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
        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
      
      
        
          | Last change
 on this file since 8bb475f was             d067d45, checked in by Frederik Heber <heber@…>, 16 years ago | 
        
          | 
Merge branch 'MultipleMolecules'
 
Conflicts:
 
molecuilder/src/analyzer.cppmolecuilder/src/atom.cpp
 molecuilder/src/boundary.cpp
 molecuilder/src/boundary.hpp
 molecuilder/src/builder.cpp
 molecuilder/src/config.cpp
 molecuilder/src/datacreator.hpp
 molecuilder/src/helpers.cpp
 molecuilder/src/joiner.cpp
 molecuilder/src/moleculelist.cpp
 molecuilder/src/molecules.cpp
 molecuilder/src/molecules.hpp
 molecuilder/src/parser.cpp
 molecuilder/src/parser.hpp
 molecuilder/src/vector.cpp
 molecuilder/src/verbose.cpp
 
 
merges:
 analyzer.cpp: all from HEAD, Hessian stuff
atom.cpp: ostream & operator << (ostream &ost, const atom &a), 2nd param is const
boundary.cpp: DoSingleStepOutput, VRMLSUffix, HULLEPSILON, Get_center_of_sphere(), Find_next_suitable_point_via_Angle_of_Sphere() and all of tesselation stuff from MultipleMolecules; DoRaster3DOutput, ~BoundaryLineSet(), ~Tesselation() from HEAD; write_raster3d_file with some changes from MultipleMolecules
boundary.hpp: all from MultipleMolecules
builder.cpp: all in ParseCommandLineOptions() from MultipleMolecules
config.cpp: all from HEAD, is stuff from ThermoStat and ConstrainedMD
datacreator.hpp: all from HEAD, Hessian stuff
helpers.cpp: all from HEAD, ReAlloc() differed just by indentation
moleculelist.cpp: all from MultipleMolecules, has to do with introduced molecule centers
molecules.cpp: all from HEAD, was ConstrainedMD stuff
molecules.hpp: ConstrainedMD and VerletForceIntegration from HEAD, moleculelist stuff from MultipleMolecules
parser.cpp: all from HEAD, ColumnCounter is *ColumnCounter there
parser.hpp: all from HEAD
vector.cpp: completely from MultipleMolecules (more lines)
verbose.cpp: all from HEAD
 
compilation fixes:
 | 
        
          | 
              
Property                 mode
 set to                 100755 | 
        
          | File size:
            883 bytes | 
      
      
| Line |  | 
|---|
| 1 | /** \file graph.cpp | 
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| 2 | * | 
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| 3 | * Function implementations for the class graph. | 
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| 4 | * | 
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| 5 | */ | 
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| 6 |  | 
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| 7 | using namespace std; | 
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| 8 |  | 
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| 9 | #include "graph.hpp" | 
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| 10 |  | 
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| 11 | /***************************************** Implementations for graph classes ********************************/ | 
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| 12 |  | 
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| 13 | /** Constructor of class Graph. | 
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| 14 | */ | 
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| 15 | Graph::Graph() | 
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| 16 | { | 
|---|
| 17 | }; | 
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| 18 |  | 
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| 19 | /** Destructor of class Graph. | 
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| 20 | * Destructor does release memory for nodes and edges contained in its lists as well. | 
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| 21 | */ | 
|---|
| 22 | Graph::~Graph() | 
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| 23 | { | 
|---|
| 24 | }; | 
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| 25 |  | 
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| 26 | /** Constructor of class SubGraph. | 
|---|
| 27 | */ | 
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| 28 | SubGraph::SubGraph() | 
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| 29 | { | 
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| 30 | }; | 
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| 31 |  | 
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| 32 | /** Destructor of class SubGraph. | 
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| 33 | * Note that destructor does not deallocate either nodes or edges! (this is done by its subgraph!) | 
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| 34 | */ | 
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| 35 | SubGraph::~SubGraph() | 
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| 36 | { | 
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| 37 | }; | 
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| 38 |  | 
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| 39 | /** Constructor of class Node. | 
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| 40 | */ | 
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| 41 | Node::Node() | 
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| 42 | { | 
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| 43 | }; | 
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| 44 |  | 
|---|
| 45 | /** Destructor of class Node. | 
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| 46 | */ | 
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| 47 | Node::~Node() | 
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| 48 | { | 
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| 49 | }; | 
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| 50 |  | 
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| 51 | /** Constructor of class Edge. | 
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| 52 | */ | 
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| 53 | Edge::Edge() | 
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| 54 | { | 
|---|
| 55 | }; | 
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| 56 |  | 
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| 57 | /** Destructor of class Edge. | 
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| 58 | */ | 
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| 59 | Edge::~Edge() | 
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| 60 | { | 
|---|
| 61 | }; | 
|---|
| 62 |  | 
|---|
       
      
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