxDistance(const BondedParticle * const Walker, const BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
 {
   ASSERT(BondLengthMatrix != NULL,
@@ -154 +154 @@
 };
 
-void BondGraph::getMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
+void BondGraph::getMinMaxDistance(const BondedParticle * const Walker, const BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem)
 {
   if (BondLengthMatrix == NULL) {// safety measure if no matrix has been parsed yet

src/bondgraph.hpp

@@ -78 +78 @@
    * \param IsAngstroem whether units are in angstroem or bohr radii
    */
-  void getMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
+  void getMinMaxDistance(const BondedParticle * const Walker, const BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
 
   /** Returns the maximum distance (e.g. necessary for LinkedCell).
@@ -97 +97 @@
    * \param IsAngstroem whether units are in angstroem or bohr radii
    */
-  void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
+  void BondLengthMatrixMinMaxDistance(const BondedParticle * const Walker, const BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
 
   /** Returns bond criterion for given pair based on covalent radius.
@@ -106 +106 @@
    * \param IsAngstroem whether units are in angstroem or bohr radii
    */
-  void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
+  void CovalentMinMaxDistance(const BondedParticle * const Walker, const BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
 
   //!> Matrix with bond lenth per two elements

src/molecule.hpp

@@ -208 +208 @@
   /// Initialising routines in fragmentation
   void CreateAdjacencyListFromDbondFile(ifstream *output);
-  void CreateAdjacencyList(double bonddistance, bool IsAngstroem, void (BondGraph::*minmaxdistance)(BondedParticle * const , BondedParticle * const , double &, double &, bool), BondGraph *BG);
+  void CreateAdjacencyList(double bonddistance, bool IsAngstroem, void (BondGraph::*minmaxdistance)(const BondedParticle * const , const BondedParticle * const , double &, double &, bool), BondGraph *BG = NULL);
   int CorrectBondDegree() const;
   void OutputBondsList() const;

src/molecule_graph.cpp

@@ -132 +132 @@
     double bonddistance,
     bool IsAngstroem,
-    void (BondGraph::*minmaxdistance)(BondedParticle * const , BondedParticle * const , double &, double &, bool),
+    void (BondGraph::*minmaxdistance)(const BondedParticle * const , const BondedParticle * const , double &, double &, bool),
     BondGraph *BG)
 {