Changeset b9772a


Ignore:
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:
4092c5
Parents:
4b5cf8
git-author:
Frederik Heber <heber@…> (02/24/11 14:10:59)
git-committer:
Frederik Heber <heber@…> (03/01/11 10:16:39)
Message:

Renamed function pointer in molecule::CreateAdjacencyList to minmaxdistance.

Location:
src
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • src/molecule.hpp

    r4b5cf8 rb9772a  
    208208  /// Initialising routines in fragmentation
    209209  void CreateAdjacencyListFromDbondFile(ifstream *output);
    210   void CreateAdjacencyList(double bonddistance, bool IsAngstroem, void(BondGraph::*f)(BondedParticle * const , BondedParticle * const , double &, double &, bool), BondGraph *BG = NULL);
     210  void CreateAdjacencyList(double bonddistance, bool IsAngstroem, void (BondGraph::*minmaxdistance)(BondedParticle * const , BondedParticle * const , double &, double &, bool), BondGraph *BG);
    211211  int CorrectBondDegree() const;
    212212  void OutputBondsList() const;
     
    242242  bool CreateFatherLookupTable(atom **&LookupTable, int count = 0);
    243243  void BreadthFirstSearchAdd(molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem);
     244
    244245  /// -# BOSSANOVA
    245246  void FragmentBOSSANOVA(Graph *&FragmentList, KeyStack &RootStack, int *MinimumRingSize);
  • src/molecule_graph.cpp

    r4b5cf8 rb9772a  
    129129 * \param *BG BondGraph with the member function above or NULL, if just standard covalent should be used.
    130130 */
    131 void molecule::CreateAdjacencyList(double bonddistance, bool IsAngstroem, void (BondGraph::*minmaxdistance)(BondedParticle * const , BondedParticle * const , double &, double &, bool), BondGraph *BG)
     131void molecule::CreateAdjacencyList(
     132    double bonddistance,
     133    bool IsAngstroem,
     134    void (BondGraph::*minmaxdistance)(BondedParticle * const , BondedParticle * const , double &, double &, bool),
     135    BondGraph *BG)
    132136{
    133137  atom *Walker = NULL;
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